Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556377/Gau-4637.inp" -scrdir="/scratch/webmo-13362/556377/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4638. 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). 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 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 25-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #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; --------------------------- C8H9O2N phenacetin isomer 1 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 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 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 O 7 B11 6 A10 5 D9 0 H 12 B12 7 A11 6 D10 0 H 6 B13 5 A12 4 D11 0 H 5 B14 4 A13 9 D12 0 H 3 B15 4 A14 5 D13 0 O 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.52519 B2 1.37759 B3 1.41492 B4 1.40473 B5 1.39167 B6 1.39764 B7 1.3972 B8 1.39294 B9 1.0885 B10 1.08851 B11 1.37071 B12 0.96956 B13 1.08549 B14 1.08075 B15 1.01121 B16 1.22278 B17 1.09036 B18 1.0967 B19 1.0967 A1 113.49196 A2 129.17615 A3 123.47347 A4 120.00335 A5 120.88068 A6 119.31279 A7 119.96808 A8 119.14216 A9 120.3065 A10 117.74672 A11 108.92737 A12 120.29595 A13 119.32511 A14 114.78425 A15 122.3918 A16 108.34398 A17 111.26878 A18 111.26878 D1 180. D2 0. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 180. D14 180. D15 180. D16 -60.17397 D17 60.17397 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 1.525191 3 7 0 1.263412 0.000000 2.074327 4 6 0 1.645913 0.000000 3.436560 5 6 0 0.727250 0.000000 4.499252 6 6 0 1.183874 0.000000 5.813872 7 6 0 2.552345 0.000000 6.097926 8 6 0 3.469712 0.000000 5.044071 9 6 0 3.016382 0.000000 3.726965 10 1 0 3.742822 0.000000 2.916341 11 1 0 4.539184 0.000000 5.246782 12 8 0 2.930631 0.000000 7.415401 13 1 0 3.898938 0.000000 7.464572 14 1 0 0.478190 0.000000 6.638670 15 1 0 -0.331738 0.000000 4.283466 16 1 0 2.032706 0.000000 1.418021 17 8 0 -1.032521 0.000000 2.180241 18 1 0 -1.034950 0.000000 -0.343159 19 1 0 0.508309 0.886624 -0.397819 20 1 0 0.508309 -0.886624 -0.397819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525191 0.000000 3 N 2.428795 1.377593 0.000000 4 C 3.810377 2.522372 1.414915 0.000000 5 C 4.557648 3.061687 2.483491 1.404726 0.000000 6 C 5.933183 4.449083 3.740390 2.421795 1.391665 7 C 6.610534 5.236828 4.225008 2.811492 2.426258 8 C 6.122218 4.941803 3.699613 2.431118 2.796055 9 C 4.794666 3.734484 2.409173 1.400900 2.415896 10 H 4.744867 3.992996 2.618484 2.160476 3.405771 11 H 6.937789 5.869790 4.560170 3.412905 3.884539 12 O 7.973504 6.578995 5.595237 4.181109 3.654971 13 H 8.421494 7.104785 6.000061 4.615301 4.341973 14 H 6.655870 5.135790 4.631393 3.408385 2.153867 15 H 4.296293 2.778153 2.724848 2.151361 1.080750 16 H 2.478442 2.035529 1.011212 2.055263 3.346370 17 O 2.412374 1.222780 2.298375 2.958436 2.911117 18 H 1.090358 2.135849 3.335672 4.633929 5.153085 19 H 1.096695 2.177716 2.732726 4.096670 4.981500 20 H 1.096695 2.177716 2.732726 4.096670 4.981500 6 7 8 9 10 6 C 0.000000 7 C 1.397640 0.000000 8 C 2.411980 1.397201 0.000000 9 C 2.777277 2.415944 1.392939 0.000000 10 H 3.865734 3.397016 2.145187 1.088497 0.000000 11 H 3.402895 2.161476 1.088514 2.151458 2.462752 12 O 2.369821 1.370708 2.431833 3.689433 4.571782 13 H 3.177481 1.918603 2.458264 3.840393 4.550910 14 H 1.085487 2.143484 3.389978 3.862700 4.951117 15 H 2.153886 3.407374 3.876796 3.394054 4.297798 16 H 4.477054 4.708665 3.900414 2.509749 2.273645 17 O 4.256252 5.310321 5.335881 4.334278 4.831743 18 H 6.544632 7.372669 7.022409 5.742752 5.783722 19 H 6.310911 6.867233 6.258608 4.908194 4.715064 20 H 6.310911 6.867233 6.258608 4.908194 4.715064 11 12 13 14 15 11 H 0.000000 12 O 2.700065 0.000000 13 H 2.308356 0.969555 0.000000 14 H 4.292904 2.572504 3.519039 0.000000 15 H 4.965266 4.522396 5.293209 2.490576 0.000000 16 H 4.576226 6.064225 6.328001 5.447173 3.715019 17 O 6.359840 6.566084 7.227963 4.707424 2.216901 18 H 7.894201 8.713270 9.236012 7.143915 4.679761 19 H 6.992537 8.228010 8.608116 7.092192 4.837997 20 H 6.992537 8.228010 8.608116 7.092192 4.837997 16 17 18 19 20 16 H 0.000000 17 O 3.158574 0.000000 18 H 3.537268 2.523401 0.000000 19 H 2.531237 3.131558 1.780657 0.000000 20 H 2.531237 3.131558 1.780657 1.773248 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 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 -3.363934 2.163183 -0.000000 2 6 0 -2.458974 0.935480 -0.000000 3 7 0 -1.116164 1.243088 -0.000000 4 6 0 -0.000000 0.373512 -0.000000 5 6 0 -0.108938 -1.026983 0.000000 6 6 0 1.038641 -1.814253 0.000000 7 6 0 2.308733 -1.230931 0.000000 8 6 0 2.421872 0.161682 -0.000000 9 6 0 1.275469 0.952908 -0.000000 10 1 0 1.379240 2.036447 -0.000000 11 1 0 3.403021 0.633073 -0.000000 12 8 0 3.394948 -2.066980 0.000000 13 1 0 4.203563 -1.532023 0.000000 14 1 0 0.959988 -2.896887 0.000000 15 1 0 -1.089406 -1.481629 0.000000 16 1 0 -0.886335 2.227836 -0.000000 17 8 0 -2.901433 -0.204441 0.000000 18 1 0 -4.400628 1.825329 -0.000000 19 1 0 -3.190813 2.785009 0.886624 20 1 0 -3.190813 2.785009 -0.886624 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5888855 0.5432568 0.4732344 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 569.8914389432 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 183 RedAO= T EigKep= 4.20D-04 NBF= 137 46 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 137 46 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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') (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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.479374983 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 183 NBasis= 183 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 183 NOA= 40 NOB= 40 NVA= 143 NVB= 143 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= 20 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= 1.91D-13 3.33D-08 XBig12= 2.48D+01 1.21D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.91D-13 3.33D-08 XBig12= 5.96D-02 1.14D-01. 3 vectors produced by pass 2 Test12= 1.91D-13 3.33D-08 XBig12= 2.07D-04 5.10D-03. 3 vectors produced by pass 3 Test12= 1.91D-13 3.33D-08 XBig12= 4.41D-07 2.59D-04. 3 vectors produced by pass 4 Test12= 1.91D-13 3.33D-08 XBig12= 1.71D-09 1.52D-05. 3 vectors produced by pass 5 Test12= 1.91D-13 3.33D-08 XBig12= 4.47D-12 5.34D-07. 1 vectors produced by pass 6 Test12= 1.91D-13 3.33D-08 XBig12= 1.29D-14 3.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 166.1833 Anisotropy = 44.8403 XX= 182.2085 YX= -11.2321 ZX= 0.0000 XY= -20.9537 YY= 177.4026 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 138.9388 Eigenvalues: 138.9388 163.5343 196.0769 2 C Isotropic = 34.8138 Anisotropy = 93.2414 XX= -37.7032 YX= 38.3160 ZX= 0.0000 XY= 24.5113 YY= 45.1699 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 96.9747 Eigenvalues: -48.2648 55.7314 96.9747 3 N Isotropic = 123.7370 Anisotropy = 105.9511 XX= 191.7373 YX= -47.7399 ZX= -0.0000 XY= 5.7794 YY= 27.2456 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 152.2281 Eigenvalues: 24.6118 152.2281 194.3710 4 C Isotropic = 63.6873 Anisotropy = 131.7576 XX= 7.9722 YX= 35.7018 ZX= -0.0000 XY= 36.1197 YY= 31.5640 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 151.5257 Eigenvalues: -18.0304 57.5666 151.5257 5 C Isotropic = 75.3918 Anisotropy = 159.9148 XX= 9.5109 YX= -20.1776 ZX= 0.0000 XY= -21.9861 YY= 34.6628 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 182.0017 Eigenvalues: -2.4610 46.6348 182.0017 6 C Isotropic = 79.7287 Anisotropy = 138.4074 XX= 63.0779 YX= -2.3295 ZX= 0.0000 XY= -7.9127 YY= 4.1079 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 172.0003 Eigenvalues: 3.6665 63.5193 172.0003 7 C Isotropic = 46.2877 Anisotropy = 127.3558 XX= -9.3613 YX= 28.9610 ZX= -0.0000 XY= 31.8130 YY= 17.0328 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 131.1915 Eigenvalues: -29.2933 36.9648 131.1915 8 C Isotropic = 83.9835 Anisotropy = 116.5229 XX= 21.4046 YX= -28.1410 ZX= -0.0000 XY= -23.5877 YY= 68.8804 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 161.6654 Eigenvalues: 10.0362 80.2488 161.6654 9 C Isotropic = 80.4896 Anisotropy = 122.7172 XX= 73.2607 YX= -7.9107 ZX= -0.0000 XY= -6.3458 YY= 5.9071 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 162.3011 Eigenvalues: 5.1609 74.0068 162.3011 10 H Isotropic = 26.2049 Anisotropy = 6.0602 XX= 30.1792 YX= -0.1928 ZX= -0.0000 XY= -0.8314 YY= 26.2613 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 22.1742 Eigenvalues: 22.1742 26.1955 30.2450 11 H Isotropic = 26.2187 Anisotropy = 4.7336 XX= 27.4153 YX= -1.3744 ZX= -0.0000 XY= -0.8992 YY= 28.7147 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 22.5260 Eigenvalues: 22.5260 26.7556 29.3744 12 O Isotropic = 219.0637 Anisotropy = 54.1961 XX= 234.9914 YX= -38.5942 ZX= 0.0000 XY= -28.3072 YY= 199.8091 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 222.3906 Eigenvalues: 179.6061 222.3906 255.1944 13 H Isotropic = 28.9788 Anisotropy = 12.4211 XX= 36.4271 YX= 3.1902 ZX= -0.0000 XY= 2.0636 YY= 28.9698 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.5395 Eigenvalues: 21.5395 28.1374 37.2595 14 H Isotropic = 25.5255 Anisotropy = 4.9995 XX= 28.8559 YX= 0.0708 ZX= -0.0000 XY= -0.2472 YY= 25.8412 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.8793 Eigenvalues: 21.8793 25.8386 28.8585 15 H Isotropic = 23.5927 Anisotropy = 9.2147 XX= 26.7061 YX= -3.0817 ZX= -0.0000 XY= -2.4914 YY= 27.1730 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 16.8991 Eigenvalues: 16.8991 24.1432 29.7359 16 H Isotropic = 26.7545 Anisotropy = 7.8116 XX= 31.6177 YX= -2.0414 ZX= -0.0000 XY= -0.1731 YY= 28.4036 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.2422 Eigenvalues: 20.2422 28.0591 31.9622 17 O Isotropic = -81.6355 Anisotropy = 613.1342 XX= -259.6816 YX= -134.5736 ZX= -0.0000 XY= -89.6445 YY= -312.3454 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 327.1206 Eigenvalues: -401.1734 -170.8536 327.1206 18 H Isotropic = 30.5853 Anisotropy = 7.0550 XX= 35.2699 YX= 2.4752 ZX= 0.0000 XY= -1.8145 YY= 29.4581 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.0278 Eigenvalues: 27.0278 29.4394 35.2886 19 H Isotropic = 30.2237 Anisotropy = 5.5610 XX= 30.0978 YX= -1.6711 ZX= -0.3341 XY= -0.6899 YY= 30.9363 ZY= 3.7532 XZ= -0.0211 YZ= 2.8536 ZZ= 29.6369 Eigenvalues: 26.8005 29.9395 33.9310 20 H Isotropic = 30.2237 Anisotropy = 5.5610 XX= 30.0978 YX= -1.6711 ZX= 0.3341 XY= -0.6899 YY= 30.9363 ZY= -3.7532 XZ= 0.0211 YZ= -2.8536 ZZ= 29.6369 Eigenvalues: 26.8005 29.9395 33.9310 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17634 -19.11644 -14.37489 -10.29368 -10.24538 Alpha occ. eigenvalues -- -10.23057 -10.19685 -10.19562 -10.19341 -10.18346 Alpha occ. eigenvalues -- -10.18283 -1.05563 -1.03521 -0.93865 -0.84406 Alpha occ. eigenvalues -- -0.75968 -0.74913 -0.71758 -0.63959 -0.61275 Alpha occ. eigenvalues -- -0.58087 -0.54487 -0.52745 -0.48347 -0.46309 Alpha occ. eigenvalues -- -0.45379 -0.44100 -0.42513 -0.41721 -0.40714 Alpha occ. eigenvalues -- -0.40139 -0.39185 -0.38536 -0.37632 -0.34130 Alpha occ. eigenvalues -- -0.34011 -0.28518 -0.25183 -0.25016 -0.20034 Alpha virt. eigenvalues -- -0.00216 -0.00017 0.05094 0.06642 0.06819 Alpha virt. eigenvalues -- 0.09892 0.12354 0.15014 0.16081 0.16375 Alpha virt. eigenvalues -- 0.17558 0.18326 0.19770 0.22116 0.23764 Alpha virt. eigenvalues -- 0.26327 0.29822 0.32001 0.32730 0.35221 Alpha virt. eigenvalues -- 0.37240 0.39893 0.49836 0.51336 0.51464 Alpha virt. eigenvalues -- 0.53084 0.53471 0.54445 0.55752 0.57703 Alpha virt. eigenvalues -- 0.58783 0.58842 0.59696 0.60818 0.61622 Alpha virt. eigenvalues -- 0.63308 0.63764 0.64807 0.67325 0.67492 Alpha virt. eigenvalues -- 0.71128 0.73165 0.75662 0.77739 0.81334 Alpha virt. eigenvalues -- 0.81810 0.82658 0.84997 0.85558 0.86124 Alpha virt. eigenvalues -- 0.87573 0.88788 0.89828 0.90795 0.94317 Alpha virt. eigenvalues -- 0.95027 0.96061 0.96607 0.98816 1.00062 Alpha virt. eigenvalues -- 1.03266 1.03847 1.06088 1.14835 1.16301 Alpha virt. eigenvalues -- 1.17812 1.24096 1.24397 1.27660 1.29207 Alpha virt. eigenvalues -- 1.29509 1.35171 1.37009 1.37657 1.38145 Alpha virt. eigenvalues -- 1.44791 1.45616 1.46446 1.49498 1.51305 Alpha virt. eigenvalues -- 1.53071 1.57524 1.65100 1.70831 1.73463 Alpha virt. eigenvalues -- 1.74338 1.78945 1.80675 1.81238 1.82671 Alpha virt. eigenvalues -- 1.83270 1.87234 1.87454 1.91521 1.94575 Alpha virt. eigenvalues -- 1.94988 1.96675 1.98220 2.02864 2.06190 Alpha virt. eigenvalues -- 2.06861 2.11902 2.13327 2.13393 2.15284 Alpha virt. eigenvalues -- 2.19802 2.25735 2.29589 2.30979 2.33408 Alpha virt. eigenvalues -- 2.34712 2.35828 2.40872 2.43130 2.43137 Alpha virt. eigenvalues -- 2.50062 2.53702 2.58459 2.62886 2.64752 Alpha virt. eigenvalues -- 2.68880 2.69621 2.72873 2.75618 2.81586 Alpha virt. eigenvalues -- 2.88358 2.95291 2.96403 2.98169 3.07669 Alpha virt. eigenvalues -- 3.29355 3.43594 3.93895 4.03587 4.09145 Alpha virt. eigenvalues -- 4.10271 4.12121 4.19196 4.23991 4.33137 Alpha virt. eigenvalues -- 4.40021 4.52142 4.77548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346298 0.340223 -0.129819 0.005406 0.000428 0.000006 2 C 0.340223 4.335895 0.238851 -0.024622 -0.003506 0.000460 3 N -0.129819 0.238851 7.281943 0.230355 -0.063153 0.005022 4 C 0.005406 -0.024622 0.230355 4.535511 0.557172 -0.019332 5 C 0.000428 -0.003506 -0.063153 0.557172 4.996409 0.494038 6 C 0.000006 0.000460 0.005022 -0.019332 0.494038 4.988072 7 C 0.000000 -0.000004 0.000256 -0.035386 -0.017692 0.537731 8 C 0.000001 -0.000087 0.005540 -0.016472 -0.041157 -0.064575 9 C -0.000415 0.004959 -0.056340 0.512249 -0.060355 -0.038902 10 H -0.000007 0.000112 -0.009717 -0.044863 0.006096 0.000475 11 H -0.000000 0.000001 -0.000100 0.003552 0.000557 0.005256 12 O 0.000000 -0.000000 -0.000000 0.000178 0.002835 -0.050353 13 H -0.000000 -0.000000 -0.000000 -0.000030 -0.000164 0.006224 14 H -0.000000 -0.000002 -0.000092 0.003568 -0.040065 0.348636 15 H 0.000523 0.002395 -0.012689 -0.027886 0.339590 -0.039000 16 H 0.002277 -0.022282 0.295740 -0.028316 0.005197 -0.000025 17 O -0.075102 0.600092 -0.091561 -0.003331 -0.008954 0.000809 18 H 0.358607 -0.020481 0.004786 -0.000083 -0.000004 -0.000000 19 H 0.352157 -0.023030 0.002968 -0.000074 -0.000013 -0.000000 20 H 0.352157 -0.023030 0.002968 -0.000074 -0.000013 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000001 -0.000415 -0.000007 -0.000000 0.000000 2 C -0.000004 -0.000087 0.004959 0.000112 0.000001 -0.000000 3 N 0.000256 0.005540 -0.056340 -0.009717 -0.000100 -0.000000 4 C -0.035386 -0.016472 0.512249 -0.044863 0.003552 0.000178 5 C -0.017692 -0.041157 -0.060355 0.006096 0.000557 0.002835 6 C 0.537731 -0.064575 -0.038902 0.000475 0.005256 -0.050353 7 C 4.490731 0.502202 -0.010306 0.003210 -0.043643 0.283133 8 C 0.502202 5.070998 0.488102 -0.032403 0.343849 -0.060075 9 C -0.010306 0.488102 5.049256 0.340580 -0.033968 0.004808 10 H 0.003210 -0.032403 0.340580 0.614331 -0.006505 -0.000054 11 H -0.043643 0.343849 -0.033968 -0.006505 0.610510 -0.005391 12 O 0.283133 -0.060075 0.004808 -0.000054 -0.005391 8.230012 13 H -0.031680 -0.004745 0.000583 -0.000016 0.006966 0.242394 14 H -0.036783 0.007003 0.000325 0.000015 -0.000188 -0.001332 15 H 0.004038 0.000118 0.006084 -0.000159 0.000010 -0.000043 16 H -0.000023 0.000042 -0.005701 0.008660 -0.000017 -0.000000 17 O -0.000004 -0.000003 0.000318 0.000004 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000003 0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 0.000003 -0.000005 0.000000 0.000000 20 H -0.000000 -0.000000 0.000003 -0.000005 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000523 0.002277 -0.075102 0.358607 2 C -0.000000 -0.000002 0.002395 -0.022282 0.600092 -0.020481 3 N -0.000000 -0.000092 -0.012689 0.295740 -0.091561 0.004786 4 C -0.000030 0.003568 -0.027886 -0.028316 -0.003331 -0.000083 5 C -0.000164 -0.040065 0.339590 0.005197 -0.008954 -0.000004 6 C 0.006224 0.348636 -0.039000 -0.000025 0.000809 -0.000000 7 C -0.031680 -0.036783 0.004038 -0.000023 -0.000004 -0.000000 8 C -0.004745 0.007003 0.000118 0.000042 -0.000003 -0.000000 9 C 0.000583 0.000325 0.006084 -0.005701 0.000318 0.000003 10 H -0.000016 0.000015 -0.000159 0.008660 0.000004 0.000000 11 H 0.006966 -0.000188 0.000010 -0.000017 -0.000000 0.000000 12 O 0.242394 -0.001332 -0.000043 -0.000000 0.000000 -0.000000 13 H 0.375431 -0.000327 0.000004 -0.000000 -0.000000 0.000000 14 H -0.000327 0.580435 -0.005651 0.000003 -0.000001 0.000000 15 H 0.000004 -0.005651 0.517844 -0.000190 0.026567 0.000001 16 H -0.000000 0.000003 -0.000190 0.414129 0.003431 -0.000177 17 O -0.000000 -0.000001 0.026567 0.003431 8.029331 0.005418 18 H 0.000000 0.000000 0.000001 -0.000177 0.005418 0.499982 19 H 0.000000 0.000000 -0.000015 0.000771 0.001169 -0.020323 20 H 0.000000 0.000000 -0.000015 0.000771 0.001169 -0.020323 19 20 1 C 0.352157 0.352157 2 C -0.023030 -0.023030 3 N 0.002968 0.002968 4 C -0.000074 -0.000074 5 C -0.000013 -0.000013 6 C -0.000000 -0.000000 7 C -0.000000 -0.000000 8 C -0.000000 -0.000000 9 C 0.000003 0.000003 10 H -0.000005 -0.000005 11 H 0.000000 0.000000 12 O 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H -0.000015 -0.000015 16 H 0.000771 0.000771 17 O 0.001169 0.001169 18 H -0.020323 -0.020323 19 H 0.546570 -0.029115 20 H -0.029115 0.546570 Mulliken charges: 1 1 C -0.552741 2 C 0.594057 3 N -0.704958 4 C 0.352477 5 C -0.167247 6 C -0.174543 7 C 0.354222 8 C -0.198339 9 C -0.201289 10 H 0.120249 11 H 0.119111 12 O -0.646112 13 H 0.405360 14 H 0.144455 15 H 0.188473 16 H 0.325709 17 O -0.489351 18 H 0.192596 19 H 0.168935 20 H 0.168935 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022274 2 C 0.594057 3 N -0.379249 4 C 0.352477 5 C 0.021226 6 C -0.030088 7 C 0.354222 8 C -0.079228 9 C -0.081040 12 O -0.240751 17 O -0.489351 Electronic spatial extent (au): = 2251.7263 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1619 Y= 4.2181 Z= 0.0000 Tot= 4.7399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3726 YY= -57.6847 ZZ= -66.0979 XY= -3.8022 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0125 YY= 2.7004 ZZ= -5.7128 XY= -3.8022 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.2768 YYY= 17.6940 ZZZ= 0.0000 XYY= -22.6680 XXY= 23.7026 XXZ= 0.0000 XZZ= -5.2270 YZZ= 0.3567 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1699.5795 YYYY= -770.4737 ZZZZ= -69.4535 XXXY= 298.9088 XXXZ= -0.0000 YYYX= 403.2269 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -479.1452 XXZZ= -351.1165 YYZZ= -147.9850 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 125.1502 N-N= 5.698914389432D+02 E-N=-2.340806012724D+03 KE= 5.106907145456D+02 Symmetry A' KE= 4.905730567361D+02 Symmetry A" KE= 2.011765780953D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C8H9N1O2\BESSELMAN\25-Dec-2020 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C8H9O2N phenacetin isomer 1\\0,1\C\C,1,1.525190892\N,2,1.377592602,1,113.4919632\C,3,1.41491501 3,2,129.1761455,1,180.,0\C,4,1.404725501,3,123.4734656,2,0.,0\C,5,1.39 1665051,4,120.003352,3,180.,0\C,6,1.397640241,5,120.8806771,4,0.,0\C,7 ,1.397201274,6,119.3127913,5,0.,0\C,8,1.392938772,7,119.9680784,6,0.,0 \H,9,1.088496755,8,119.1421581,7,180.,0\H,8,1.088514049,7,120.3064973, 6,180.,0\O,7,1.370708195,6,117.7467207,5,180.,0\H,12,0.969555161,7,108 .9273719,6,180.,0\H,6,1.085487297,5,120.2959491,4,180.,0\H,5,1.0807499 64,4,119.3251149,9,180.,0\H,3,1.01121214,4,114.7842543,5,180.,0\O,2,1. 22277956,1,122.3918,3,180.,0\H,1,1.090357636,2,108.3439752,3,180.,0\H, 1,1.096695296,2,111.2687801,3,-60.17397167,0\H,1,1.096695296,2,111.268 7801,3,60.17397167,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-515.4793 75\RMSD=3.231e-09\Dipole=1.6693345,0.,-0.8311532\Quadrupole=-0.5422502 ,-4.2473625,4.7896128,0.,0.9472466,0.\PG=CS [SG(C8H7N1O2),X(H2)]\\@ The archive entry for this job was punched. TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 3 minutes 40.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.9 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Dec 25 09:14:35 2020.