Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324329/Gau-2895.inp" -scrdir="/scratch/webmo-13362/324329/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2896. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-Jan-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------ 3-Isopropylaniline ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 C 11 B11 10 A10 1 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 N 14 B16 13 A15 12 D14 0 H 17 B17 14 A16 13 D15 0 H 17 B18 14 A17 13 D16 0 H 13 B19 12 A18 11 D17 0 H 12 B20 11 A19 10 D18 0 H 11 B21 12 A20 13 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.09 B16 1.52 B17 1.07 B18 1.07 B19 1.09 B20 1.09 B21 1.09 B22 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 109.47122 D1 120. D2 -120. D3 -180. D4 180. D5 -60. D6 60. D7 -60. D8 63.80928 D9 180. D10 0. D11 0. D12 0. D13 -180. D14 -180. D15 -180. D16 0. D17 -180. D18 -180. D19 -180. D20 60. 9 tetrahedral angles replaced. 9 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 1 0 -1.451926 0.000000 -1.603333 8 1 0 -1.965757 -0.889981 -0.150000 9 1 0 -1.965757 0.889981 -0.150000 10 6 0 0.725963 1.257405 -0.513333 11 6 0 2.111153 1.442637 -0.237404 12 6 0 2.782669 2.605736 -0.712237 13 6 0 2.068994 3.583603 -1.463000 14 6 0 0.683804 3.398371 -1.738929 15 6 0 0.012288 2.235272 -1.264096 16 1 0 -1.047633 2.093536 -1.475232 17 7 0 -0.077716 4.441796 -2.540024 18 1 0 -1.118189 4.302660 -2.747286 19 1 0 0.426687 5.315447 -2.896691 20 1 0 2.582825 4.473585 -1.826333 21 1 0 3.842590 2.747473 -0.501101 22 1 0 2.657243 0.694392 0.337065 23 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 H 2.163046 3.462461 4.294772 3.737486 3.737486 8 H 2.163046 2.740870 3.737486 3.080996 2.514809 9 H 2.163046 2.740870 3.737486 2.514809 3.080996 10 C 1.540000 2.514809 2.740870 2.740870 3.462461 11 C 2.567982 3.114054 2.799627 3.432015 4.112713 12 C 3.878194 4.427830 4.087924 4.544440 5.470664 13 C 4.389000 5.112823 5.025812 5.025812 6.165724 14 C 3.878194 4.771571 4.993320 4.581749 5.752423 15 C 2.567982 3.586021 4.007497 3.481267 4.480694 16 H 2.767081 3.817335 4.483798 3.626044 4.538835 17 N 5.117354 6.031765 6.379250 5.705174 6.954241 18 H 5.225975 6.176087 6.689232 5.799990 6.996930 19 H 6.068513 6.936877 7.187168 6.596177 7.901401 20 H 5.479000 6.165724 6.028425 6.028425 7.229629 21 H 4.750285 5.145891 4.610177 5.311307 6.163666 22 H 2.767081 2.998362 2.364511 3.542197 3.875454 23 H 1.090000 2.163046 2.488748 3.059760 2.488748 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 C 2.514809 2.740870 3.462461 2.740870 0.000000 11 C 3.853942 4.079522 4.697866 4.115126 1.424500 12 C 4.976065 5.051308 5.923150 5.080106 2.467306 13 C 5.112823 5.025812 6.165724 5.025812 2.849000 14 C 4.196708 4.016050 5.285342 3.979559 2.467306 15 C 2.775610 2.693593 3.862781 2.638879 1.424500 16 H 2.339144 2.136061 3.391248 2.011898 2.184034 17 N 5.072029 4.742931 6.140420 4.678921 3.859238 18 H 4.859507 4.464627 5.867520 4.371572 4.202978 19 H 6.120748 5.784111 7.195515 5.731740 4.715683 20 H 6.165724 6.028425 7.229629 6.028425 3.939000 21 H 5.964952 6.065923 6.862305 6.108227 3.454536 22 H 4.253308 4.597021 4.911171 4.652700 2.184034 23 H 2.163046 2.488748 2.488748 3.059760 2.163046 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 C 2.849000 2.467306 1.424500 0.000000 15 C 2.467306 2.849000 2.467306 1.424500 0.000000 16 H 3.454536 3.939000 3.454536 2.184034 1.090000 17 N 4.369000 3.859238 2.550459 1.520000 2.550459 18 H 4.990781 4.715683 3.510637 2.254263 2.784228 19 H 4.990781 4.202978 2.784228 2.254263 3.510637 20 H 3.454536 2.184034 1.090000 2.184034 3.454536 21 H 2.184034 1.090000 2.184034 3.454536 3.939000 22 H 1.090000 2.184034 3.454536 3.939000 3.454536 23 H 2.829913 4.182033 4.862177 4.506786 3.290916 16 17 18 19 20 16 H 0.000000 17 N 2.754786 0.000000 18 H 2.550163 1.070000 0.000000 19 H 3.817705 1.070000 1.853294 0.000000 20 H 4.355242 2.754786 3.817705 2.550163 0.000000 21 H 5.029000 4.732519 5.663328 4.899157 2.514500 22 H 4.355242 5.459000 6.065205 6.065205 4.355242 23 H 3.546246 5.789279 5.942242 6.703196 5.932027 21 22 23 21 H 0.000000 22 H 2.514500 0.000000 23 H 4.932615 2.755905 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037215 -0.059181 -0.358334 2 6 0 2.804253 0.544500 0.832809 3 1 0 2.668004 1.625910 0.842223 4 1 0 2.422650 0.122109 1.762359 5 1 0 3.865010 0.312763 0.736925 6 6 0 2.229714 -1.587045 -0.371636 7 1 0 1.686810 -2.014326 -1.214717 8 1 0 3.290470 -1.818783 -0.467520 9 1 0 1.848110 -2.009436 0.557915 10 6 0 0.538532 0.268228 -0.222865 11 6 0 0.098288 1.622212 -0.268838 12 6 0 -1.287994 1.925065 -0.143529 13 6 0 -2.234032 0.873935 0.027753 14 6 0 -1.793788 -0.480049 0.073725 15 6 0 -0.407506 -0.782902 -0.051584 16 1 0 -0.070640 -1.818945 -0.016406 17 7 0 -2.803250 -1.601648 0.256490 18 1 0 -2.472565 -2.618680 0.291021 19 1 0 -3.844543 -1.374162 0.350614 20 1 0 -3.294788 1.105673 0.123637 21 1 0 -1.624860 2.961108 -0.178706 22 1 0 0.822178 2.426516 -0.399899 23 1 0 2.418819 0.363210 -1.287885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1859714 0.9242606 0.6899444 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 501.6880187370 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 5.11D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -405.516375124 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0118 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 176 NBasis= 176 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 176 NOA= 37 NOB= 37 NVA= 139 NVB= 139 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= 23 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.71D-13 3.33D-08 XBig12= 1.88D+01 1.01D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.71D-13 3.33D-08 XBig12= 3.22D-02 9.84D-02. 3 vectors produced by pass 2 Test12= 1.71D-13 3.33D-08 XBig12= 1.51D-04 5.34D-03. 3 vectors produced by pass 3 Test12= 1.71D-13 3.33D-08 XBig12= 2.10D-07 1.07D-04. 3 vectors produced by pass 4 Test12= 1.71D-13 3.33D-08 XBig12= 4.13D-10 8.83D-06. 3 vectors produced by pass 5 Test12= 1.71D-13 3.33D-08 XBig12= 9.55D-13 4.19D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 = 156.4269 Anisotropy = 12.7185 XX= 161.3086 YX= -8.9438 ZX= -2.0269 XY= -3.7108 YY= 153.6081 ZY= 1.5799 XZ= 0.9663 YZ= -0.7865 ZZ= 154.3640 Eigenvalues: 150.0500 154.3248 164.9059 2 C Isotropic = 163.7513 Anisotropy = 31.8155 XX= 165.7557 YX= 5.8921 ZX= 11.4061 XY= 2.3646 YY= 161.6936 ZY= 9.3828 XZ= 18.3147 YZ= 13.6343 ZZ= 163.8047 Eigenvalues: 147.0601 159.2322 184.9616 3 H Isotropic = 30.7062 Anisotropy = 8.3421 XX= 29.4890 YX= 1.1651 ZX= 1.6547 XY= 0.3334 YY= 35.5821 ZY= 0.9733 XZ= 3.0223 YZ= 3.0134 ZZ= 27.0475 Eigenvalues: 25.4501 30.4009 36.2676 4 H Isotropic = 31.4715 Anisotropy = 6.2107 XX= 29.7877 YX= 0.6681 ZX= 0.4617 XY= 0.7423 YY= 29.3373 ZY= 0.0108 XZ= 2.2492 YZ= -0.7544 ZZ= 35.2895 Eigenvalues: 28.6273 30.1752 35.6120 5 H Isotropic = 31.0524 Anisotropy = 9.3996 XX= 36.8248 YX= 0.2937 ZX= 1.0700 XY= 0.6442 YY= 28.8654 ZY= 1.1972 XZ= 3.0825 YZ= 0.8626 ZZ= 27.4669 Eigenvalues: 26.6462 29.1922 37.3187 6 C Isotropic = 166.3823 Anisotropy = 19.0196 XX= 161.9351 YX= -4.1700 ZX= 0.7144 XY= 2.6534 YY= 177.0799 ZY= 8.1045 XZ= 1.6517 YZ= 4.1210 ZZ= 160.1320 Eigenvalues: 157.7188 162.3661 179.0621 7 H Isotropic = 30.7435 Anisotropy = 8.1064 XX= 29.9369 YX= 0.2499 ZX= 1.1981 XY= 1.4585 YY= 31.8443 ZY= 4.5120 XZ= 0.5064 YZ= 4.9209 ZZ= 30.4494 Eigenvalues: 26.3769 29.7059 36.1478 8 H Isotropic = 31.2067 Anisotropy = 8.4626 XX= 34.8209 YX= -2.7634 ZX= -1.2579 XY= -3.1534 YY= 31.6145 ZY= 1.1041 XZ= -1.0849 YZ= 1.2191 ZZ= 27.1846 Eigenvalues: 26.8675 29.9041 36.8484 9 H Isotropic = 30.9636 Anisotropy = 5.5969 XX= 31.1204 YX= 0.1213 ZX= -0.8566 XY= 0.9582 YY= 32.0840 ZY= -3.2117 XZ= -0.5688 YZ= -3.5899 ZZ= 29.6865 Eigenvalues: 27.2600 30.9360 34.6949 10 C Isotropic = 42.5856 Anisotropy = 183.6117 XX= -33.4254 YX= 6.2865 ZX= 24.2956 XY= 7.9136 YY= 0.6173 ZY= 11.3114 XZ= 23.8160 YZ= 18.4717 ZZ= 160.5650 Eigenvalues: -37.1165 -0.1200 164.9934 11 C Isotropic = 72.0600 Anisotropy = 148.2091 XX= 29.2332 YX= -35.5897 ZX= 15.7213 XY= -45.6287 YY= 18.5990 ZY= 13.1350 XZ= 18.1049 YZ= 13.3101 ZZ= 168.3478 Eigenvalues: -19.4120 64.7259 170.8661 12 C Isotropic = 61.1850 Anisotropy = 164.3707 XX= 44.1953 YX= 25.5453 ZX= 11.5627 XY= 25.5780 YY= -29.2697 ZY= 10.9851 XZ= 12.0689 YZ= 12.6190 ZZ= 168.6294 Eigenvalues: -37.5813 50.3708 170.7654 13 C Isotropic = 80.1382 Anisotropy = 130.8431 XX= 8.6578 YX= 14.7190 ZX= 15.7402 XY= 20.8317 YY= 66.5688 ZY= 4.6813 XZ= 16.7174 YZ= 6.0121 ZZ= 165.1880 Eigenvalues: 2.3945 70.6530 167.3669 14 C Isotropic = 38.2813 Anisotropy = 139.6155 XX= -3.7824 YX= -27.1231 ZX= 16.0160 XY= -27.6277 YY= -10.3965 ZY= 12.6035 XZ= 15.3170 YZ= 10.5658 ZZ= 129.0227 Eigenvalues: -36.8580 20.3435 131.3583 15 C Isotropic = 80.8884 Anisotropy = 131.5219 XX= 67.2662 YX= 21.4457 ZX= 9.9274 XY= 14.7629 YY= 7.9393 ZY= 9.9432 XZ= 5.2957 YZ= 5.7419 ZZ= 167.4596 Eigenvalues: 2.6666 71.4289 168.5696 16 H Isotropic = 25.4630 Anisotropy = 12.2451 XX= 33.2541 YX= 1.9382 ZX= -1.3100 XY= 1.4363 YY= 22.9553 ZY= -0.2068 XZ= -1.0465 YZ= 0.0488 ZZ= 20.1795 Eigenvalues: 20.0722 22.6903 33.6264 17 N Isotropic = 168.0355 Anisotropy = 94.1025 XX= 176.1240 YX= 48.7934 ZX= -7.0181 XY= 47.7435 YY= 185.7903 ZY= -8.0959 XZ= -6.5211 YZ= -8.6357 ZZ= 142.1923 Eigenvalues: 132.4064 140.9297 230.7705 18 H Isotropic = 27.5673 Anisotropy = 9.7435 XX= 27.3718 YX= 1.5784 ZX= -0.7131 XY= -1.7778 YY= 34.0054 ZY= -0.6504 XZ= -0.4776 YZ= -1.0533 ZZ= 21.3246 Eigenvalues: 21.2091 27.4298 34.0629 19 H Isotropic = 27.5546 Anisotropy = 10.7339 XX= 34.5387 YX= -1.1534 ZX= -1.2801 XY= 1.9953 YY= 26.6881 ZY= -0.5681 XZ= -1.4949 YZ= -0.2468 ZZ= 21.4370 Eigenvalues: 21.2675 26.6857 34.7105 20 H Isotropic = 25.8255 Anisotropy = 5.3891 XX= 26.1051 YX= 0.5932 ZX= -0.4102 XY= 0.6196 YY= 29.2543 ZY= -0.5572 XZ= -0.2573 YZ= -0.5614 ZZ= 22.1171 Eigenvalues: 22.0532 26.0051 29.4182 21 H Isotropic = 24.9127 Anisotropy = 4.3913 XX= 27.6381 YX= 0.4979 ZX= -0.5358 XY= 0.6925 YY= 25.2621 ZY= -0.3545 XZ= -0.5632 YZ= -0.2646 ZZ= 21.8377 Eigenvalues: 21.7675 25.1302 27.8402 22 H Isotropic = 25.2981 Anisotropy = 7.5283 XX= 27.3543 YX= -3.5572 ZX= 0.4710 XY= -2.7951 YY= 26.7871 ZY= -0.5884 XZ= 0.3798 YZ= -0.5591 ZZ= 21.7527 Eigenvalues: 21.6869 23.8903 30.3169 23 H Isotropic = 29.5050 Anisotropy = 6.9568 XX= 27.7998 YX= 0.5458 ZX= -1.9724 XY= -0.1478 YY= 29.1986 ZY= -2.0357 XZ= -3.8337 YZ= -2.8450 ZZ= 31.5166 Eigenvalues: 25.8393 28.5328 34.1429 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33951 -10.23438 -10.19022 -10.18846 -10.18784 Alpha occ. eigenvalues -- -10.18165 -10.17898 -10.17508 -10.16897 -10.16857 Alpha occ. eigenvalues -- -0.86201 -0.82178 -0.78280 -0.71848 -0.70698 Alpha occ. eigenvalues -- -0.67909 -0.61019 -0.58135 -0.55144 -0.49947 Alpha occ. eigenvalues -- -0.48263 -0.46264 -0.44266 -0.43102 -0.42386 Alpha occ. eigenvalues -- -0.41364 -0.39052 -0.37963 -0.36258 -0.35554 Alpha occ. eigenvalues -- -0.35148 -0.33747 -0.31971 -0.31378 -0.27546 Alpha occ. eigenvalues -- -0.23034 -0.18960 Alpha virt. eigenvalues -- 0.00730 0.01798 0.06270 0.09748 0.11455 Alpha virt. eigenvalues -- 0.12275 0.13476 0.14331 0.15524 0.16227 Alpha virt. eigenvalues -- 0.17146 0.17626 0.18636 0.19892 0.20754 Alpha virt. eigenvalues -- 0.21760 0.23444 0.24975 0.25586 0.26548 Alpha virt. eigenvalues -- 0.30622 0.32871 0.35568 0.36949 0.46134 Alpha virt. eigenvalues -- 0.50662 0.51905 0.52952 0.55071 0.55379 Alpha virt. eigenvalues -- 0.56124 0.57410 0.58691 0.60128 0.61003 Alpha virt. eigenvalues -- 0.61760 0.62201 0.63279 0.64162 0.66565 Alpha virt. eigenvalues -- 0.66782 0.69037 0.71080 0.73680 0.74612 Alpha virt. eigenvalues -- 0.77833 0.78833 0.81409 0.82990 0.83702 Alpha virt. eigenvalues -- 0.84091 0.85333 0.86193 0.86920 0.89654 Alpha virt. eigenvalues -- 0.90272 0.91577 0.92624 0.94137 0.94403 Alpha virt. eigenvalues -- 0.97132 0.99119 1.00816 1.01416 1.02745 Alpha virt. eigenvalues -- 1.04752 1.09146 1.10892 1.14926 1.17497 Alpha virt. eigenvalues -- 1.18880 1.25508 1.30649 1.31502 1.36484 Alpha virt. eigenvalues -- 1.37992 1.42811 1.46753 1.49347 1.50274 Alpha virt. eigenvalues -- 1.52307 1.53302 1.56275 1.66382 1.69397 Alpha virt. eigenvalues -- 1.72741 1.75357 1.78030 1.78940 1.80506 Alpha virt. eigenvalues -- 1.81610 1.85983 1.88716 1.91208 1.94031 Alpha virt. eigenvalues -- 1.95965 1.97735 2.01242 2.03385 2.04179 Alpha virt. eigenvalues -- 2.08401 2.12105 2.13657 2.17095 2.19136 Alpha virt. eigenvalues -- 2.21808 2.23699 2.26642 2.28255 2.29248 Alpha virt. eigenvalues -- 2.30327 2.31331 2.35769 2.38118 2.40188 Alpha virt. eigenvalues -- 2.46621 2.50375 2.54592 2.60942 2.61812 Alpha virt. eigenvalues -- 2.62692 2.71207 2.73677 2.76677 2.82359 Alpha virt. eigenvalues -- 2.85080 2.92772 3.08247 3.34247 3.75761 Alpha virt. eigenvalues -- 4.08012 4.12966 4.15163 4.20184 4.30752 Alpha virt. eigenvalues -- 4.35666 4.37924 4.55818 4.71588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996901 0.362680 -0.032291 -0.033122 -0.030781 0.366257 2 C 0.362680 5.120995 0.370862 0.373727 0.360134 -0.051843 3 H -0.032291 0.370862 0.567655 -0.028031 -0.028404 0.005615 4 H -0.033122 0.373727 -0.028031 0.565404 -0.029487 -0.007208 5 H -0.030781 0.360134 -0.028404 -0.029487 0.588725 -0.004996 6 C 0.366257 -0.051843 0.005615 -0.007208 -0.004996 5.126890 7 H -0.029176 0.005887 -0.000217 -0.000021 -0.000090 0.370140 8 H -0.029721 -0.003963 -0.000057 -0.000211 0.004218 0.364933 9 H -0.028717 -0.007609 0.000002 0.006264 -0.000056 0.371497 10 C 0.363760 -0.047557 -0.006536 -0.003759 0.005435 -0.048422 11 C -0.057112 -0.004408 0.004491 -0.000331 0.000187 0.004504 12 C 0.005019 0.000163 -0.000075 -0.000035 0.000002 -0.000174 13 C 0.000552 0.000005 -0.000004 -0.000013 0.000000 -0.000003 14 C 0.005771 -0.000201 0.000009 -0.000012 0.000002 0.000667 15 C -0.049740 -0.001566 -0.000074 0.001818 -0.000048 -0.009590 16 H -0.016952 0.000473 -0.000009 -0.000070 -0.000016 0.008508 17 N -0.000085 0.000001 0.000000 0.000000 0.000000 0.000001 18 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000011 19 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000161 0.000002 0.000005 0.000000 0.000000 0.000002 22 H -0.007119 0.000237 0.003282 0.000068 -0.000129 0.000126 23 H 0.372447 -0.045678 -0.002861 0.005833 -0.002840 -0.043477 7 8 9 10 11 12 1 C -0.029176 -0.029721 -0.028717 0.363760 -0.057112 0.005019 2 C 0.005887 -0.003963 -0.007609 -0.047557 -0.004408 0.000163 3 H -0.000217 -0.000057 0.000002 -0.006536 0.004491 -0.000075 4 H -0.000021 -0.000211 0.006264 -0.003759 -0.000331 -0.000035 5 H -0.000090 0.004218 -0.000056 0.005435 0.000187 0.000002 6 C 0.370140 0.364933 0.371497 -0.048422 0.004504 -0.000174 7 H 0.571844 -0.027582 -0.035688 -0.004594 -0.000036 -0.000006 8 H -0.027582 0.580538 -0.029229 0.004416 -0.000097 0.000002 9 H -0.035688 -0.029229 0.574593 -0.008957 -0.000062 -0.000004 10 C -0.004594 0.004416 -0.008957 4.693631 0.527665 -0.011289 11 C -0.000036 -0.000097 -0.000062 0.527665 5.012036 0.514297 12 C -0.000006 0.000002 -0.000004 -0.011289 0.514297 4.877477 13 C -0.000006 0.000000 -0.000008 -0.033368 -0.045325 0.530580 14 C 0.000070 -0.000014 0.000320 -0.011199 -0.034628 -0.009868 15 C 0.000507 0.000739 0.000902 0.541793 -0.053312 -0.041081 16 H 0.001792 -0.000017 0.001469 -0.039721 0.005416 0.000117 17 N -0.000003 0.000000 -0.000003 0.003188 0.000495 0.003431 18 H -0.000007 0.000000 -0.000009 -0.000144 -0.000003 -0.000080 19 H 0.000000 0.000000 0.000000 -0.000053 -0.000006 -0.000085 20 H 0.000000 0.000000 0.000000 0.000421 0.004232 -0.041187 21 H 0.000000 0.000000 0.000000 0.003082 -0.037138 0.353498 22 H 0.000004 -0.000005 0.000003 -0.045956 0.355506 -0.043331 23 H -0.003767 -0.002987 0.005835 -0.036228 -0.005428 -0.000030 13 14 15 16 17 18 1 C 0.000552 0.005771 -0.049740 -0.016952 -0.000085 0.000003 2 C 0.000005 -0.000201 -0.001566 0.000473 0.000001 0.000000 3 H -0.000004 0.000009 -0.000074 -0.000009 0.000000 0.000000 4 H -0.000013 -0.000012 0.001818 -0.000070 0.000000 0.000000 5 H 0.000000 0.000002 -0.000048 -0.000016 0.000000 0.000000 6 C -0.000003 0.000667 -0.009590 0.008508 0.000001 -0.000011 7 H -0.000006 0.000070 0.000507 0.001792 -0.000003 -0.000007 8 H 0.000000 -0.000014 0.000739 -0.000017 0.000000 0.000000 9 H -0.000008 0.000320 0.000902 0.001469 -0.000003 -0.000009 10 C -0.033368 -0.011199 0.541793 -0.039721 0.003188 -0.000144 11 C -0.045325 -0.034628 -0.053312 0.005416 0.000495 -0.000003 12 C 0.530580 -0.009868 -0.041081 0.000117 0.003431 -0.000080 13 C 4.992607 0.534858 -0.056032 0.004996 -0.054825 0.003016 14 C 0.534858 4.521933 0.489875 -0.044699 0.271017 -0.017062 15 C -0.056032 0.489875 5.105653 0.344493 -0.045869 -0.003461 16 H 0.004996 -0.044699 0.344493 0.615275 -0.006195 0.004860 17 N -0.054825 0.271017 -0.045869 -0.006195 7.060780 0.309209 18 H 0.003016 -0.017062 -0.003461 0.004860 0.309209 0.405290 19 H -0.002768 -0.018133 0.002776 -0.000030 0.310302 -0.025112 20 H 0.348587 -0.040643 0.005213 -0.000150 -0.006902 -0.000013 21 H -0.038692 0.003049 0.000865 0.000014 -0.000073 0.000002 22 H 0.004270 0.000438 0.005135 -0.000145 0.000003 0.000000 23 H 0.000014 -0.000118 0.002489 0.000136 0.000001 0.000000 19 20 21 22 23 1 C 0.000001 0.000007 -0.000161 -0.007119 0.372447 2 C 0.000000 0.000000 0.000002 0.000237 -0.045678 3 H 0.000000 0.000000 0.000005 0.003282 -0.002861 4 H 0.000000 0.000000 0.000000 0.000068 0.005833 5 H 0.000000 0.000000 0.000000 -0.000129 -0.002840 6 C 0.000000 0.000000 0.000002 0.000126 -0.043477 7 H 0.000000 0.000000 0.000000 0.000004 -0.003767 8 H 0.000000 0.000000 0.000000 -0.000005 -0.002987 9 H 0.000000 0.000000 0.000000 0.000003 0.005835 10 C -0.000053 0.000421 0.003082 -0.045956 -0.036228 11 C -0.000006 0.004232 -0.037138 0.355506 -0.005428 12 C -0.000085 -0.041187 0.353498 -0.043331 -0.000030 13 C -0.002768 0.348587 -0.038692 0.004270 0.000014 14 C -0.018133 -0.040643 0.003049 0.000438 -0.000118 15 C 0.002776 0.005213 0.000865 0.005135 0.002489 16 H -0.000030 -0.000150 0.000014 -0.000145 0.000136 17 N 0.310302 -0.006902 -0.000073 0.000003 0.000001 18 H -0.025112 -0.000013 0.000002 0.000000 0.000000 19 H 0.404435 0.004673 -0.000001 0.000000 0.000000 20 H 0.004673 0.614299 -0.004861 -0.000154 0.000000 21 H -0.000001 -0.004861 0.596644 -0.004212 0.000000 22 H 0.000000 -0.000154 -0.004212 0.612120 0.002189 23 H 0.000000 0.000000 0.000000 0.002189 0.614085 Mulliken charges: 1 1 C -0.158422 2 C -0.432340 3 H 0.146638 4 H 0.149184 5 H 0.138143 6 C -0.453415 7 H 0.150950 8 H 0.139035 9 H 0.149455 10 C 0.154393 11 C -0.190942 12 C -0.137341 13 C -0.188442 14 C 0.348569 15 C -0.241485 16 H 0.120455 17 N -0.844472 18 H 0.323524 19 H 0.324001 20 H 0.116480 21 H 0.127976 22 H 0.117671 23 H 0.140386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018036 2 C 0.001625 6 C -0.013975 10 C 0.154393 11 C -0.073272 12 C -0.009365 13 C -0.071962 14 C 0.348569 15 C -0.121029 17 N -0.196947 Electronic spatial extent (au): = 1719.8171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5469 Y= -0.9612 Z= 0.0974 Tot= 1.1102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4989 YY= -54.8986 ZZ= -65.4294 XY= 2.4609 XZ= -1.8042 YZ= -1.0947 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1101 YY= 2.7104 ZZ= -7.8204 XY= 2.4609 XZ= -1.8042 YZ= -1.0947 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.9659 YYY= -10.6073 ZZZ= 0.2207 XYY= -14.2101 XXY= -8.5785 XXZ= 3.1613 XZZ= 5.1163 YZZ= -2.6465 YYZ= 1.0900 XYZ= 0.9069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1336.4561 YYYY= -590.6040 ZZZZ= -142.1953 XXXY= 44.7612 XXXZ= -32.2669 YYYX= 43.3501 YYYZ= -10.7141 ZZZX= -1.6822 ZZZY= 0.7307 XXYY= -335.0472 XXZZ= -297.1370 YYZZ= -142.8944 XXYZ= -9.7686 YYXZ= -6.1393 ZZXY= 0.3149 N-N= 5.016880187370D+02 E-N=-1.942038327152D+03 KE= 4.007821431353D+02 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C9H13N1\AVANAARTSEN\27-Jan-201 9\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\3-Isopropylaniline\\0,1\ C\C,1,1.54\H,2,1.09,1,109.47122063\H,2,1.09,1,109.47122063,3,120.,0\H, 2,1.09,1,109.47122063,3,-120.,0\C,1,1.54,2,109.47122063,3,-180.,0\H,6, 1.09,1,109.47122063,2,179.9999991,0\H,6,1.09,1,109.47122063,2,-60.,0\H ,6,1.09,1,109.47122063,2,60.,0\C,1,1.54,2,109.47122063,3,-60.,0\C,10,1 .4245,1,120.,2,63.80927929,0\C,11,1.4245,10,120.,1,179.9999981,0\C,12, 1.4245,11,120.,10,0.00000256,0\C,13,1.4245,12,120.,11,-0.00000148,0\C, 14,1.4245,13,120.,12,0.,0\H,15,1.09,14,120.,13,-180.,0\N,14,1.52,13,12 0.,12,-180.,0\H,17,1.07,14,120.,13,-180.,0\H,17,1.07,14,120.,13,0.,0\H ,13,1.09,12,120.,11,-180.,0\H,12,1.09,11,120.,10,-180.,0\H,11,1.09,12, 120.,13,-180.,0\H,1,1.09,2,109.47122063,3,60.,0\\Version=EM64L-G09RevD .01\State=1-A\HF=-405.5163751\RMSD=4.403e-09\Dipole=-0.2892408,0.23695 04,-0.2257627\Quadrupole=0.7803115,2.2585322,-3.0388436,-0.1559829,1.9 4351,-4.5481629\PG=C01 [X(C9H13N1)]\\@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 2 minutes 15.6 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 27 13:16:41 2019.