Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/608573/Gau-557.inp" -scrdir="/scratch/webmo-13362/608573/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 558. 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 22-Apr-2021 ****************************************** %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; -------- C10H7O3N -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 5 A5 1 D4 0 H 2 B7 1 A6 5 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 C 10 B10 9 A9 1 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 9 B13 10 A12 11 D11 0 H 14 B14 9 A13 10 D12 0 H 13 B15 14 A14 9 D13 0 N 12 B16 13 A15 14 D14 0 O 17 B17 12 A16 13 D15 0 O 17 B18 12 A17 13 D16 0 H 11 B19 12 A18 13 D17 0 H 10 B20 9 A19 14 D18 0 Variables: B1 1.37102 B2 1.357 B3 1.36567 B4 1.35704 B5 1.0808 B6 1.07907 B7 1.07928 B8 1.46687 B9 1.4089 B10 1.38839 B11 1.39486 B12 1.3938 B13 1.40759 B14 1.08541 B15 1.08302 B16 1.46675 B17 1.23188 B18 1.23194 B19 1.08301 B20 1.08572 A1 111.01557 A2 106.89039 A3 110.48562 A4 126.31047 A5 133.82241 A6 133.28541 A7 127.19878 A8 121.06146 A9 121.21499 A10 118.88114 A11 121.55587 A12 118.24745 A13 119.63375 A14 121.60718 A15 119.23142 A16 117.74368 A17 117.72451 A18 119.49728 A19 119.6237 D1 0.12283 D2 -0.35547 D3 178.61021 D4 -179.07025 D5 -177.4616 D6 179.52884 D7 23.12099 D8 -179.2939 D9 -0.58721 D10 0.13605 D11 0.63831 D12 -179.12167 D13 -179.76023 D14 -179.93027 D15 -0.1421 D16 179.82251 D17 179.41606 D18 -178.053 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 1.371022 3 8 0 1.266734 0.000000 1.857671 4 6 0 2.105758 0.002801 0.780131 5 6 0 1.394543 -0.003319 -0.375590 6 1 0 1.800504 0.018291 -1.377021 7 1 0 3.160323 0.015896 1.008428 8 1 0 -0.784972 -0.032928 2.111016 9 6 0 -1.168385 -0.009608 -0.886843 10 6 0 -2.422328 0.454009 -0.442214 11 6 0 -3.533604 0.432892 -1.274223 12 6 0 -3.391421 -0.047025 -2.576177 13 6 0 -2.165236 -0.505366 -3.054780 14 6 0 -1.064066 -0.485419 -2.207457 15 1 0 -0.112094 -0.861219 -2.568887 16 1 0 -2.093093 -0.873608 -4.070716 17 7 0 -4.559109 -0.066114 -3.463588 18 8 0 -4.401636 -0.489867 -4.609526 19 8 0 -5.629671 0.342187 -3.010969 20 1 0 -4.499950 0.789806 -0.940014 21 1 0 -2.520937 0.855348 0.561771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371022 0.000000 3 O 2.248457 1.356998 0.000000 4 C 2.245624 2.187093 1.365672 0.000000 5 C 1.444240 2.235043 2.236918 1.357040 0.000000 6 H 2.266790 3.285406 3.278488 2.178698 1.080803 7 H 3.317352 3.181096 2.075366 1.079073 2.243626 8 H 2.252477 1.079285 2.067551 3.182585 3.306716 9 C 1.466870 2.542277 3.669095 3.674094 2.613430 10 C 2.503867 3.059677 4.370901 4.711823 3.844748 11 C 3.781190 4.435209 5.747991 6.017288 5.028365 12 C 4.259182 5.204261 6.431145 6.440983 5.267821 13 C 3.778270 4.952915 6.013817 5.762479 4.483540 14 C 2.498146 3.764755 4.711000 4.383129 3.103693 15 H 2.711723 4.034495 4.715642 4.108688 2.795800 16 H 4.659931 5.895485 6.870037 6.475273 5.155091 17 N 5.725931 6.645548 7.890540 7.901541 6.707134 18 O 6.392347 7.441863 8.613654 8.463882 7.194347 19 O 6.393452 7.142278 8.448737 8.621165 7.510271 20 H 4.664437 5.119983 6.457978 6.871219 5.974334 21 H 2.720722 2.782378 4.093584 4.709652 4.116666 6 7 8 9 10 6 H 0.000000 7 H 2.745811 0.000000 8 H 4.342086 4.096760 0.000000 9 C 3.009212 4.725507 3.022368 0.000000 10 C 4.346956 5.784660 3.071974 1.408903 0.000000 11 C 5.351184 7.084705 4.385408 2.437239 1.388387 12 C 5.329008 7.468514 5.363166 2.792335 2.396659 13 C 4.337763 6.718850 5.367846 2.437096 2.794994 14 C 3.024749 5.332794 4.351074 1.407586 2.417330 15 H 2.419114 4.926989 4.800034 2.161079 3.404371 16 H 4.817839 7.361202 6.374302 3.426168 3.877755 17 N 6.693696 8.921619 6.732118 4.259086 3.736986 18 O 7.012407 9.434004 7.645569 4.954082 4.709039 19 O 7.614604 9.670885 7.060209 4.953660 4.110725 20 H 6.362541 7.941986 4.877164 3.426546 2.162655 21 H 4.809827 5.760286 2.490535 2.162413 1.085718 11 12 13 14 15 11 C 0.000000 12 C 1.394855 0.000000 13 C 2.433751 1.393795 0.000000 14 C 2.795146 2.396816 1.389579 0.000000 15 H 3.880414 3.378898 2.139654 1.085407 0.000000 16 H 3.406228 2.145353 1.083020 2.163637 2.485961 17 N 2.468600 1.466751 2.467933 3.737514 4.605283 18 O 3.567802 2.313256 2.723777 4.112096 4.764691 19 O 2.723603 2.313070 3.566871 4.709068 5.664564 20 H 1.083008 2.146195 3.405964 3.877875 4.963103 21 H 2.138887 3.379162 3.880400 3.404226 4.306989 16 17 18 19 20 16 H 0.000000 17 N 2.664936 0.000000 18 O 2.401446 1.231884 0.000000 19 O 3.886978 1.231940 2.180772 0.000000 20 H 4.284997 2.665432 3.887486 2.401144 0.000000 21 H 4.963091 4.605079 5.664711 4.763616 2.485185 21 21 H 0.000000 Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157436 0.002165 0.008750 2 6 0 2.987291 -1.045117 -0.298241 3 8 0 4.290119 -0.677038 -0.205504 4 6 0 4.305757 0.635310 0.172065 5 6 0 3.040066 1.104438 0.311714 6 1 0 2.757244 2.100561 0.621369 7 1 0 5.283451 1.073227 0.301457 8 1 0 2.810089 -2.059783 -0.620589 9 6 0 0.690572 -0.000140 0.012044 10 6 0 -0.034151 -1.199435 0.158592 11 6 0 -1.422474 -1.207113 0.147635 12 6 0 -2.101738 0.002238 0.000355 13 6 0 -1.419625 1.209824 -0.137933 14 6 0 -0.030087 1.200223 -0.133140 15 1 0 0.505441 2.135489 -0.261963 16 1 0 -1.980496 2.129122 -0.253033 17 7 0 -3.568478 0.003377 -0.005229 18 8 0 -4.140625 1.087059 -0.131007 19 8 0 -4.142907 -1.079730 0.115542 20 1 0 -1.986092 -2.124794 0.262106 21 1 0 0.498723 -2.134150 0.303977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7898201 0.3003176 0.2728643 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 224 symmetry adapted basis functions of A symmetry. 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3032273987 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 224 RedAO= T EigKep= 4.02D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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. 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) = -665.582013049 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 224 NBasis= 224 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 224 NOA= 49 NOB= 49 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.11148088D+02 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= 21 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= 2.86D-13 3.33D-08 XBig12= 4.96D+01 2.59D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.86D-13 3.33D-08 XBig12= 2.10D-01 2.80D-01. 3 vectors produced by pass 2 Test12= 2.86D-13 3.33D-08 XBig12= 6.50D-04 9.69D-03. 3 vectors produced by pass 3 Test12= 2.86D-13 3.33D-08 XBig12= 2.01D-06 4.02D-04. 3 vectors produced by pass 4 Test12= 2.86D-13 3.33D-08 XBig12= 6.27D-09 2.99D-05. 3 vectors produced by pass 5 Test12= 2.86D-13 3.33D-08 XBig12= 2.31D-11 1.74D-06. 3 vectors produced by pass 6 Test12= 2.86D-13 3.33D-08 XBig12= 6.49D-14 7.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.16D-16 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 68.4759 Anisotropy = 117.4196 XX= 20.0677 YX= -22.0226 ZX= -4.3012 XY= -20.6134 YY= 51.5919 ZY= -29.0798 XZ= -5.5575 YZ= -41.0419 ZZ= 133.7682 Eigenvalues: 5.7144 52.9577 146.7557 2 C Isotropic = 56.4644 Anisotropy = 91.5459 XX= 41.8191 YX= -35.2638 ZX= -9.9029 XY= -20.8495 YY= 19.1987 ZY= -31.2691 XZ= 4.6390 YZ= -27.0216 ZZ= 108.3753 Eigenvalues: -5.6576 57.5557 117.4950 3 O Isotropic = 50.4592 Anisotropy = 300.9950 XX= -47.3428 YX= -22.7239 ZX= -1.9838 XY= -24.6341 YY= -25.0044 ZY= -82.1707 XZ= 11.4208 YZ= -90.2088 ZZ= 223.7248 Eigenvalues: -71.1507 -28.5942 251.1226 4 C Isotropic = 53.3111 Anisotropy = 92.9324 XX= 32.3385 YX= -26.4964 ZX= -7.8551 XY= -42.9581 YY= 21.4693 ZY= -27.8392 XZ= -13.3857 YZ= -30.7199 ZZ= 106.1254 Eigenvalues: -15.3334 60.0007 115.2660 5 C Isotropic = 86.3961 Anisotropy = 114.1467 XX= 85.9280 YX= -8.9648 ZX= -2.3652 XY= -6.0247 YY= 23.2862 ZY= -41.7265 XZ= -8.3149 YZ= -41.3455 ZZ= 149.9741 Eigenvalues: 9.8843 86.8101 162.4939 6 H Isotropic = 25.7841 Anisotropy = 4.2978 XX= 28.5194 YX= 0.1642 ZX= 0.2931 XY= 0.0233 YY= 25.8933 ZY= 0.2508 XZ= 1.3313 YZ= 1.1799 ZZ= 22.9396 Eigenvalues: 22.6735 26.0295 28.6493 7 H Isotropic = 24.9282 Anisotropy = 2.2281 XX= 26.2229 YX= 0.3719 ZX= 0.0753 XY= -0.2603 YY= 26.2013 ZY= 0.9452 XZ= -0.2098 YZ= 0.8713 ZZ= 22.3602 Eigenvalues: 22.1548 26.2161 26.4136 8 H Isotropic = 24.6309 Anisotropy = 4.8623 XX= 27.6991 YX= -0.3339 ZX= -0.4067 XY= 0.2307 YY= 24.8452 ZY= 0.3875 XZ= -1.6027 YZ= 1.9254 ZZ= 21.3485 Eigenvalues: 20.8687 25.1516 27.8725 9 C Isotropic = 56.3790 Anisotropy = 181.5563 XX= -34.3489 YX= 0.9662 ZX= -0.3249 XY= -0.1966 YY= 28.7632 ZY= 15.8236 XZ= -1.7067 YZ= 24.1666 ZZ= 174.7227 Eigenvalues: -34.3577 26.0781 177.4166 10 C Isotropic = 70.0954 Anisotropy = 148.2504 XX= 43.6089 YX= 26.0842 ZX= -5.8314 XY= 33.2084 YY= 4.1799 ZY= 24.1667 XZ= 9.9586 YZ= 38.3914 ZZ= 162.4973 Eigenvalues: -15.7593 57.1165 168.9290 11 C Isotropic = 70.5970 Anisotropy = 167.0723 XX= 32.9638 YX= -32.8290 ZX= 3.6590 XY= -11.1000 YY= -0.0369 ZY= 22.9372 XZ= 0.6406 YZ= 24.6534 ZZ= 178.8642 Eigenvalues: -13.5979 43.4104 181.9786 12 C Isotropic = 49.9132 Anisotropy = 102.1180 XX= -15.7626 YX= 0.4261 ZX= -0.4649 XY= -0.3845 YY= 48.4106 ZY= 8.3195 XZ= -3.6340 YZ= 7.2315 ZZ= 117.0916 Eigenvalues: -15.7945 47.5423 117.9918 13 C Isotropic = 70.3941 Anisotropy = 167.6725 XX= 32.2972 YX= 32.7195 ZX= -4.9130 XY= 10.9823 YY= -0.2444 ZY= 22.3973 XZ= -1.1397 YZ= 24.7466 ZZ= 179.1295 Eigenvalues: -13.8374 42.8439 182.1757 14 C Isotropic = 69.8607 Anisotropy = 150.1243 XX= 42.4816 YX= -24.9936 ZX= 3.3867 XY= -30.9836 YY= 1.3687 ZY= 22.4971 XZ= 1.3658 YZ= 30.5817 ZZ= 165.7318 Eigenvalues: -16.1937 55.8322 169.9435 15 H Isotropic = 24.8872 Anisotropy = 8.2720 XX= 29.2913 YX= -1.9870 ZX= 0.6147 XY= -2.1888 YY= 25.5234 ZY= -0.1364 XZ= 1.9076 YZ= -1.0188 ZZ= 19.8469 Eigenvalues: 19.6646 24.5952 30.4019 16 H Isotropic = 24.0122 Anisotropy = 5.4285 XX= 27.4860 YX= 1.0052 ZX= -0.0685 XY= 0.3095 YY= 24.5936 ZY= -0.4316 XZ= -0.0760 YZ= -0.2866 ZZ= 19.9570 Eigenvalues: 19.9293 24.4761 27.6312 17 N Isotropic = -109.9690 Anisotropy = 264.9651 XX= -242.5961 YX= 0.1035 ZX= -1.3274 XY= -0.0496 YY= -150.8579 ZY= 24.7793 XZ= -1.2886 YZ= 27.3392 ZZ= 63.5472 Eigenvalues: -242.6019 -153.9794 66.6744 18 O Isotropic = -263.6719 Anisotropy = 701.7993 XX= -413.7699 YX= 160.8362 ZX= -21.3018 XY= -62.4033 YY= -571.0128 ZY= 87.9042 XZ= 6.2025 YZ= 91.8632 ZZ= 193.7670 Eigenvalues: -595.0899 -400.1201 204.1943 19 O Isotropic = -264.1849 Anisotropy = 702.1633 XX= -414.4059 YX= -161.7516 ZX= 16.0751 XY= 61.2528 YY= -571.9074 ZY= 88.5576 XZ= -11.5141 YZ= 88.8840 ZZ= 193.7587 Eigenvalues: -595.9281 -400.5506 203.9240 20 H Isotropic = 24.0406 Anisotropy = 5.4046 XX= 27.5052 YX= -0.9946 ZX= 0.1464 XY= -0.2451 YY= 24.6330 ZY= -0.4514 XZ= 0.2738 YZ= -0.2952 ZZ= 19.9836 Eigenvalues: 19.9503 24.5278 27.6436 21 H Isotropic = 24.7921 Anisotropy = 7.9898 XX= 28.9947 YX= 1.8852 ZX= -0.4337 XY= 2.0780 YY= 25.4301 ZY= -0.1724 XZ= -2.0743 YZ= -1.8812 ZZ= 19.9517 Eigenvalues: 19.6747 24.5831 30.1187 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23480 -19.17692 -19.17690 -14.56853 -10.25635 Alpha occ. eigenvalues -- -10.25361 -10.25135 -10.23365 -10.22069 -10.22063 Alpha occ. eigenvalues -- -10.21684 -10.21632 -10.21536 -10.20516 -1.21975 Alpha occ. eigenvalues -- -1.12800 -1.04668 -0.89447 -0.83928 -0.79579 Alpha occ. eigenvalues -- -0.77579 -0.76296 -0.70535 -0.64099 -0.61982 Alpha occ. eigenvalues -- -0.59402 -0.58317 -0.56648 -0.54580 -0.52791 Alpha occ. eigenvalues -- -0.50928 -0.48522 -0.47544 -0.46594 -0.46155 Alpha occ. eigenvalues -- -0.45551 -0.44790 -0.42274 -0.40069 -0.39128 Alpha occ. eigenvalues -- -0.38548 -0.36698 -0.31990 -0.30623 -0.30426 Alpha occ. eigenvalues -- -0.28722 -0.27873 -0.26920 -0.23679 Alpha virt. eigenvalues -- -0.08938 -0.02789 -0.01867 0.00996 0.07371 Alpha virt. eigenvalues -- 0.07899 0.10210 0.10757 0.13225 0.14475 Alpha virt. eigenvalues -- 0.15298 0.15634 0.17362 0.18083 0.20052 Alpha virt. eigenvalues -- 0.20674 0.24882 0.26882 0.27103 0.27807 Alpha virt. eigenvalues -- 0.31017 0.32284 0.36157 0.38349 0.40365 Alpha virt. eigenvalues -- 0.43952 0.47832 0.48858 0.49321 0.51339 Alpha virt. eigenvalues -- 0.52185 0.52825 0.54389 0.54483 0.55324 Alpha virt. eigenvalues -- 0.55914 0.56117 0.56830 0.58312 0.59093 Alpha virt. eigenvalues -- 0.59889 0.60674 0.61722 0.64036 0.64622 Alpha virt. eigenvalues -- 0.66274 0.67347 0.70666 0.73267 0.74051 Alpha virt. eigenvalues -- 0.76864 0.77156 0.78695 0.79921 0.81176 Alpha virt. eigenvalues -- 0.81959 0.83119 0.83529 0.85207 0.86943 Alpha virt. eigenvalues -- 0.90401 0.91727 0.93162 0.94437 0.95059 Alpha virt. eigenvalues -- 0.95839 0.97640 0.98729 0.99719 1.00071 Alpha virt. eigenvalues -- 1.00983 1.01645 1.03343 1.09744 1.10688 Alpha virt. eigenvalues -- 1.11935 1.15476 1.16384 1.16982 1.20764 Alpha virt. eigenvalues -- 1.22088 1.26787 1.28057 1.33357 1.34598 Alpha virt. eigenvalues -- 1.35036 1.36349 1.39083 1.41660 1.42353 Alpha virt. eigenvalues -- 1.42958 1.45039 1.45652 1.47102 1.48356 Alpha virt. eigenvalues -- 1.50248 1.51950 1.54573 1.55207 1.60885 Alpha virt. eigenvalues -- 1.68666 1.69349 1.71189 1.74020 1.77165 Alpha virt. eigenvalues -- 1.78155 1.79681 1.81049 1.81434 1.82920 Alpha virt. eigenvalues -- 1.87170 1.88298 1.92088 1.93675 1.95087 Alpha virt. eigenvalues -- 1.95664 2.02553 2.03057 2.04726 2.06967 Alpha virt. eigenvalues -- 2.09759 2.10959 2.12193 2.13175 2.13857 Alpha virt. eigenvalues -- 2.17030 2.17622 2.19345 2.22751 2.24638 Alpha virt. eigenvalues -- 2.26067 2.27474 2.28502 2.31419 2.37295 Alpha virt. eigenvalues -- 2.39708 2.45115 2.48069 2.51846 2.53753 Alpha virt. eigenvalues -- 2.56323 2.58916 2.59920 2.62986 2.63923 Alpha virt. eigenvalues -- 2.69340 2.70995 2.72765 2.75927 2.77310 Alpha virt. eigenvalues -- 2.79762 2.86156 2.89556 2.90971 2.91448 Alpha virt. eigenvalues -- 2.99894 3.04269 3.10265 3.14083 3.23587 Alpha virt. eigenvalues -- 3.42766 3.72661 3.91186 3.94710 3.97610 Alpha virt. eigenvalues -- 4.06232 4.09226 4.10690 4.13349 4.20076 Alpha virt. eigenvalues -- 4.27813 4.30292 4.34985 4.53195 4.73962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849314 0.532962 -0.036780 -0.025472 0.483703 -0.028873 2 C 0.532962 4.998115 0.300946 -0.126394 -0.084133 0.007817 3 O -0.036780 0.300946 7.936841 0.318718 -0.058560 0.002959 4 C -0.025472 -0.126394 0.318718 4.849626 0.557598 -0.040088 5 C 0.483703 -0.084133 -0.058560 0.557598 5.027204 0.355720 6 H -0.028873 0.007817 0.002959 -0.040088 0.355720 0.553572 7 H 0.001355 0.006340 -0.037985 0.374321 -0.039130 -0.000038 8 H -0.037224 0.368656 -0.037534 0.004991 0.004883 -0.000105 9 C 0.353465 -0.047768 0.004204 0.008711 -0.044791 -0.006981 10 C -0.047152 -0.015581 0.000006 -0.000156 0.006430 -0.000121 11 C 0.006337 0.000136 -0.000001 0.000003 -0.000168 0.000001 12 C 0.000442 0.000020 0.000000 0.000000 0.000006 0.000000 13 C 0.006048 -0.000179 0.000000 -0.000002 0.000256 0.000013 14 C -0.045060 0.006776 -0.000067 0.000131 -0.013242 0.002687 15 H -0.011446 0.000004 -0.000004 -0.000027 0.005725 0.002395 16 H -0.000121 0.000001 -0.000000 -0.000000 -0.000004 -0.000001 17 N -0.000001 -0.000000 0.000000 0.000000 -0.000000 -0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H -0.000121 -0.000006 -0.000000 -0.000000 0.000001 0.000000 21 H -0.011492 0.006487 -0.000039 -0.000007 -0.000072 -0.000002 7 8 9 10 11 12 1 C 0.001355 -0.037224 0.353465 -0.047152 0.006337 0.000442 2 C 0.006340 0.368656 -0.047768 -0.015581 0.000136 0.000020 3 O -0.037985 -0.037534 0.004204 0.000006 -0.000001 0.000000 4 C 0.374321 0.004991 0.008711 -0.000156 0.000003 0.000000 5 C -0.039130 0.004883 -0.044791 0.006430 -0.000168 0.000006 6 H -0.000038 -0.000105 -0.006981 -0.000121 0.000001 0.000000 7 H 0.527275 -0.000143 -0.000131 0.000001 -0.000000 -0.000000 8 H -0.000143 0.527846 -0.003032 0.002469 -0.000022 0.000001 9 C -0.000131 -0.003032 4.702546 0.511397 -0.018334 -0.029911 10 C 0.000001 0.002469 0.511397 5.072126 0.458171 -0.021815 11 C -0.000000 -0.000022 -0.018334 0.458171 5.064754 0.493528 12 C -0.000000 0.000001 -0.029911 -0.021815 0.493528 4.874552 13 C 0.000000 0.000003 -0.016962 -0.043202 -0.087386 0.494837 14 C -0.000001 -0.000116 0.505606 -0.060582 -0.042496 -0.021713 15 H 0.000001 0.000001 -0.036967 0.006131 0.000375 0.003215 16 H 0.000000 0.000000 0.002764 0.000173 0.005961 -0.026597 17 N -0.000000 -0.000000 -0.000013 0.004208 -0.040744 0.174929 18 O 0.000000 0.000000 -0.000007 -0.000033 0.007162 -0.098928 19 O -0.000000 0.000000 -0.000007 0.001180 0.001977 -0.098925 20 H 0.000000 -0.000000 0.002759 -0.034580 0.345258 -0.026525 21 H 0.000000 0.001930 -0.037141 0.352649 -0.039770 0.003201 13 14 15 16 17 18 1 C 0.006048 -0.045060 -0.011446 -0.000121 -0.000001 0.000000 2 C -0.000179 0.006776 0.000004 0.000001 -0.000000 0.000000 3 O 0.000000 -0.000067 -0.000004 -0.000000 0.000000 0.000000 4 C -0.000002 0.000131 -0.000027 -0.000000 0.000000 0.000000 5 C 0.000256 -0.013242 0.005725 -0.000004 -0.000000 0.000000 6 H 0.000013 0.002687 0.002395 -0.000001 -0.000000 0.000000 7 H 0.000000 -0.000001 0.000001 0.000000 -0.000000 0.000000 8 H 0.000003 -0.000116 0.000001 0.000000 -0.000000 0.000000 9 C -0.016962 0.505606 -0.036967 0.002764 -0.000013 -0.000007 10 C -0.043202 -0.060582 0.006131 0.000173 0.004208 -0.000033 11 C -0.087386 -0.042496 0.000375 0.005961 -0.040744 0.007162 12 C 0.494837 -0.021713 0.003215 -0.026597 0.174929 -0.098928 13 C 5.061690 0.459421 -0.040777 0.345572 -0.040734 0.001956 14 C 0.459421 5.069963 0.354388 -0.034885 0.004149 0.001181 15 H -0.040777 0.354388 0.575325 -0.004556 -0.000074 -0.000001 16 H 0.345572 -0.034885 -0.004556 0.522186 -0.012077 0.018018 17 N -0.040734 0.004149 -0.000074 -0.012077 5.954985 0.295871 18 O 0.001956 0.001181 -0.000001 0.018018 0.295871 8.277325 19 O 0.007177 -0.000032 0.000001 0.000162 0.295858 -0.104090 20 H 0.005971 0.000172 0.000014 -0.000142 -0.012057 0.000161 21 H 0.000373 0.006204 -0.000157 0.000015 -0.000074 0.000001 19 20 21 1 C 0.000000 -0.000121 -0.011492 2 C 0.000000 -0.000006 0.006487 3 O 0.000000 -0.000000 -0.000039 4 C 0.000000 -0.000000 -0.000007 5 C 0.000000 0.000001 -0.000072 6 H 0.000000 0.000000 -0.000002 7 H -0.000000 0.000000 0.000000 8 H 0.000000 -0.000000 0.001930 9 C -0.000007 0.002759 -0.037141 10 C 0.001180 -0.034580 0.352649 11 C 0.001977 0.345258 -0.039770 12 C -0.098925 -0.026525 0.003201 13 C 0.007177 0.005971 0.000373 14 C -0.000032 0.000172 0.006204 15 H 0.000001 0.000014 -0.000157 16 H 0.000162 -0.000142 0.000015 17 N 0.295858 -0.012057 -0.000074 18 O -0.104090 0.000161 0.000001 19 O 8.277302 0.018006 -0.000000 20 H 0.018006 0.522135 -0.004621 21 H -0.000000 -0.004621 0.578272 Mulliken charges: 1 1 C 0.010116 2 C 0.045803 3 O -0.392705 4 C 0.078047 5 C -0.201425 6 H 0.151043 7 H 0.168134 8 H 0.167396 9 C 0.150595 10 C -0.191720 11 C -0.154743 12 C 0.279682 13 C -0.154075 14 C -0.192482 15 H 0.146432 16 H 0.183531 17 N 0.375776 18 O -0.398616 19 O -0.398608 20 H 0.183575 21 H 0.144243 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010116 2 C 0.213199 3 O -0.392705 4 C 0.246181 5 C -0.050381 9 C 0.150595 10 C -0.047477 11 C 0.028832 12 C 0.279682 13 C 0.029456 14 C -0.046050 17 N 0.375776 18 O -0.398616 19 O -0.398608 Electronic spatial extent (au): = 3645.6812 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1288 Y= 0.3720 Z= 0.1266 Tot= 5.1438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.1599 YY= -71.0164 ZZ= -79.9298 XY= 3.1607 XZ= 0.8537 YZ= 1.0780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7912 YY= 11.3523 ZZ= 2.4389 XY= 3.1607 XZ= 0.8537 YZ= 1.0780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 120.5331 YYY= -4.1684 ZZZ= -1.6822 XYY= 11.2621 XXY= 19.7230 XXZ= 6.0041 XZZ= -13.6908 YZZ= -1.7123 YYZ= -0.1803 XYZ= 3.6962 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4277.3985 YYYY= -485.5149 ZZZZ= -93.4676 XXXY= 111.9016 XXXZ= 31.1433 YYYX= -15.0608 YYYZ= 2.9165 ZZZX= -5.9172 ZZZY= 0.1814 XXYY= -751.9576 XXZZ= -670.7660 YYZZ= -107.4977 XXYZ= 20.5420 YYXZ= -0.3331 ZZXY= -6.8093 N-N= 7.963032273987D+02 E-N=-3.143383837143D+03 KE= 6.595414529195D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C10H7N1O3\BESSELMAN\22-Apr-202 1\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C10H7O3N\\0,1\C\C,1,1.37 1022386\O,2,1.356997826,1,111.0155708\C,3,1.365672058,2,106.8903906,1, 0.12282994,0\C,4,1.357039657,3,110.4856171,2,-0.35546795,0\H,5,1.08080 3189,4,126.3104706,3,178.6102052,0\H,4,1.079073281,5,133.8224121,1,-17 9.0702521,0\H,2,1.07928489,1,133.2854081,5,-177.4615984,0\C,1,1.466869 51,2,127.198776,3,179.5288381,0\C,9,1.408903205,1,121.0614644,2,23.120 9911,0\C,10,1.388387467,9,121.2149861,1,-179.293899,0\C,11,1.394855126 ,10,118.8811385,9,-0.58720558,0\C,12,1.393795417,11,121.5558668,10,0.1 3605383,0\C,9,1.407586274,10,118.2474545,11,0.63830623,0\H,14,1.085406 88,9,119.6337509,10,-179.1216653,0\H,13,1.083020361,14,121.6071788,9,- 179.7602282,0\N,12,1.466751072,13,119.2314189,14,-179.9302663,0\O,17,1 .231884318,12,117.7436845,13,-0.14210291,0\O,17,1.231939562,12,117.724 5071,13,179.822511,0\H,11,1.083008438,12,119.4972827,13,179.4160618,0\ H,10,1.085718025,9,119.6236965,14,-178.0529988,0\\Version=ES64L-G16Rev C.01\State=1-A\HF=-665.582013\RMSD=3.332e-09\Dipole=1.6995124,0.026128 4,1.098396\Quadrupole=-1.0764948,1.8881278,-0.8116329,-0.7499757,-9.62 22145,0.7450432\PG=C01 [X(C10H7N1O3)]\\@ The archive entry for this job was punched. OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 7 minutes 2.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 39.7 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 22 15:18:56 2021.