Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556333/Gau-14656.inp" -scrdir="/scratch/webmo-13362/556333/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 14657. 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 24-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; ----------------------------- C10H13O2N phenacetin isomer 2 ----------------------------- 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 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 11 B13 12 A12 7 D11 0 N 10 B14 9 A13 8 D12 0 C 15 B15 10 A14 9 D13 0 C 16 B16 15 A15 10 D14 0 H 17 B17 16 A16 15 D15 0 H 17 B18 16 A17 15 D16 0 H 17 B19 16 A18 15 D17 0 O 16 B20 17 A19 18 D18 0 H 15 B21 10 A20 9 D19 0 H 9 B22 10 A21 11 D20 0 H 8 B23 9 A22 10 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.51898 B2 1.09534 B3 1.09455 B4 1.09455 B5 1.42573 B6 1.36736 B7 1.40195 B8 1.38677 B9 1.40526 B10 1.39917 B11 1.39835 B12 1.08398 B13 1.08085 B14 1.41474 B15 1.37709 B16 1.52529 B17 1.09037 B18 1.09671 B19 1.09671 B20 1.22325 B21 1.01129 B22 1.08872 B23 1.08544 B24 1.09977 B25 1.09977 A1 110.13423 A2 110.61239 A3 110.61239 A4 107.55499 A5 118.54201 A6 115.86814 A7 120.26587 A8 120.98133 A9 118.79028 A10 119.00568 A11 120.86345 A12 120.42218 A13 117.54841 A14 129.13174 A15 113.53761 A16 108.35237 A17 111.2758 A18 111.2758 A19 122.37182 A20 114.7602 A21 119.80024 A22 120.96304 A23 110.87296 A24 110.87296 D1 119.97451 D2 -119.97451 D3 180. D4 180. D5 180. D6 180. D7 0. D8 0. D9 0. D10 180. D11 180. D12 180. D13 180. D14 180. D15 180. D16 -60.16653 D17 60.16653 D18 0. D19 0. D20 180. D21 180. D22 59.82214 D23 -59.82214 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 1.518978 3 1 0 1.028404 0.000000 1.896017 4 1 0 -0.511844 0.887451 1.904307 5 1 0 -0.511844 -0.887451 1.904307 6 8 0 -1.359327 0.000000 -0.430029 7 6 0 -1.619927 0.000000 -1.772325 8 6 0 -2.974855 0.000000 -2.132365 9 6 0 -3.342765 0.000000 -3.469445 10 6 0 -2.373069 0.000000 -4.486520 11 6 0 -1.020590 0.000000 -4.128077 12 6 0 -0.650542 0.000000 -2.780130 13 1 0 0.405555 0.000000 -2.535857 14 1 0 -0.266699 0.000000 -4.902596 15 7 0 -2.829404 0.000000 -5.825640 16 6 0 -2.098629 0.000000 -6.992830 17 6 0 -2.960628 0.000000 -8.251191 18 1 0 -2.300846 0.000000 -9.119293 19 1 0 -3.604957 -0.886526 -8.292179 20 1 0 -3.604957 0.886526 -8.292179 21 8 0 -0.876158 0.000000 -7.036374 22 1 0 -3.835259 0.000000 -5.930339 23 1 0 -4.399906 0.000000 -3.729763 24 1 0 -3.724115 0.000000 -1.346999 25 1 0 0.516557 -0.888323 -0.391844 26 1 0 0.516557 0.888323 -0.391844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518978 0.000000 3 H 2.156965 1.095342 0.000000 4 H 2.162392 1.094546 1.777639 0.000000 5 H 2.162392 1.094546 1.777639 1.774902 0.000000 6 O 1.425726 2.376215 3.333429 2.637218 2.637218 7 C 2.401104 3.668356 4.524421 3.941197 3.941197 8 C 3.660156 4.709784 5.679256 4.811311 4.811311 9 C 4.817793 6.004869 6.920644 6.138314 6.138314 10 C 5.075463 6.457358 7.232344 6.715236 6.715236 11 C 4.252367 5.738540 6.363026 6.118501 6.118501 12 C 2.855228 4.348049 4.968421 4.769775 4.769775 13 H 2.568082 4.075066 4.475427 4.619983 4.619983 14 H 4.909845 6.427110 6.920870 6.868886 6.868886 15 N 6.476388 7.870765 8.631724 8.118542 8.118542 16 C 7.300953 8.766705 9.422841 9.080996 9.080996 17 C 8.766269 10.208894 10.903128 10.484190 10.484190 18 H 9.405073 10.884241 11.507431 11.203029 11.203029 19 H 9.085256 10.490016 11.227346 10.801975 10.655311 20 H 9.085256 10.490016 11.227346 10.655311 10.801975 21 O 7.090713 8.600099 9.133179 8.992000 8.992000 22 H 7.062445 8.378636 9.214503 8.556537 8.556537 23 H 5.768042 6.848975 7.817669 6.902705 6.902705 24 H 3.960232 4.699240 5.753572 4.655883 4.655883 25 H 1.099768 2.169606 2.507073 3.079495 2.515933 26 H 1.099768 2.169606 2.507073 2.515933 3.079495 6 7 8 9 10 6 O 0.000000 7 C 1.367359 0.000000 8 C 2.346887 1.401948 0.000000 9 C 3.629336 2.418344 1.386774 0.000000 10 C 4.181243 2.816750 2.429854 1.405259 0.000000 11 C 3.713530 2.430797 2.793209 2.413772 1.399171 12 C 2.454659 1.398348 2.412888 2.779069 2.424638 13 H 2.747603 2.164615 3.404406 3.862835 3.394973 14 H 4.604096 3.410253 3.874053 3.393539 2.147071 15 N 5.592293 4.229917 3.696138 2.411471 1.414737 16 C 6.604311 5.242407 4.938814 3.736591 2.521290 17 C 7.983404 6.616131 6.118842 4.796991 3.810245 18 H 8.740124 7.378455 7.019362 5.745117 4.633336 19 H 8.224487 6.872755 6.255099 4.910543 4.097135 20 H 8.224487 6.872755 6.255099 4.910543 4.097135 21 O 6.623990 5.316334 5.334213 4.336719 2.956771 22 H 6.031886 4.711346 3.894214 2.509691 2.054899 23 H 4.487022 3.399978 2.140666 1.088721 2.163504 24 H 2.536347 2.146743 1.085445 2.156433 3.417882 25 H 2.075937 2.694329 4.001061 5.015487 5.089738 26 H 2.075937 2.694329 4.001061 5.015487 5.089738 11 12 13 14 15 11 C 0.000000 12 C 1.397819 0.000000 13 H 2.137535 1.083979 0.000000 14 H 1.080847 2.156896 2.460362 0.000000 15 N 2.480630 3.744672 4.613852 2.723869 0.000000 16 C 3.060878 4.454638 5.112293 2.779396 1.377086 17 C 4.556732 5.938772 6.632965 4.297713 2.429098 18 H 5.152794 6.550458 7.118022 4.681697 3.335795 19 H 4.980423 6.316422 7.071448 4.839335 2.733354 20 H 4.980423 6.316422 7.071448 4.839335 2.733354 21 O 2.911880 4.262220 4.679470 2.219109 2.298052 22 H 3.342231 4.479536 5.432036 3.713606 1.011289 23 H 3.402710 3.867756 4.951553 4.296387 2.619003 24 H 3.878588 3.391270 4.297389 4.959435 4.567136 25 H 4.136590 2.802703 2.323409 4.663635 6.442880 26 H 4.136590 2.802703 2.323409 4.663635 6.442880 16 17 18 19 20 16 C 0.000000 17 C 1.525292 0.000000 18 H 2.136057 1.090373 0.000000 19 H 2.177903 1.096708 1.780660 0.000000 20 H 2.177903 1.096708 1.780660 1.773052 0.000000 21 O 1.223246 2.412632 2.523547 3.131983 3.131983 22 H 2.035871 2.480188 3.538905 2.533230 2.533230 23 H 3.992929 4.744980 5.783864 4.715242 4.715242 24 H 5.875169 6.946278 7.901534 7.002546 7.002546 25 H 7.155510 8.639980 9.213861 8.910789 9.085827 26 H 7.155510 8.639980 9.213861 9.085827 8.910789 21 22 23 24 25 21 O 0.000000 22 H 3.159049 0.000000 23 H 4.832233 2.271863 0.000000 24 H 6.362377 4.584687 2.476743 0.000000 25 H 6.846791 7.099461 6.008530 4.436748 0.000000 26 H 6.846791 7.099461 6.008530 4.436748 1.776646 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 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 3.652305 -1.265690 0.000000 2 6 0 4.732088 -2.334036 0.000000 3 1 0 5.723420 -1.868167 0.000000 4 1 0 4.646007 -2.968900 0.887451 5 1 0 4.646007 -2.968900 -0.887451 6 8 0 2.390556 -1.929530 0.000000 7 6 0 1.253081 -1.170701 0.000000 8 6 0 0.044178 -1.880639 0.000000 9 6 0 -1.165064 -1.201761 0.000000 10 6 0 -1.206045 0.202900 0.000000 11 6 0 0.000000 0.912221 0.000000 12 6 0 1.218471 0.227219 0.000000 13 1 0 2.134902 0.806153 0.000000 14 1 0 -0.020340 1.992877 0.000000 15 7 0 -2.478928 0.820355 0.000000 16 6 0 -2.794661 2.160757 0.000000 17 6 0 -4.295453 2.433041 0.000000 18 1 0 -4.448508 3.512618 0.000000 19 1 0 -4.777767 2.003840 -0.886526 20 1 0 -4.777767 2.003840 0.886526 21 8 0 -1.965812 3.060390 0.000000 22 1 0 -3.260805 0.178970 0.000000 23 1 0 -2.093635 -1.770152 0.000000 24 1 0 0.075486 -2.965632 0.000000 25 1 0 3.737069 -0.622893 -0.888323 26 1 0 3.737069 -0.622893 0.888323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8667805 0.3055389 0.2775555 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 748.0921651619 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.16D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 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") (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') 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) = -594.105843928 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 221 NBasis= 221 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 221 NOA= 48 NOB= 48 NVA= 173 NVB= 173 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= 26 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= 2.77D-13 3.33D-08 XBig12= 4.26D+01 1.22D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.77D-13 3.33D-08 XBig12= 8.02D-02 1.13D-01. 3 vectors produced by pass 2 Test12= 2.77D-13 3.33D-08 XBig12= 2.93D-04 6.87D-03. 3 vectors produced by pass 3 Test12= 2.77D-13 3.33D-08 XBig12= 5.04D-07 2.80D-04. 3 vectors produced by pass 4 Test12= 2.77D-13 3.33D-08 XBig12= 2.01D-09 1.82D-05. 3 vectors produced by pass 5 Test12= 2.77D-13 3.33D-08 XBig12= 5.26D-12 6.15D-07. 1 vectors produced by pass 6 Test12= 2.77D-13 3.33D-08 XBig12= 1.38D-14 3.96D-08. InvSVY: IOpt=1 It= 1 EMax= 6.93D-17 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 128.6904 Anisotropy = 55.3633 XX= 157.6270 YX= 22.5118 ZX= 0.0000 XY= 14.6061 YY= 122.3953 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 106.0489 Eigenvalues: 106.0489 114.4229 165.5993 2 C Isotropic = 173.8358 Anisotropy = 21.6480 XX= 183.2932 YX= -3.9258 ZX= -0.0000 XY= -10.3665 YY= 178.0024 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 160.2119 Eigenvalues: 160.2119 173.0277 188.2678 3 H Isotropic = 31.1420 Anisotropy = 9.0320 XX= 36.9757 YX= 1.4859 ZX= -0.0000 XY= 0.9491 YY= 29.2643 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 27.1860 Eigenvalues: 27.1860 29.0766 37.1633 4 H Isotropic = 30.6708 Anisotropy = 7.6614 XX= 29.3587 YX= -2.0756 ZX= 0.7751 XY= -1.3285 YY= 31.2458 ZY= -4.2496 XZ= 0.8136 YZ= -3.6805 ZZ= 31.4080 Eigenvalues: 27.1261 29.1079 35.7784 5 H Isotropic = 30.6708 Anisotropy = 7.6614 XX= 29.3587 YX= -2.0756 ZX= -0.7751 XY= -1.3285 YY= 31.2458 ZY= 4.2496 XZ= -0.8136 YZ= 3.6805 ZZ= 31.4080 Eigenvalues: 27.1261 29.1079 35.7784 6 O Isotropic = 218.3937 Anisotropy = 62.4590 XX= 212.4304 YX= -43.9007 ZX= 0.0000 XY= -70.0964 YY= 191.7838 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 250.9668 Eigenvalues: 144.1812 250.9668 260.0330 7 C Isotropic = 43.3878 Anisotropy = 121.3255 XX= -13.9786 YX= 20.3372 ZX= 0.0000 XY= 24.9874 YY= 19.8704 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 124.2715 Eigenvalues: -25.3387 31.2305 124.2715 8 C Isotropic = 79.3155 Anisotropy = 132.9992 XX= 67.3486 YX= 1.7934 ZX= -0.0000 XY= -1.6757 YY= 2.6162 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 167.9816 Eigenvalues: 2.6161 67.3487 167.9816 9 C Isotropic = 79.3644 Anisotropy = 124.5104 XX= 25.3437 YX= -33.1293 ZX= -0.0000 XY= -33.2651 YY= 50.3782 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 162.3713 Eigenvalues: 2.3823 73.3396 162.3713 10 C Isotropic = 63.7726 Anisotropy = 130.7399 XX= 1.0634 YX= 33.9254 ZX= -0.0000 XY= 32.3281 YY= 39.3218 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 150.9325 Eigenvalues: -18.0606 58.4458 150.9325 11 C Isotropic = 76.6688 Anisotropy = 157.2481 XX= 49.5146 YX= -0.3840 ZX= -0.0000 XY= 0.4452 YY= -1.0090 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 181.5008 Eigenvalues: -1.0090 49.5146 181.5008 12 C Isotropic = 84.9817 Anisotropy = 144.0066 XX= 26.0699 YX= -38.7652 ZX= -0.0000 XY= -19.7272 YY= 47.8891 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 180.9860 Eigenvalues: 5.7648 68.1942 180.9860 13 H Isotropic = 25.8438 Anisotropy = 7.8372 XX= 27.4608 YX= -2.7847 ZX= -0.0000 XY= -2.6470 YY= 29.0242 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.0464 Eigenvalues: 21.0464 25.4164 31.0686 14 H Isotropic = 23.6581 Anisotropy = 9.8936 XX= 29.6835 YX= -1.4414 ZX= -0.0000 XY= -2.1373 YY= 24.6403 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 16.6505 Eigenvalues: 16.6505 24.0700 30.2538 15 N Isotropic = 123.4995 Anisotropy = 106.1579 XX= 75.3250 YX= -50.5224 ZX= -0.0000 XY= -105.0546 YY= 143.3994 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 151.7741 Eigenvalues: 24.4530 151.7741 194.2715 16 C Isotropic = 34.7259 Anisotropy = 93.3513 XX= 3.8816 YX= 44.8286 ZX= 0.0000 XY= 58.4071 YY= 3.3361 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 96.9601 Eigenvalues: -48.0098 55.2274 96.9601 17 C Isotropic = 166.1704 Anisotropy = 44.9493 XX= 191.1164 YX= -16.6038 ZX= 0.0000 XY= -6.9433 YY= 168.5248 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 138.8699 Eigenvalues: 138.8699 163.5047 196.1366 18 H Isotropic = 30.5907 Anisotropy = 7.0701 XX= 30.3974 YX= -4.2578 ZX= 0.0000 XY= 0.0102 YY= 34.3849 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 26.9898 Eigenvalues: 26.9898 29.4782 35.3041 19 H Isotropic = 30.2101 Anisotropy = 5.6252 XX= 31.7721 YX= 0.0934 ZX= 3.5251 XY= -0.9162 YY= 29.2886 ZY= 1.3513 XZ= 2.5939 YZ= 1.2385 ZZ= 29.5695 Eigenvalues: 26.7511 29.9189 33.9602 20 H Isotropic = 30.2101 Anisotropy = 5.6252 XX= 31.7721 YX= 0.0934 ZX= -3.5251 XY= -0.9162 YY= 29.2886 ZY= -1.3513 XZ= -2.5939 YZ= -1.2385 ZZ= 29.5695 Eigenvalues: 26.7511 29.9189 33.9602 21 O Isotropic = -81.2909 Anisotropy = 612.4328 XX= -212.7992 YX= -67.2958 ZX= 0.0000 XY= -112.1605 YY= -358.0712 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 326.9976 Eigenvalues: -400.8784 -169.9920 326.9976 22 H Isotropic = 26.7228 Anisotropy = 7.8483 XX= 30.0433 YX= -0.9762 ZX= -0.0000 XY= -2.8660 YY= 30.0245 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.1007 Eigenvalues: 20.1007 28.1128 31.9550 23 H Isotropic = 26.0576 Anisotropy = 6.1002 XX= 27.4382 YX= -2.0949 ZX= -0.0000 XY= -1.5931 YY= 28.8586 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.8761 Eigenvalues: 21.8761 26.1724 30.1244 24 H Isotropic = 25.6307 Anisotropy = 6.0977 XX= 29.6886 YX= 0.4984 ZX= -0.0000 XY= -0.1588 YY= 25.6869 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.5165 Eigenvalues: 21.5165 25.6797 29.6958 25 H Isotropic = 28.3638 Anisotropy = 5.5016 XX= 30.1300 YX= 0.8420 ZX= -2.3645 XY= -0.5771 YY= 28.9380 ZY= -3.3559 XZ= -2.2057 YZ= -2.6699 ZZ= 26.0234 Eigenvalues: 23.5819 29.4779 32.0315 26 H Isotropic = 28.3638 Anisotropy = 5.5016 XX= 30.1300 YX= 0.8420 ZX= 2.3645 XY= -0.5771 YY= 28.9380 ZY= 3.3559 XZ= 2.2057 YZ= 2.6699 ZZ= 26.0234 Eigenvalues: 23.5819 29.4779 32.0315 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17006 -19.11500 -14.37300 -10.29209 -10.24141 Alpha occ. eigenvalues -- -10.23994 -10.22739 -10.19439 -10.19222 -10.18458 Alpha occ. eigenvalues -- -10.18390 -10.18293 -10.18039 -1.05645 -1.03352 Alpha occ. eigenvalues -- -0.93662 -0.84285 -0.77643 -0.75041 -0.74414 Alpha occ. eigenvalues -- -0.70974 -0.64251 -0.62741 -0.59235 -0.56756 Alpha occ. eigenvalues -- -0.53705 -0.52516 -0.48121 -0.48040 -0.45640 Alpha occ. eigenvalues -- -0.45226 -0.44198 -0.42124 -0.41751 -0.40138 Alpha occ. eigenvalues -- -0.40010 -0.39706 -0.39063 -0.38567 -0.37927 Alpha occ. eigenvalues -- -0.35544 -0.35477 -0.32463 -0.32175 -0.27755 Alpha occ. eigenvalues -- -0.24860 -0.24827 -0.19671 Alpha virt. eigenvalues -- 0.00013 0.00281 0.05251 0.06920 0.09899 Alpha virt. eigenvalues -- 0.10258 0.12289 0.13428 0.14124 0.15014 Alpha virt. eigenvalues -- 0.15724 0.16549 0.16994 0.18029 0.18309 Alpha virt. eigenvalues -- 0.18502 0.19327 0.20638 0.21679 0.23450 Alpha virt. eigenvalues -- 0.25636 0.26851 0.30151 0.32654 0.33741 Alpha virt. eigenvalues -- 0.34555 0.38072 0.40761 0.49054 0.50072 Alpha virt. eigenvalues -- 0.51609 0.51801 0.53673 0.54046 0.54563 Alpha virt. eigenvalues -- 0.55353 0.56331 0.57116 0.58040 0.58744 Alpha virt. eigenvalues -- 0.59037 0.59487 0.59503 0.61490 0.63551 Alpha virt. eigenvalues -- 0.63952 0.64765 0.65105 0.67184 0.68143 Alpha virt. eigenvalues -- 0.70523 0.73019 0.73403 0.77273 0.78797 Alpha virt. eigenvalues -- 0.81579 0.82369 0.83035 0.85333 0.85960 Alpha virt. eigenvalues -- 0.86299 0.86524 0.87991 0.88166 0.89324 Alpha virt. eigenvalues -- 0.89962 0.90723 0.92726 0.93427 0.94556 Alpha virt. eigenvalues -- 0.95194 0.97231 0.98287 0.99806 1.00992 Alpha virt. eigenvalues -- 1.03937 1.04238 1.08497 1.11173 1.14072 Alpha virt. eigenvalues -- 1.16589 1.19368 1.23090 1.24989 1.26316 Alpha virt. eigenvalues -- 1.29885 1.31169 1.32846 1.35903 1.37020 Alpha virt. eigenvalues -- 1.38411 1.41917 1.44227 1.45362 1.47527 Alpha virt. eigenvalues -- 1.48009 1.48241 1.51312 1.51729 1.52799 Alpha virt. eigenvalues -- 1.58797 1.66117 1.68487 1.73555 1.78369 Alpha virt. eigenvalues -- 1.80359 1.80817 1.81382 1.82734 1.84544 Alpha virt. eigenvalues -- 1.87522 1.87767 1.89893 1.90451 1.93110 Alpha virt. eigenvalues -- 1.94416 1.95809 1.97770 1.99087 2.01987 Alpha virt. eigenvalues -- 2.05843 2.05998 2.08778 2.11827 2.12271 Alpha virt. eigenvalues -- 2.13812 2.15023 2.16696 2.16999 2.20098 Alpha virt. eigenvalues -- 2.24838 2.26656 2.29098 2.31366 2.33900 Alpha virt. eigenvalues -- 2.35269 2.36546 2.37287 2.38948 2.44150 Alpha virt. eigenvalues -- 2.44501 2.52122 2.55259 2.59137 2.60462 Alpha virt. eigenvalues -- 2.63762 2.65661 2.69969 2.70312 2.72040 Alpha virt. eigenvalues -- 2.78816 2.78951 2.83871 2.90298 2.96635 Alpha virt. eigenvalues -- 3.00267 3.02925 3.15283 3.31090 3.44672 Alpha virt. eigenvalues -- 4.03428 4.06853 4.10455 4.10843 4.12289 Alpha virt. eigenvalues -- 4.17383 4.21278 4.30897 4.33514 4.41562 Alpha virt. eigenvalues -- 4.44624 4.54944 4.80019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807107 0.384684 -0.027696 -0.030355 -0.030355 0.233639 2 C 0.384684 5.084184 0.361261 0.374428 0.374428 -0.048830 3 H -0.027696 0.361261 0.569724 -0.027114 -0.027114 0.003043 4 H -0.030355 0.374428 -0.027114 0.550145 -0.030422 0.001787 5 H -0.030355 0.374428 -0.027114 -0.030422 0.550145 0.001787 6 O 0.233639 -0.048830 0.003043 0.001787 0.001787 8.248096 7 C -0.035731 0.002853 -0.000075 0.000122 0.000122 0.275552 8 C 0.003562 -0.000203 0.000003 -0.000023 -0.000023 -0.053442 9 C -0.000103 0.000005 -0.000000 -0.000000 -0.000000 0.003478 10 C -0.000019 -0.000000 0.000000 0.000000 0.000000 0.000096 11 C 0.000568 -0.000005 -0.000000 0.000000 0.000000 0.003735 12 C -0.007690 0.000439 0.000010 0.000013 0.000013 -0.060446 13 H 0.005882 -0.000118 0.000023 0.000006 0.000006 -0.007625 14 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.000032 15 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 16 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 20 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 21 O 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000003 -0.000000 0.000000 -0.000000 -0.000000 -0.000059 24 H -0.000331 -0.000021 0.000001 0.000010 0.000010 0.000329 25 H 0.362328 -0.038240 -0.000051 0.005493 -0.006696 -0.038918 26 H 0.362328 -0.038240 -0.000051 -0.006696 0.005493 -0.038918 7 8 9 10 11 12 1 C -0.035731 0.003562 -0.000103 -0.000019 0.000568 -0.007690 2 C 0.002853 -0.000203 0.000005 -0.000000 -0.000005 0.000439 3 H -0.000075 0.000003 -0.000000 0.000000 -0.000000 0.000010 4 H 0.000122 -0.000023 -0.000000 0.000000 0.000000 0.000013 5 H 0.000122 -0.000023 -0.000000 0.000000 0.000000 0.000013 6 O 0.275552 -0.053442 0.003478 0.000096 0.003735 -0.060446 7 C 4.510328 0.538143 -0.018368 -0.036523 -0.001840 0.461707 8 C 0.538143 4.957111 0.531530 -0.014642 -0.040611 -0.059374 9 C -0.018368 0.531530 5.034537 0.500150 -0.058944 -0.044861 10 C -0.036523 -0.014642 0.500150 4.534670 0.566629 -0.015131 11 C -0.001840 -0.040611 -0.058944 0.566629 5.022788 0.445495 12 C 0.461707 -0.059374 -0.044861 -0.015131 0.445495 5.149353 13 H -0.046681 0.004805 0.000803 0.003151 -0.036410 0.353387 14 H 0.002993 0.000264 0.005905 -0.025358 0.337118 -0.037170 15 N 0.000214 0.005172 -0.056640 0.229835 -0.064343 0.005506 16 C 0.000004 -0.000088 0.005040 -0.025039 -0.003667 0.000456 17 C 0.000000 0.000000 -0.000415 0.005397 0.000452 0.000006 18 H -0.000000 -0.000000 0.000003 -0.000083 -0.000005 -0.000000 19 H -0.000000 -0.000000 0.000003 -0.000074 -0.000014 -0.000000 20 H -0.000000 -0.000000 0.000003 -0.000074 -0.000014 -0.000000 21 O -0.000001 -0.000005 0.000323 -0.003700 -0.008579 0.000826 22 H -0.000007 -0.000002 -0.005593 -0.028350 0.005334 -0.000038 23 H 0.004215 -0.035792 0.344060 -0.047528 0.006510 0.000183 24 H -0.035173 0.343959 -0.042243 0.004197 0.000000 0.007924 25 H -0.003575 0.000116 -0.000004 -0.000002 -0.000140 0.005024 26 H -0.003575 0.000116 -0.000004 -0.000002 -0.000140 0.005024 13 14 15 16 17 18 1 C 0.005882 -0.000008 -0.000000 0.000000 0.000000 0.000000 2 C -0.000118 0.000000 -0.000000 0.000000 0.000000 0.000000 3 H 0.000023 0.000000 -0.000000 -0.000000 -0.000000 0.000000 4 H 0.000006 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 H 0.000006 0.000000 0.000000 -0.000000 0.000000 -0.000000 6 O -0.007625 -0.000032 -0.000000 -0.000000 0.000000 -0.000000 7 C -0.046681 0.002993 0.000214 0.000004 0.000000 -0.000000 8 C 0.004805 0.000264 0.005172 -0.000088 0.000000 -0.000000 9 C 0.000803 0.005905 -0.056640 0.005040 -0.000415 0.000003 10 C 0.003151 -0.025358 0.229835 -0.025039 0.005397 -0.000083 11 C -0.036410 0.337118 -0.064343 -0.003667 0.000452 -0.000005 12 C 0.353387 -0.037170 0.005506 0.000456 0.000006 -0.000000 13 H 0.587769 -0.005222 -0.000103 -0.000003 -0.000000 0.000000 14 H -0.005222 0.518769 -0.012827 0.002535 0.000526 0.000001 15 N -0.000103 -0.012827 7.282189 0.240491 -0.129662 0.004794 16 C -0.000003 0.002535 0.240491 4.335391 0.340471 -0.020493 17 C -0.000000 0.000526 -0.129662 0.340471 5.345825 0.358421 18 H 0.000000 0.000001 0.004794 -0.020493 0.358421 0.501157 19 H 0.000000 -0.000015 0.002951 -0.023005 0.352189 -0.020391 20 H 0.000000 -0.000015 0.002951 -0.023005 0.352189 -0.020391 21 O -0.000007 0.026888 -0.091519 0.599238 -0.075109 0.005444 22 H 0.000003 -0.000187 0.295594 -0.022438 0.002242 -0.000176 23 H 0.000015 -0.000162 -0.009935 0.000111 -0.000006 0.000000 24 H -0.000170 0.000010 -0.000085 0.000001 -0.000000 0.000000 25 H 0.002168 -0.000000 0.000000 0.000000 0.000000 -0.000000 26 H 0.002168 -0.000000 0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 0.000000 0.000000 0.000003 -0.000331 2 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000021 3 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 4 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000010 5 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000010 6 O 0.000000 0.000000 0.000000 -0.000000 -0.000059 0.000329 7 C -0.000000 -0.000000 -0.000001 -0.000007 0.004215 -0.035173 8 C -0.000000 -0.000000 -0.000005 -0.000002 -0.035792 0.343959 9 C 0.000003 0.000003 0.000323 -0.005593 0.344060 -0.042243 10 C -0.000074 -0.000074 -0.003700 -0.028350 -0.047528 0.004197 11 C -0.000014 -0.000014 -0.008579 0.005334 0.006510 0.000000 12 C -0.000000 -0.000000 0.000826 -0.000038 0.000183 0.007924 13 H 0.000000 0.000000 -0.000007 0.000003 0.000015 -0.000170 14 H -0.000015 -0.000015 0.026888 -0.000187 -0.000162 0.000010 15 N 0.002951 0.002951 -0.091519 0.295594 -0.009935 -0.000085 16 C -0.023005 -0.023005 0.599238 -0.022438 0.000111 0.000001 17 C 0.352189 0.352189 -0.075109 0.002242 -0.000006 -0.000000 18 H -0.020391 -0.020391 0.005444 -0.000176 0.000000 0.000000 19 H 0.546679 -0.029112 0.001173 0.000765 -0.000005 0.000000 20 H -0.029112 0.546679 0.001173 0.000765 -0.000005 0.000000 21 O 0.001173 0.001173 8.031387 0.003433 0.000004 -0.000000 22 H 0.000765 0.000765 0.003433 0.413864 0.008856 -0.000018 23 H -0.000005 -0.000005 0.000004 0.008856 0.616976 -0.006878 24 H 0.000000 0.000000 -0.000000 -0.000018 -0.006878 0.591524 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000031 26 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000031 25 26 1 C 0.362328 0.362328 2 C -0.038240 -0.038240 3 H -0.000051 -0.000051 4 H 0.005493 -0.006696 5 H -0.006696 0.005493 6 O -0.038918 -0.038918 7 C -0.003575 -0.003575 8 C 0.000116 0.000116 9 C -0.000004 -0.000004 10 C -0.000002 -0.000002 11 C -0.000140 -0.000140 12 C 0.005024 0.005024 13 H 0.002168 0.002168 14 H -0.000000 -0.000000 15 N 0.000000 0.000000 16 C 0.000000 0.000000 17 C 0.000000 0.000000 18 H -0.000000 -0.000000 19 H -0.000000 0.000000 20 H 0.000000 -0.000000 21 O -0.000000 -0.000000 22 H -0.000000 -0.000000 23 H -0.000000 -0.000000 24 H 0.000031 0.000031 25 H 0.631960 -0.059899 26 H -0.059899 0.631960 Mulliken charges: 1 1 C -0.027812 2 C -0.456623 3 H 0.148039 4 H 0.162607 5 H 0.162607 6 O -0.523271 7 C 0.385295 8 C -0.180576 9 C -0.198667 10 C 0.352397 11 C -0.173920 12 C -0.210657 13 H 0.136153 14 H 0.185988 15 N -0.704583 16 C 0.594001 17 C -0.552526 18 H 0.191718 19 H 0.168854 20 H 0.168854 21 O -0.490969 22 H 0.325952 23 H 0.119437 24 H 0.136891 25 H 0.140406 26 H 0.140406 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252999 2 C 0.016630 6 O -0.523271 7 C 0.385295 8 C -0.043685 9 C -0.079231 10 C 0.352397 11 C 0.012068 12 C -0.074504 15 N -0.378631 16 C 0.594001 17 C -0.023100 21 O -0.490969 Electronic spatial extent (au): = 3868.2406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0494 Y= -1.9943 Z= 0.0000 Tot= 2.2535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8581 YY= -85.7535 ZZ= -78.6848 XY= 2.2174 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.2407 YY= -13.6547 ZZ= -6.5860 XY= 2.2174 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.0394 YYY= -30.2175 ZZZ= 0.0000 XYY= 4.3400 XXY= 6.9598 XXZ= 0.0000 XZZ= -0.1922 YZZ= 3.0149 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3016.1797 YYYY= -1637.8363 ZZZZ= -96.1820 XXXY= 731.4620 XXXZ= -0.0000 YYYX= 903.4358 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -797.0080 XXZZ= -584.9607 YYZZ= -271.8911 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 277.0610 N-N= 7.480921651619D+02 E-N=-2.878622186477D+03 KE= 5.885262395505D+02 Symmetry A' KE= 5.644218432194D+02 Symmetry A" KE= 2.410439633109D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C10H13N1O2\BESSELMAN\24-Dec-20 20\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C10H13O2N phenacetin is omer 2\\0,1\C\C,1,1.518978111\H,2,1.095341526,1,110.1342253\H,2,1.0945 4626,1,110.6123916,3,119.9745142,0\H,2,1.09454626,1,110.6123916,3,-119 .9745142,0\O,1,1.42572581,2,107.5549877,3,180.,0\C,6,1.36735907,1,118. 5420082,2,180.,0\C,7,1.401948083,6,115.8681416,1,180.,0\C,8,1.38677379 3,7,120.2658737,6,180.,0\C,9,1.405258683,8,120.9813289,7,0.,0\C,10,1.3 99171477,9,118.790276,8,0.,0\C,7,1.398348375,8,119.005677,9,0.,0\H,12, 1.083978945,7,120.8634473,8,180.,0\H,11,1.080847402,12,120.4221825,7,1 80.,0\N,10,1.414737364,9,117.5484059,8,180.,0\C,15,1.377085636,10,129. 131739,9,180.,0\C,16,1.525291842,15,113.5376061,10,180.,0\H,17,1.09037 2566,16,108.3523675,15,180.,0\H,17,1.096708093,16,111.2758049,15,-60.1 6653009,0\H,17,1.096708093,16,111.2758049,15,60.16653009,0\O,16,1.2232 45764,17,122.3718178,18,0.,0\H,15,1.011289455,10,114.7602012,9,0.,0\H, 9,1.088720548,10,119.8002391,11,180.,0\H,8,1.08544461,9,120.9630369,10 ,180.,0\H,1,1.099768463,2,110.8729595,3,59.82214209,0\H,1,1.099768463, 2,110.8729595,3,-59.82214209,0\\Version=ES64L-G16RevC.01\State=1-A'\HF =-594.1058439\RMSD=9.116e-09\Dipole=-0.8481329,0.,0.258358\Quadrupole= 3.9626308,-4.8965489,0.9339181,0.,12.6170245,0.\PG=CS [SG(C10H7N1O2),X (H6)]\\@ The archive entry for this job was punched. WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 4 minutes 59.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 30.3 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 15:47:48 2020.