Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567415/Gau-16727.inp" -scrdir="/scratch/webmo-5066/567415/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16728. 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 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------- #N M062X/cc-pVTZ NMR Geom=Connectivity -------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 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; -------------------------- 6. Acetominophen (C8H9O2N) -------------------------- 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 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 O 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 4 A13 9 D12 0 H 3 B15 4 A14 5 D13 0 O 2 B16 3 A15 4 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 1.51376 B2 1.36896 B3 1.40989 B4 1.39151 B5 1.38443 B6 1.38777 B7 1.38735 B8 1.39492 B9 1.07646 B10 1.08101 B11 1.36343 B12 0.96033 B13 1.08342 B14 1.08344 B15 1.00628 B16 1.21084 B17 1.08974 B18 1.08472 B19 1.09059 A1 113.5851 A2 128.82803 A3 117.46622 A4 121.0296 A5 119.89152 A6 119.33683 A7 118.90162 A8 119.74753 A9 120.36492 A10 117.87776 A11 109.554 A12 120.22537 A13 119.71324 A14 115.12785 A15 124.07592 A16 111.521 A17 108.41868 A18 109.72397 D1 177.64097 D2 -177.87832 D3 -179.96291 D4 -0.00861 D5 0.04691 D6 -0.04947 D7 -179.95744 D8 179.98227 D9 179.98435 D10 -179.90066 D11 -179.98741 D12 -179.99185 D13 0.38202 D14 -1.52898 D15 48.38923 D16 169.35737 D17 -71.58237 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 1.513756 3 7 0 1.254609 0.000000 2.061493 4 6 0 1.625658 0.045209 3.420927 5 6 0 2.985464 0.079618 3.714251 6 6 0 3.432121 0.124122 5.023896 7 6 0 2.516668 0.135081 6.066844 8 6 0 1.159640 0.100106 5.780526 9 6 0 0.708764 0.055130 4.472117 10 1 0 -0.346403 0.028167 4.260777 11 1 0 0.455898 0.108384 6.601045 12 8 0 2.890834 0.178908 7.377195 13 1 0 3.849027 0.201229 7.437279 14 1 0 4.495221 0.150835 5.231037 15 1 0 3.709108 0.072541 2.907946 16 1 0 2.021007 -0.009569 1.409461 17 8 0 -1.022996 0.014529 2.161372 18 1 0 0.673209 -0.757966 -0.399763 19 1 0 -1.011453 -0.190067 -0.342728 20 1 0 0.324346 0.974019 -0.368061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513756 0.000000 3 N 2.413254 1.368962 0.000000 4 C 3.787816 2.506414 1.409888 0.000000 5 C 4.766026 3.709652 2.394538 1.391509 0.000000 6 C 6.085589 4.910798 3.678695 2.416411 1.384432 7 C 6.569510 5.204083 4.201652 2.793358 2.399487 8 C 5.896547 4.422682 3.721593 2.405804 2.757453 9 C 4.528269 3.042579 2.472266 1.394917 2.399651 10 H 4.274928 2.768919 2.720456 2.143516 3.376785 11 H 6.617657 5.108825 4.610556 3.389023 3.838374 12 O 7.925398 6.539789 5.564704 4.155791 3.665511 13 H 8.376671 7.067080 5.972485 4.593342 3.823802 14 H 6.898805 5.835061 4.535453 3.394414 2.141279 15 H 4.713692 3.963144 2.597366 2.145847 1.083438 16 H 2.463969 2.023719 1.006282 2.050682 2.500038 17 O 2.391289 1.210842 2.279840 2.933051 4.299236 18 H 1.089740 2.165474 2.640136 4.018697 4.793035 19 H 1.084724 2.122662 3.309295 4.601609 5.701505 20 H 1.090588 2.143630 2.777919 4.112485 4.954471 6 7 8 9 10 6 C 0.000000 7 C 1.387773 0.000000 8 C 2.395253 1.387346 0.000000 9 C 2.779549 2.412067 1.384647 0.000000 10 H 3.856008 3.386810 2.140789 1.076461 0.000000 11 H 3.368316 2.129051 1.081005 2.144554 2.475273 12 O 2.415369 1.363430 2.356394 3.635413 4.496052 13 H 2.450342 1.912498 3.160358 4.321433 5.265144 14 H 1.083422 2.147904 3.380920 3.862950 4.939410 15 H 2.134625 3.377049 3.840868 3.383637 4.275428 16 H 3.882429 4.685917 4.456478 3.332571 3.706218 17 O 5.296614 5.272236 4.227233 2.887938 2.205780 18 H 6.148638 6.783279 6.258504 4.939393 4.835105 19 H 6.974576 7.323658 6.503236 5.118789 4.656412 20 H 6.281226 6.849679 6.266304 4.941605 4.771864 11 12 13 14 15 11 H 0.000000 12 O 2.556618 0.000000 13 H 3.495888 0.960334 0.000000 14 H 4.265543 2.679709 2.299481 0.000000 15 H 4.921752 4.544785 4.533321 2.453743 0.000000 16 H 5.423654 6.033736 6.302434 4.555426 2.258735 17 O 4.680452 6.523028 7.183778 6.316023 4.790986 18 H 7.057556 8.141048 8.510294 6.865828 4.565891 19 H 7.103391 8.658013 9.181824 7.842610 5.737555 20 H 7.023893 8.198052 8.599065 7.030202 4.795988 16 17 18 19 20 16 H 0.000000 17 O 3.135587 0.000000 18 H 2.376962 3.167534 0.000000 19 H 3.506930 2.512471 1.778721 0.000000 20 H 2.646827 3.022248 1.767055 1.772032 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.945206 0.487885 0.026324 2 6 0 -2.606088 -0.217272 -0.004886 3 7 0 -1.537293 0.637743 -0.031047 4 6 0 -0.160827 0.332845 -0.018276 5 6 0 0.732713 1.399491 -0.006039 6 6 0 2.100325 1.184689 0.006157 7 6 0 2.596901 -0.111199 0.006459 8 6 0 1.710839 -1.178651 -0.006521 9 6 0 0.342344 -0.968159 -0.019165 10 1 0 -0.336628 -1.803421 -0.029259 11 1 0 2.109173 -2.183590 -0.006823 12 8 0 3.931364 -0.390476 0.018823 13 1 0 4.431261 0.429433 0.028544 14 1 0 2.779271 2.028928 0.015994 15 1 0 0.356249 2.415420 -0.005066 16 1 0 -1.757430 1.619637 -0.036252 17 8 0 -2.509232 -1.424161 0.008410 18 1 0 -4.003360 1.269143 -0.731164 19 1 0 -4.723927 -0.247636 -0.144637 20 1 0 -4.096616 0.947204 1.003812 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6435007 0.5499862 0.4793205 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.5827888305 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.50D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -515.468279577 A.U. after 14 cycles NFock= 14 Conv=0.10D-07 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 456 NBasis= 456 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 456 NOA= 40 NOB= 40 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.33704687D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 5.55D-13 3.33D-08 XBig12= 1.48D+01 6.58D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.55D-13 3.33D-08 XBig12= 1.13D-01 1.09D-01. 3 vectors produced by pass 2 Test12= 5.55D-13 3.33D-08 XBig12= 1.82D-03 1.67D-02. 3 vectors produced by pass 3 Test12= 5.55D-13 3.33D-08 XBig12= 2.83D-05 1.73D-03. 3 vectors produced by pass 4 Test12= 5.55D-13 3.33D-08 XBig12= 3.37D-07 1.89D-04. 3 vectors produced by pass 5 Test12= 5.55D-13 3.33D-08 XBig12= 3.48D-09 1.46D-05. 3 vectors produced by pass 6 Test12= 5.55D-13 3.33D-08 XBig12= 3.12D-11 1.48D-06. 3 vectors produced by pass 7 Test12= 5.55D-13 3.33D-08 XBig12= 3.60D-13 2.19D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 161.6216 Anisotropy = 53.2082 XX= 193.6028 YX= -5.5255 ZX= 3.3629 XY= -17.1889 YY= 159.8099 ZY= -1.0427 XZ= -0.5648 YZ= 0.8095 ZZ= 131.4521 Eigenvalues: 131.4199 156.3512 197.0938 2 C Isotropic = 5.8562 Anisotropy = 127.6430 XX= -94.7596 YX= -9.3602 ZX= 3.1185 XY= -25.5988 YY= 21.4250 ZY= 0.7340 XZ= 2.8035 YZ= 0.3730 ZZ= 90.9032 Eigenvalues: -97.3805 23.9976 90.9516 3 N Isotropic = 103.9668 Anisotropy = 139.3313 XX= 173.8120 YX= 35.9071 ZX= -0.3671 XY= 98.8754 YY= -1.5109 ZY= 1.3797 XZ= 5.5383 YZ= 0.4892 ZZ= 139.5991 Eigenvalues: -24.4212 139.4672 196.8543 4 C Isotropic = 36.2948 Anisotropy = 167.2577 XX= -69.4988 YX= 18.7177 ZX= -1.8697 XY= 17.0351 YY= 30.5979 ZY= -0.2502 XZ= -1.6668 YZ= 0.1705 ZZ= 147.7852 Eigenvalues: -72.6092 33.6936 147.7999 5 C Isotropic = 54.8230 Anisotropy = 158.8095 XX= 35.8614 YX= 27.8896 ZX= -1.0636 XY= 32.5470 YY= -32.0718 ZY= -0.4238 XZ= -1.3095 YZ= -0.9718 ZZ= 160.6795 Eigenvalues: -43.5684 47.3414 160.6960 6 C Isotropic = 59.1192 Anisotropy = 151.3109 XX= 14.4944 YX= -47.1268 ZX= -1.6142 XY= -43.6985 YY= 2.8911 ZY= -1.0336 XZ= -1.5997 YZ= -1.3138 ZZ= 159.9722 Eigenvalues: -37.1082 54.4727 159.9931 7 C Isotropic = 16.1009 Anisotropy = 161.6835 XX= -86.3353 YX= 13.7574 ZX= -2.1026 XY= 15.6190 YY= 10.7706 ZY= -0.2738 XZ= -2.0620 YZ= -0.3582 ZZ= 123.8674 Eigenvalues: -88.5275 12.9402 123.8899 8 C Isotropic = 53.4681 Anisotropy = 176.5273 XX= 24.6182 YX= 31.2611 ZX= -1.3472 XY= 27.1873 YY= -35.3484 ZY= -0.6195 XZ= -1.4022 YZ= -0.9323 ZZ= 171.1346 Eigenvalues: -47.2348 36.4862 171.1530 9 C Isotropic = 48.6399 Anisotropy = 201.3700 XX= -7.9027 YX= -29.9442 ZX= -2.3160 XY= -33.1648 YY= -29.0293 ZY= -1.1498 XZ= -2.1683 YZ= -2.2562 ZZ= 182.8516 Eigenvalues: -51.7725 14.8056 182.8866 10 H Isotropic = 22.1324 Anisotropy = 10.6376 XX= 28.0161 YX= -3.2357 ZX= -0.0380 XY= -2.5084 YY= 22.3928 ZY= -0.0134 XZ= -0.0830 YZ= 0.1364 ZZ= 15.9884 Eigenvalues: 15.9877 21.1854 29.2241 11 H Isotropic = 24.2209 Anisotropy = 6.3493 XX= 27.7481 YX= 2.0482 ZX= 0.0649 XY= 1.5767 YY= 23.7929 ZY= 0.0223 XZ= 0.0744 YZ= 0.0101 ZZ= 21.1217 Eigenvalues: 21.1209 23.0880 28.4537 12 O Isotropic = 216.2345 Anisotropy = 69.9780 XX= 260.4637 YX= -21.2604 ZX= 0.3083 XY= -9.8351 YY= 163.0338 ZY= -0.3768 XZ= 0.1270 YZ= -0.2119 ZZ= 225.2059 Eigenvalues: 160.6118 225.2051 262.8864 13 H Isotropic = 27.8780 Anisotropy = 13.7681 XX= 31.7856 YX= 6.5647 ZX= 0.1569 XY= 3.7576 YY= 31.9990 ZY= 0.0985 XZ= 0.1544 YZ= 0.1422 ZZ= 19.8495 Eigenvalues: 19.8471 26.7302 37.0568 14 H Isotropic = 24.7716 Anisotropy = 6.0041 XX= 27.0648 YX= -2.7198 ZX= 0.0354 XY= -1.8696 YY= 25.6938 ZY= -0.0099 XZ= 0.0336 YZ= -0.0258 ZZ= 21.5563 Eigenvalues: 21.5561 23.9844 28.7744 15 H Isotropic = 24.8351 Anisotropy = 7.2323 XX= 29.0981 YX= 2.2664 ZX= 0.0609 XY= 1.2638 YY= 24.0681 ZY= 0.0150 XZ= 0.0952 YZ= 0.0638 ZZ= 21.3390 Eigenvalues: 21.3381 23.5106 29.6566 16 H Isotropic = 24.9502 Anisotropy = 8.6070 XX= 30.4324 YX= 0.0287 ZX= 0.0064 XY= 2.3092 YY= 25.3212 ZY= -0.1664 XZ= -0.1174 YZ= -0.3749 ZZ= 19.0969 Eigenvalues: 19.0851 25.0772 30.6882 17 O Isotropic = -165.1679 Anisotropy = 735.4399 XX= -285.8862 YX= -90.8526 ZX= 13.1635 XY= -34.3279 YY= -534.4777 ZY= 12.4023 XZ= 12.2828 YZ= -10.7046 ZZ= 324.8602 Eigenvalues: -549.3634 -271.2656 325.1254 18 H Isotropic = 29.9235 Anisotropy = 5.8236 XX= 30.6141 YX= -1.9087 ZX= 1.7580 XY= -0.0994 YY= 30.6442 ZY= -3.3508 XZ= 1.1328 YZ= -3.0068 ZZ= 28.5123 Eigenvalues: 26.1408 29.8239 33.8059 19 H Isotropic = 29.9433 Anisotropy = 7.5130 XX= 33.3706 YX= 4.7109 ZX= 1.1021 XY= 0.4286 YY= 30.2254 ZY= 0.4493 XZ= 0.8496 YZ= 0.6066 ZZ= 26.2338 Eigenvalues: 26.0926 28.7853 34.9520 20 H Isotropic = 29.6635 Anisotropy = 5.9631 XX= 30.0818 YX= -1.1575 ZX= -2.3424 XY= -0.4543 YY= 28.5608 ZY= 2.7615 XZ= -1.9755 YZ= 2.4880 ZZ= 30.3478 Eigenvalues: 26.5459 28.8057 33.6389 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.65235 -19.59531 -14.78767 -10.65143 -10.60261 Alpha occ. eigenvalues -- -10.58828 -10.55226 -10.54842 -10.54735 -10.53952 Alpha occ. eigenvalues -- -10.53823 -1.18683 -1.17112 -1.05683 -0.95864 Alpha occ. eigenvalues -- -0.86454 -0.85418 -0.81837 -0.73242 -0.70294 Alpha occ. eigenvalues -- -0.66744 -0.63007 -0.60825 -0.57135 -0.54592 Alpha occ. eigenvalues -- -0.53896 -0.51564 -0.49934 -0.49799 -0.49448 Alpha occ. eigenvalues -- -0.47758 -0.46669 -0.46568 -0.45141 -0.42254 Alpha occ. eigenvalues -- -0.40705 -0.36248 -0.33334 -0.31575 -0.26028 Alpha virt. eigenvalues -- 0.01741 0.02771 0.04916 0.06026 0.08202 Alpha virt. eigenvalues -- 0.08615 0.10482 0.12019 0.13842 0.14420 Alpha virt. eigenvalues -- 0.15487 0.17114 0.20365 0.20970 0.21378 Alpha virt. eigenvalues -- 0.21822 0.24250 0.28264 0.28735 0.29638 Alpha virt. eigenvalues -- 0.30696 0.30833 0.32004 0.32916 0.33982 Alpha virt. eigenvalues -- 0.34895 0.35333 0.36296 0.37200 0.38437 Alpha virt. eigenvalues -- 0.39697 0.40481 0.40665 0.42641 0.43266 Alpha virt. eigenvalues -- 0.43643 0.44053 0.44725 0.45392 0.46149 Alpha virt. eigenvalues -- 0.46803 0.47778 0.48122 0.49860 0.50664 Alpha virt. eigenvalues -- 0.51363 0.51932 0.53213 0.53335 0.54537 Alpha virt. eigenvalues -- 0.54857 0.55553 0.57346 0.58878 0.61597 Alpha virt. eigenvalues -- 0.62775 0.64222 0.65220 0.66270 0.68207 Alpha virt. eigenvalues -- 0.68481 0.69750 0.70698 0.71147 0.71657 Alpha virt. eigenvalues -- 0.73261 0.75152 0.75494 0.77315 0.77850 Alpha virt. eigenvalues -- 0.78481 0.80347 0.81209 0.81925 0.82846 Alpha virt. eigenvalues -- 0.83200 0.85452 0.86783 0.87554 0.88376 Alpha virt. eigenvalues -- 0.88593 0.89147 0.91010 0.91436 0.94968 Alpha virt. eigenvalues -- 0.96089 0.98119 0.98989 0.99633 0.99984 Alpha virt. eigenvalues -- 1.03624 1.03998 1.04464 1.06545 1.07355 Alpha virt. eigenvalues -- 1.08521 1.09602 1.10666 1.10897 1.12215 Alpha virt. eigenvalues -- 1.15017 1.16100 1.17932 1.19752 1.19834 Alpha virt. eigenvalues -- 1.21465 1.25335 1.25777 1.26934 1.27256 Alpha virt. eigenvalues -- 1.28237 1.29460 1.31099 1.32834 1.33281 Alpha virt. eigenvalues -- 1.34336 1.34896 1.36287 1.37572 1.38140 Alpha virt. eigenvalues -- 1.39823 1.40291 1.40684 1.43572 1.45444 Alpha virt. eigenvalues -- 1.46053 1.47109 1.48375 1.49024 1.49852 Alpha virt. eigenvalues -- 1.53645 1.55831 1.57006 1.57951 1.58766 Alpha virt. eigenvalues -- 1.66718 1.67639 1.69645 1.71554 1.73012 Alpha virt. eigenvalues -- 1.75662 1.82098 1.86429 1.87940 1.88292 Alpha virt. eigenvalues -- 1.92754 1.95142 1.96061 1.97237 1.98445 Alpha virt. eigenvalues -- 2.03681 2.04826 2.06837 2.10153 2.13452 Alpha virt. eigenvalues -- 2.16365 2.17754 2.18326 2.18499 2.20732 Alpha virt. eigenvalues -- 2.22794 2.24215 2.27908 2.28214 2.30035 Alpha virt. eigenvalues -- 2.31959 2.33021 2.35535 2.36198 2.39324 Alpha virt. eigenvalues -- 2.40634 2.41369 2.43753 2.47060 2.47597 Alpha virt. eigenvalues -- 2.50377 2.51015 2.53438 2.55376 2.56489 Alpha virt. eigenvalues -- 2.58601 2.59107 2.61110 2.63963 2.66049 Alpha virt. eigenvalues -- 2.66353 2.67300 2.67520 2.71856 2.72336 Alpha virt. eigenvalues -- 2.72695 2.73842 2.75101 2.76189 2.76861 Alpha virt. eigenvalues -- 2.78544 2.79771 2.80642 2.82145 2.83369 Alpha virt. eigenvalues -- 2.84322 2.85993 2.86725 2.90606 2.91160 Alpha virt. eigenvalues -- 2.91835 2.92593 2.93265 2.94146 2.96262 Alpha virt. eigenvalues -- 2.97086 2.98460 2.99913 3.02141 3.02401 Alpha virt. eigenvalues -- 3.04464 3.05419 3.05605 3.06527 3.07603 Alpha virt. eigenvalues -- 3.08697 3.08925 3.09622 3.09944 3.11766 Alpha virt. eigenvalues -- 3.12344 3.12517 3.13062 3.14778 3.15759 Alpha virt. eigenvalues -- 3.17116 3.18090 3.21711 3.22647 3.23389 Alpha virt. eigenvalues -- 3.27250 3.27490 3.28577 3.29894 3.30169 Alpha virt. eigenvalues -- 3.30564 3.30823 3.31884 3.34119 3.35305 Alpha virt. eigenvalues -- 3.36504 3.38125 3.39489 3.39694 3.40474 Alpha virt. eigenvalues -- 3.41116 3.41637 3.42445 3.44412 3.47301 Alpha virt. eigenvalues -- 3.48154 3.50111 3.50349 3.54728 3.56736 Alpha virt. eigenvalues -- 3.57813 3.59495 3.60523 3.62727 3.65015 Alpha virt. eigenvalues -- 3.67150 3.67796 3.67956 3.69908 3.72023 Alpha virt. eigenvalues -- 3.73080 3.73288 3.74938 3.76103 3.77123 Alpha virt. eigenvalues -- 3.78300 3.80073 3.80499 3.81116 3.81885 Alpha virt. eigenvalues -- 3.82440 3.83518 3.84680 3.85035 3.86249 Alpha virt. eigenvalues -- 3.88682 3.89479 3.90111 3.91883 3.94107 Alpha virt. eigenvalues -- 3.95642 3.97165 3.97748 3.99493 4.01737 Alpha virt. eigenvalues -- 4.03870 4.04770 4.05233 4.07296 4.08068 Alpha virt. eigenvalues -- 4.10690 4.11440 4.12863 4.14676 4.15127 Alpha virt. eigenvalues -- 4.17986 4.19360 4.20031 4.22095 4.23665 Alpha virt. eigenvalues -- 4.23877 4.25509 4.27320 4.27888 4.30042 Alpha virt. eigenvalues -- 4.30991 4.32351 4.33666 4.33758 4.36042 Alpha virt. eigenvalues -- 4.37541 4.39935 4.43322 4.50091 4.50538 Alpha virt. eigenvalues -- 4.54830 4.57467 4.62588 4.64083 4.65617 Alpha virt. eigenvalues -- 4.67909 4.68092 4.69375 4.72070 4.73453 Alpha virt. eigenvalues -- 4.74598 4.76435 4.78192 4.78687 4.83213 Alpha virt. eigenvalues -- 4.84013 4.85020 4.89444 4.96268 4.97505 Alpha virt. eigenvalues -- 4.98593 4.99995 5.00712 5.02520 5.05234 Alpha virt. eigenvalues -- 5.07600 5.08217 5.09849 5.12155 5.14072 Alpha virt. eigenvalues -- 5.18492 5.20429 5.21262 5.22659 5.29335 Alpha virt. eigenvalues -- 5.29870 5.30569 5.31560 5.33214 5.37451 Alpha virt. eigenvalues -- 5.37921 5.39490 5.44386 5.53437 5.56415 Alpha virt. eigenvalues -- 5.57042 5.61562 5.66483 5.69338 5.70888 Alpha virt. eigenvalues -- 5.75244 5.79724 5.84077 5.86445 5.90553 Alpha virt. eigenvalues -- 5.90958 5.94462 6.01763 6.04358 6.20805 Alpha virt. eigenvalues -- 6.22313 6.25234 6.35652 6.41718 6.43698 Alpha virt. eigenvalues -- 6.43751 6.52503 6.60147 6.63129 6.66095 Alpha virt. eigenvalues -- 6.77415 6.79482 6.81899 6.86606 6.94374 Alpha virt. eigenvalues -- 7.06010 7.10551 7.12573 7.27154 7.41537 Alpha virt. eigenvalues -- 8.61460 9.97971 12.16434 12.42411 12.72782 Alpha virt. eigenvalues -- 12.83078 13.10760 13.44106 13.52380 13.79590 Alpha virt. eigenvalues -- 15.54293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027652 0.339669 -0.096387 -0.000942 -0.000754 0.000052 2 C 0.339669 4.501756 0.335311 -0.039327 0.004578 0.000567 3 N -0.096387 0.335311 6.538169 0.374223 -0.065591 0.004886 4 C -0.000942 -0.039327 0.374223 4.903524 0.433777 -0.028678 5 C -0.000754 0.004578 -0.065591 0.433777 5.207595 0.275429 6 C 0.000052 0.000567 0.004886 -0.028678 0.275429 5.280694 7 C -0.000017 -0.000406 -0.000313 -0.041785 0.001382 0.406320 8 C 0.000163 0.001215 0.003209 -0.076199 -0.053892 -0.025231 9 C 0.002448 -0.016006 -0.066940 0.471576 -0.046228 -0.033532 10 H 0.001007 -0.003744 -0.004618 -0.048578 0.005378 -0.002226 11 H 0.000000 0.000039 -0.000102 0.009841 -0.004386 0.012673 12 O 0.000000 0.000000 -0.000002 -0.001096 0.014075 -0.092108 13 H 0.000000 0.000000 -0.000002 -0.000352 0.004403 -0.006304 14 H 0.000000 0.000014 -0.000110 0.006971 -0.035947 0.425322 15 H -0.000029 -0.000058 -0.006820 -0.060367 0.416173 -0.024341 16 H 0.001908 -0.021766 0.370475 -0.062102 0.005852 0.001484 17 O -0.069444 0.726449 -0.128355 -0.015322 0.000372 0.000133 18 H 0.387311 -0.045112 0.008815 0.000915 0.000077 0.000000 19 H 0.390727 -0.039216 0.007335 0.000053 0.000011 -0.000002 20 H 0.387334 -0.034367 0.002451 0.000388 0.000076 -0.000006 7 8 9 10 11 12 1 C -0.000017 0.000163 0.002448 0.001007 0.000000 0.000000 2 C -0.000406 0.001215 -0.016006 -0.003744 0.000039 0.000000 3 N -0.000313 0.003209 -0.066940 -0.004618 -0.000102 -0.000002 4 C -0.041785 -0.076199 0.471576 -0.048578 0.009841 -0.001096 5 C 0.001382 -0.053892 -0.046228 0.005378 -0.004386 0.014075 6 C 0.406320 -0.025231 -0.033532 -0.002226 0.012673 -0.092108 7 C 4.775425 0.464183 -0.060023 0.007858 -0.067129 0.396822 8 C 0.464183 5.040922 0.453774 -0.038654 0.425668 -0.060747 9 C -0.060023 0.453774 5.041728 0.424505 -0.047498 0.003626 10 H 0.007858 -0.038654 0.424505 0.484553 -0.009233 -0.000069 11 H -0.067129 0.425668 -0.047498 -0.009233 0.554007 0.004929 12 O 0.396822 -0.060747 0.003626 -0.000069 0.004929 7.743014 13 H -0.047020 0.003092 -0.000600 0.000030 -0.000910 0.343342 14 H -0.058446 0.005200 -0.000558 0.000030 -0.000316 -0.005262 15 H 0.004918 -0.000442 0.005145 -0.000272 0.000056 -0.000093 16 H -0.000120 0.000099 0.001130 -0.000398 0.000026 0.000000 17 O -0.000212 0.003859 -0.005171 0.022344 0.000013 0.000000 18 H 0.000001 -0.000011 -0.000408 -0.000112 0.000000 0.000000 19 H 0.000001 -0.000009 -0.000093 0.000033 0.000000 0.000000 20 H 0.000001 -0.000011 -0.000194 -0.000060 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000029 0.001908 -0.069444 0.387311 2 C 0.000000 0.000014 -0.000058 -0.021766 0.726449 -0.045112 3 N -0.000002 -0.000110 -0.006820 0.370475 -0.128355 0.008815 4 C -0.000352 0.006971 -0.060367 -0.062102 -0.015322 0.000915 5 C 0.004403 -0.035947 0.416173 0.005852 0.000372 0.000077 6 C -0.006304 0.425322 -0.024341 0.001484 0.000133 0.000000 7 C -0.047020 -0.058446 0.004918 -0.000120 -0.000212 0.000001 8 C 0.003092 0.005200 -0.000442 0.000099 0.003859 -0.000011 9 C -0.000600 -0.000558 0.005145 0.001130 -0.005171 -0.000408 10 H 0.000030 0.000030 -0.000272 -0.000398 0.022344 -0.000112 11 H -0.000910 -0.000316 0.000056 0.000026 0.000013 0.000000 12 O 0.343342 -0.005262 -0.000093 0.000000 0.000000 0.000000 13 H 0.447116 0.003350 -0.000005 0.000000 0.000000 0.000000 14 H 0.003350 0.582105 -0.009997 -0.000059 0.000000 0.000000 15 H -0.000005 -0.009997 0.583683 0.004088 -0.000023 -0.000017 16 H 0.000000 -0.000059 0.004088 0.488591 0.004797 -0.002183 17 O 0.000000 0.000000 -0.000023 0.004797 7.818896 0.001909 18 H 0.000000 0.000000 -0.000017 -0.002183 0.001909 0.603766 19 H 0.000000 0.000000 0.000003 -0.000209 0.007346 -0.025497 20 H 0.000000 0.000000 0.000012 -0.001066 0.000763 -0.040593 19 20 1 C 0.390727 0.387334 2 C -0.039216 -0.034367 3 N 0.007335 0.002451 4 C 0.000053 0.000388 5 C 0.000011 0.000076 6 C -0.000002 -0.000006 7 C 0.000001 0.000001 8 C -0.000009 -0.000011 9 C -0.000093 -0.000194 10 H 0.000033 -0.000060 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 0.000003 0.000012 16 H -0.000209 -0.001066 17 O 0.007346 0.000763 18 H -0.025497 -0.040593 19 H 0.536554 -0.018732 20 H -0.018732 0.571728 Mulliken charges: 1 1 C -0.370697 2 C 0.290403 3 N -0.275632 4 C 0.173480 5 C -0.162382 6 C -0.195133 7 C 0.218559 8 C -0.146189 9 C -0.126681 10 H 0.162225 11 H 0.122319 12 O -0.346431 13 H 0.253862 14 H 0.087702 15 H 0.088386 16 H 0.209452 17 O -0.368353 18 H 0.111139 19 H 0.141696 20 H 0.132274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014412 2 C 0.290403 3 N -0.066180 4 C 0.173480 5 C -0.073995 6 C -0.107430 7 C 0.218559 8 C -0.023869 9 C 0.035544 12 O -0.092569 17 O -0.368353 Electronic spatial extent (au): = 2227.2200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0013 Y= 4.7711 Z= 0.0265 Tot= 4.7712 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2066 YY= -61.3628 ZZ= -67.6090 XY= -2.5987 XZ= 0.0412 YZ= 0.1109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1863 YY= 0.0300 ZZ= -6.2162 XY= -2.5987 XZ= 0.0412 YZ= 0.1109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5302 YYY= 7.6689 ZZZ= 0.6712 XYY= 12.6246 XXY= 51.1077 XXZ= 0.7219 XZZ= -5.7361 YZZ= -1.7820 YYZ= -0.4270 XYZ= -0.0176 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2086.7582 YYYY= -407.8170 ZZZZ= -76.9362 XXXY= 92.9867 XXXZ= 2.6720 YYYX= -23.3767 YYYZ= -0.6159 ZZZX= -1.7432 ZZZY= 0.3515 XXYY= -470.6100 XXZZ= -414.7128 YYZZ= -91.7795 XXYZ= 2.4569 YYXZ= 1.6598 ZZXY= -1.8308 N-N= 5.735827888305D+02 E-N=-2.349580807338D+03 KE= 5.126390490607D+02 1\1\GINC-COMPUTE-0-15\SP\RM062X\CC-pVTZ\C8H9N1O2\ZDANOVSKAIA\25-May-20 16\0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\6. Acetominophen (C8H9O2 N)\\0,1\C\C,1,1.5137561\N,2,1.3689623,1,113.5851\C,3,1.4098881,2,128.8 2803,1,177.64097,0\C,4,1.391509,3,117.46622,2,-177.87832,0\C,5,1.38443 17,4,121.0296,3,-179.96291,0\C,6,1.3877729,5,119.89152,4,-0.0086134,0\ C,7,1.3873457,6,119.33683,5,0.0469077,0\C,4,1.3949169,5,118.90162,6,-0 .0494728,0\H,9,1.0764606,4,119.74753,5,-179.95744,0\H,8,1.0810053,9,12 0.36492,4,179.98227,0\O,7,1.3634295,8,117.87776,9,179.98435,0\H,12,0.9 603345,7,109.554,8,-179.90066,0\H,6,1.0834223,7,120.22537,8,-179.98741 ,0\H,5,1.083438,4,119.71324,9,-179.99185,0\H,3,1.0062819,4,115.12785,5 ,0.3820241,0\O,2,1.2108422,3,124.07592,4,-1.5289755,0\H,1,1.0897403,2, 111.521,3,48.389225,0\H,1,1.0847236,2,108.41868,3,169.35737,0\H,1,1.09 05878,2,109.72397,3,-71.582371,0\\Version=EM64L-G09RevD.01\State=1-A\H F=-515.4682796\RMSD=9.994e-09\Dipole=1.6606371,0.0120672,-0.8750833\Qu adrupole=-0.5801154,-4.6148944,5.1950099,0.1514412,0.7894889,0.2004919 \PG=C01 [X(C8H9N1O2)]\\@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 1 hours 13 minutes 52.5 seconds. File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 18:10:32 2016.