Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556323/Gau-6601.inp" -scrdir="/scratch/webmo-13362/556323/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6602. 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; ------------------------------------------ C9H9O4N ethyl ortho nitrobenzoate 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 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 11 A15 12 D14 0 N 9 B17 10 A16 11 D15 0 O 18 B18 9 A17 10 D16 0 O 18 B19 9 A18 10 D17 0 O 7 B20 8 A19 9 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.51613 B2 1.09541 B3 1.09474 B4 1.09427 B5 1.4502 B6 1.34097 B7 1.50334 B8 1.40183 B9 1.39238 B10 1.39368 B11 1.39558 B12 1.3983 B13 1.08506 B14 1.08597 B15 1.08573 B16 1.08354 B17 1.47366 B18 1.22911 B19 1.22994 B20 1.21212 B21 1.09395 B22 1.09466 A1 109.69593 A2 111.04753 A3 110.6881 A4 107.28862 A5 116.01591 A6 111.72586 A7 125.14609 A8 121.90617 A9 119.28855 A10 119.88404 A11 117.76941 A12 118.19703 A13 119.71271 A14 119.66399 A15 121.68753 A16 116.85806 A17 117.52677 A18 117.32001 A19 123.11897 A20 112.21652 A21 112.41179 D1 119.7353 D2 -119.66589 D3 179.82305 D4 -175.43547 D5 176.85974 D6 -45.30955 D7 175.46838 D8 1.39204 D9 0.14 D10 -2.123 D11 -179.09135 D12 179.86598 D13 179.36186 D14 -178.71981 D15 -174.53279 D16 144.09224 D17 -33.5615 D18 139.18184 D19 60.99082 D20 -60.93902 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 1.516130 3 1 0 1.031319 0.000000 1.885313 4 1 0 -0.506759 0.887172 1.909298 5 1 0 -0.506674 -0.889523 1.902712 6 8 0 -1.384673 -0.004276 -0.430978 7 6 0 -1.588980 -0.100812 -1.752777 8 6 0 -3.053216 -0.172719 -2.085761 9 6 0 -3.992486 -0.976776 -1.425173 10 6 0 -5.350383 -0.922624 -1.728337 11 6 0 -5.790299 -0.066706 -2.736412 12 6 0 -4.870656 0.721045 -3.430210 13 6 0 -3.515552 0.666449 -3.104237 14 1 0 -2.792228 1.280770 -3.630320 15 1 0 -5.207239 1.381869 -4.223529 16 1 0 -6.846474 -0.027279 -2.984912 17 1 0 -6.036054 -1.562012 -1.185113 18 7 0 -3.570284 -1.987103 -0.438931 19 8 0 -2.482238 -2.531498 -0.613609 20 8 0 -4.355305 -2.250841 0.470428 21 8 0 -0.719793 -0.049001 -2.596027 22 1 0 0.491128 -0.885683 -0.413632 23 1 0 0.491557 0.884571 -0.417350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516130 0.000000 3 H 2.148958 1.095406 0.000000 4 H 2.165478 1.094742 1.775762 0.000000 5 H 2.160621 1.094265 1.776788 1.776708 0.000000 6 O 1.450200 2.389260 3.346974 2.653734 2.645875 7 C 2.367962 3.636037 4.484621 3.944376 3.893078 8 C 3.701670 4.724995 5.699358 4.854720 4.786085 9 C 4.350305 5.054236 6.095246 5.171392 4.820096 10 C 5.697805 6.324902 7.391604 6.322060 6.053687 11 C 6.404683 7.184436 8.240100 7.099880 7.079209 12 C 6.000795 6.979217 7.975462 6.897937 7.076605 13 C 4.737040 5.843889 6.783346 5.851246 6.045158 14 H 4.755642 5.993568 6.832429 6.005469 6.367761 15 H 6.845663 7.872013 8.840086 7.742791 8.048936 16 H 7.468912 8.193554 9.261720 8.061110 8.051423 17 H 6.346520 6.794890 7.862261 6.793157 6.368748 18 N 4.109521 4.529654 5.524983 4.812569 4.009200 19 O 3.598125 4.135913 4.999817 4.685604 3.595944 20 O 4.925066 5.012830 6.006988 5.169989 4.326267 21 O 2.694413 4.174966 4.811569 4.606491 4.581545 22 H 1.093953 2.179363 2.522179 3.087847 2.522117 23 H 1.094658 2.182301 2.525087 2.531784 3.086513 6 7 8 9 10 6 O 0.000000 7 C 1.340974 0.000000 8 C 2.355996 1.503342 0.000000 9 C 2.955481 2.579047 1.401825 0.000000 10 C 4.272395 3.850211 2.442762 1.392380 0.000000 11 C 4.972772 4.315065 2.815352 2.404102 1.393678 12 C 4.655487 3.776060 2.430935 2.770190 2.414158 13 C 3.483795 2.475240 1.398302 2.397272 2.790136 14 H 3.724023 2.623308 2.136915 3.376361 3.875131 15 H 5.560293 4.625447 3.409782 3.856116 3.399583 16 H 6.029459 5.400445 3.901081 3.388153 2.149166 17 H 4.962923 4.715274 3.411543 2.139228 1.083538 18 N 2.951027 3.034773 2.504276 1.473664 2.442219 19 O 2.761313 2.829107 2.838500 2.314442 3.472369 20 O 3.832002 4.149436 3.542334 2.312614 2.754797 21 O 2.265282 1.212123 2.391765 3.597526 4.791499 22 H 2.072633 2.595415 3.983303 4.597207 5.987742 23 H 2.076168 2.661387 4.057940 4.958525 6.254031 11 12 13 14 15 11 C 0.000000 12 C 1.395582 0.000000 13 C 2.418116 1.394829 0.000000 14 H 3.406346 2.161759 1.085058 0.000000 15 H 2.156350 1.085971 2.150918 2.488855 0.000000 16 H 1.085731 2.159198 3.404488 4.308649 2.491377 17 H 2.168609 3.407486 3.873242 4.958110 4.311072 18 N 3.727574 4.239432 3.761407 4.633501 5.324733 19 O 4.639478 4.921058 4.183040 4.871347 5.980936 20 O 4.136844 4.930788 4.689776 5.633083 5.996300 21 O 5.072480 4.303313 2.930258 2.670776 4.983305 22 H 6.747025 6.358462 5.069709 5.081440 7.220007 23 H 6.763482 6.152837 4.829478 4.611225 6.870996 16 17 18 19 20 16 H 0.000000 17 H 2.500293 0.000000 18 N 4.588720 2.611036 0.000000 19 O 5.562440 3.727750 1.229115 0.000000 20 O 4.805157 2.457686 1.229939 2.182266 0.000000 21 O 6.139049 5.704604 4.066276 3.633040 5.241011 22 H 7.822323 6.607322 4.208186 3.404350 5.112057 23 H 7.827550 7.013197 4.974488 4.533377 5.840465 21 22 23 21 O 0.000000 22 H 2.632340 0.000000 23 H 2.661872 1.770258 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.032488 -0.621989 -0.181529 2 6 0 3.794967 0.377711 -1.028804 3 1 0 4.872029 0.228963 -0.895666 4 1 0 3.558701 0.254285 -2.090597 5 1 0 3.547432 1.402188 -0.734543 6 8 0 1.618916 -0.376844 -0.393183 7 6 0 0.777144 -1.108107 0.351724 8 6 0 -0.656220 -0.724230 0.110597 9 6 0 -1.139473 0.589994 0.044293 10 6 0 -2.465358 0.871340 -0.274449 11 6 0 -3.348693 -0.181181 -0.507380 12 6 0 -2.899180 -1.499263 -0.416565 13 6 0 -1.564239 -1.764220 -0.111151 14 1 0 -1.200848 -2.784583 -0.046672 15 1 0 -3.586080 -2.322945 -0.587002 16 1 0 -4.386368 0.031024 -0.746152 17 1 0 -2.787698 1.904944 -0.317034 18 7 0 -0.283127 1.734996 0.401124 19 8 0 0.566991 1.559135 1.271236 20 8 0 -0.505506 2.804173 -0.164701 21 8 0 1.104559 -2.028253 1.069619 22 1 0 3.244959 -0.507078 0.885422 23 1 0 3.251462 -1.657793 -0.459802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0528025 0.5549033 0.4091974 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 892.0016730948 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 3.82D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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) = -703.935337122 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 228 NBasis= 228 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 228 NOA= 51 NOB= 51 NVA= 177 NVB= 177 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 23 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 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= 3.01D-13 3.33D-08 XBig12= 3.09D+01 1.25D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.01D-13 3.33D-08 XBig12= 1.30D-01 1.45D-01. 3 vectors produced by pass 2 Test12= 3.01D-13 3.33D-08 XBig12= 9.19D-04 9.21D-03. 3 vectors produced by pass 3 Test12= 3.01D-13 3.33D-08 XBig12= 4.45D-06 5.68D-04. 3 vectors produced by pass 4 Test12= 3.01D-13 3.33D-08 XBig12= 3.15D-08 5.27D-05. 3 vectors produced by pass 5 Test12= 3.01D-13 3.33D-08 XBig12= 1.80D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 3.01D-13 3.33D-08 XBig12= 3.21D-13 1.26D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 127.7695 Anisotropy = 58.1492 XX= 165.1798 YX= -9.4496 ZX= 10.0953 XY= -2.6436 YY= 110.7003 ZY= -3.5657 XZ= 1.9715 YZ= -3.6540 ZZ= 107.4284 Eigenvalues: 105.0385 111.7344 166.5357 2 C Isotropic = 175.7101 Anisotropy = 19.0176 XX= 181.2742 YX= 2.5207 ZX= -1.9495 XY= 6.9010 YY= 174.6006 ZY= -9.4857 XZ= -6.6655 YZ= -9.7063 ZZ= 171.2556 Eigenvalues: 163.1830 175.5588 188.3885 3 H Isotropic = 31.2326 Anisotropy = 9.3668 XX= 37.4273 YX= 0.1684 ZX= -0.1902 XY= 0.5852 YY= 28.3653 ZY= -0.7219 XZ= -0.8919 YZ= -0.7277 ZZ= 27.9052 Eigenvalues: 27.3702 28.8505 37.4772 4 H Isotropic = 30.9556 Anisotropy = 7.3868 XX= 29.0810 YX= 0.9560 ZX= -0.6216 XY= 0.4971 YY= 28.0348 ZY= -0.8756 XZ= -0.8531 YZ= -0.2012 ZZ= 35.7512 Eigenvalues: 27.6599 29.3268 35.8802 5 H Isotropic = 30.7720 Anisotropy = 7.3368 XX= 29.2985 YX= 0.4462 ZX= -1.3129 XY= -0.1323 YY= 35.5999 ZY= 1.1822 XZ= -1.4528 YZ= 0.2610 ZZ= 27.4177 Eigenvalues: 26.6293 30.0235 35.6632 6 O Isotropic = 127.0589 Anisotropy = 145.0884 XX= 86.8218 YX= 44.4340 ZX= -33.7027 XY= 162.7168 YY= 142.0658 ZY= 38.8509 XZ= -120.9714 YZ= 58.6885 ZZ= 152.2890 Eigenvalues: -36.6767 194.0689 223.7845 7 C Isotropic = 31.5098 Anisotropy = 82.0233 XX= -47.4412 YX= -5.6239 ZX= 22.2595 XY= -25.1036 YY= 78.5675 ZY= 10.5058 XZ= 40.7707 YZ= 15.7103 ZZ= 63.4030 Eigenvalues: -58.2084 66.5457 86.1920 8 C Isotropic = 64.4922 Anisotropy = 152.0885 XX= 11.2272 YX= 27.4987 ZX= -30.2913 XY= 2.7423 YY= 29.7778 ZY= -7.0852 XZ= -51.8958 YZ= -21.5272 ZZ= 152.4718 Eigenvalues: -3.6107 31.2029 165.8846 9 C Isotropic = 44.4835 Anisotropy = 107.4716 XX= 17.1883 YX= -24.3415 ZX= -27.0854 XY= -13.7743 YY= 5.0663 ZY= -14.2376 XZ= 6.9531 YZ= -30.6308 ZZ= 111.1957 Eigenvalues: -13.5306 30.8498 116.1312 10 C Isotropic = 70.2230 Anisotropy = 160.5748 XX= 44.0440 YX= 10.5249 ZX= -33.0962 XY= 28.9081 YY= -3.9999 ZY= -0.5761 XZ= -25.8413 YZ= -0.3244 ZZ= 170.6249 Eigenvalues: -11.5872 44.9833 177.2729 11 C Isotropic = 66.0212 Anisotropy = 168.2550 XX= -14.9272 YX= 10.7397 ZX= -44.9646 XY= 14.2721 YY= 45.1404 ZY= 1.0551 XZ= -44.3688 YZ= 2.4640 ZZ= 167.8505 Eigenvalues: -27.4396 47.3121 178.1912 12 C Isotropic = 64.1636 Anisotropy = 174.6364 XX= 20.5020 YX= -37.6892 ZX= -38.2298 XY= -37.8923 YY= 0.9481 ZY= -11.2900 XZ= -39.7634 YZ= -12.8304 ZZ= 171.0406 Eigenvalues: -33.9357 45.8386 180.5878 13 C Isotropic = 63.8626 Anisotropy = 166.1315 XX= 46.6566 YX= 23.8652 ZX= -27.5237 XY= 17.9081 YY= -21.9452 ZY= -1.3743 XZ= -34.8738 YZ= 1.3951 ZZ= 166.8765 Eigenvalues: -28.1911 45.1620 174.6170 14 H Isotropic = 24.5686 Anisotropy = 7.1395 XX= 27.9854 YX= 1.9479 ZX= 1.7000 XY= 2.2288 YY= 24.3090 ZY= -0.0053 XZ= 2.0095 YZ= 0.3968 ZZ= 21.4114 Eigenvalues: 20.8835 23.4940 29.3283 15 H Isotropic = 24.7258 Anisotropy = 4.7129 XX= 26.6547 YX= -1.3675 ZX= 1.1898 XY= -1.3803 YY= 25.8173 ZY= -0.3938 XZ= 0.8342 YZ= -0.5563 ZZ= 21.7053 Eigenvalues: 21.4961 24.8135 27.8677 16 H Isotropic = 24.8096 Anisotropy = 4.3207 XX= 25.2070 YX= 0.5199 ZX= 0.9920 XY= 0.6108 YY= 27.5273 ZY= 0.1506 XZ= 0.9913 YZ= 0.2712 ZZ= 21.6945 Eigenvalues: 21.4333 25.3055 27.6901 17 H Isotropic = 24.4360 Anisotropy = 5.1605 XX= 27.3062 YX= 1.0487 ZX= 1.7576 XY= 0.9614 YY= 24.7646 ZY= -0.2510 XZ= 0.9667 YZ= -0.2929 ZZ= 21.2370 Eigenvalues: 20.8849 24.5467 27.8763 18 N Isotropic = -116.2075 Anisotropy = 271.4459 XX= -82.3332 YX= -82.2127 ZX= -111.1739 XY= -77.9158 YY= -198.2300 ZY= 18.6540 XZ= -126.2323 YZ= 32.3714 ZZ= -68.0592 Eigenvalues: -247.7668 -165.6121 64.7565 19 O Isotropic = -310.9129 Anisotropy = 722.3858 XX= -227.7465 YX= 25.6118 ZX= -373.8607 XY= -148.4142 YY= -403.5595 ZY= 65.5648 XZ= -404.4850 YZ= 270.3110 ZZ= -301.4327 Eigenvalues: -683.1488 -420.2674 170.6777 20 O Isotropic = -289.5205 Anisotropy = 706.5426 XX= -164.9895 YX= -134.7484 ZX= -274.3226 XY= 43.6149 YY= -499.4688 ZY= 261.7083 XZ= -368.3102 YZ= 140.2355 ZZ= -204.1032 Eigenvalues: -637.9535 -412.1158 181.5079 21 O Isotropic = -69.5762 Anisotropy = 571.0531 XX= -190.5206 YX= 41.0157 ZX= 21.8634 XY= 16.2589 YY= -43.7523 ZY= 301.4759 XZ= 36.1716 YZ= 328.5731 ZZ= 25.5444 Eigenvalues: -326.0572 -193.7972 311.1259 22 H Isotropic = 27.9484 Anisotropy = 5.3277 XX= 29.9712 YX= 0.7975 ZX= 2.8842 XY= 1.4608 YY= 24.7754 ZY= -1.1567 XZ= 0.9202 YZ= -0.7424 ZZ= 29.0986 Eigenvalues: 24.1539 28.1911 31.5002 23 H Isotropic = 28.0431 Anisotropy = 6.1580 XX= 29.8957 YX= -2.5129 ZX= -1.4840 XY= -0.9469 YY= 30.5303 ZY= -0.1186 XZ= -2.4008 YZ= -0.0637 ZZ= 23.7034 Eigenvalues: 23.0992 28.8817 32.1484 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19742 -19.18759 -19.18657 -19.14438 -14.57689 Alpha occ. eigenvalues -- -10.32891 -10.26643 -10.24710 -10.23926 -10.22848 Alpha occ. eigenvalues -- -10.22566 -10.22512 -10.22438 -10.18661 -1.22991 Alpha occ. eigenvalues -- -1.10948 -1.05725 -1.02245 -0.90116 -0.81576 Alpha occ. eigenvalues -- -0.79866 -0.77217 -0.71381 -0.67203 -0.63184 Alpha occ. eigenvalues -- -0.61306 -0.58154 -0.56148 -0.53894 -0.52860 Alpha occ. eigenvalues -- -0.51693 -0.49703 -0.49389 -0.47756 -0.46890 Alpha occ. eigenvalues -- -0.46258 -0.42595 -0.41680 -0.40392 -0.39428 Alpha occ. eigenvalues -- -0.39229 -0.38460 -0.36365 -0.35580 -0.31833 Alpha occ. eigenvalues -- -0.31138 -0.30769 -0.30006 -0.29357 -0.27970 Alpha occ. eigenvalues -- -0.27293 Alpha virt. eigenvalues -- -0.09100 -0.04717 -0.01796 0.02681 0.07255 Alpha virt. eigenvalues -- 0.10193 0.11963 0.12812 0.13616 0.14194 Alpha virt. eigenvalues -- 0.14958 0.15619 0.16494 0.17243 0.17893 Alpha virt. eigenvalues -- 0.19361 0.22288 0.23589 0.25720 0.27578 Alpha virt. eigenvalues -- 0.28307 0.28899 0.31070 0.34564 0.36878 Alpha virt. eigenvalues -- 0.40506 0.46581 0.48683 0.49289 0.51122 Alpha virt. eigenvalues -- 0.51909 0.52318 0.52729 0.53703 0.55384 Alpha virt. eigenvalues -- 0.56175 0.56372 0.56602 0.58139 0.58183 Alpha virt. eigenvalues -- 0.58843 0.61503 0.62711 0.63848 0.64790 Alpha virt. eigenvalues -- 0.66547 0.68262 0.70301 0.72324 0.73612 Alpha virt. eigenvalues -- 0.74675 0.77147 0.80223 0.81030 0.81502 Alpha virt. eigenvalues -- 0.81805 0.82656 0.85249 0.85892 0.86666 Alpha virt. eigenvalues -- 0.88136 0.88331 0.89125 0.90216 0.91977 Alpha virt. eigenvalues -- 0.93067 0.93725 0.95111 0.97004 0.98450 Alpha virt. eigenvalues -- 1.01509 1.03237 1.04005 1.05137 1.06970 Alpha virt. eigenvalues -- 1.08579 1.09047 1.12953 1.15422 1.16655 Alpha virt. eigenvalues -- 1.18361 1.20179 1.22673 1.23398 1.25674 Alpha virt. eigenvalues -- 1.34638 1.35431 1.36073 1.38256 1.41093 Alpha virt. eigenvalues -- 1.41615 1.42305 1.44946 1.45548 1.46493 Alpha virt. eigenvalues -- 1.47270 1.52715 1.53332 1.60475 1.62537 Alpha virt. eigenvalues -- 1.67357 1.68321 1.71276 1.74054 1.75154 Alpha virt. eigenvalues -- 1.76887 1.77902 1.79693 1.81245 1.84046 Alpha virt. eigenvalues -- 1.85548 1.87466 1.88830 1.89518 1.90242 Alpha virt. eigenvalues -- 1.91600 1.94896 1.96400 1.99715 2.00058 Alpha virt. eigenvalues -- 2.02416 2.02992 2.05309 2.07166 2.08417 Alpha virt. eigenvalues -- 2.10765 2.12661 2.13751 2.14848 2.17248 Alpha virt. eigenvalues -- 2.19797 2.24791 2.25965 2.27772 2.29611 Alpha virt. eigenvalues -- 2.30895 2.31877 2.36657 2.41107 2.42725 Alpha virt. eigenvalues -- 2.49273 2.53608 2.53910 2.58242 2.61161 Alpha virt. eigenvalues -- 2.61758 2.63160 2.64344 2.66643 2.68643 Alpha virt. eigenvalues -- 2.71734 2.75804 2.80437 2.83475 2.86015 Alpha virt. eigenvalues -- 2.87875 2.90186 2.95109 3.03288 3.05201 Alpha virt. eigenvalues -- 3.13475 3.23071 3.40871 3.72456 3.85460 Alpha virt. eigenvalues -- 3.87044 4.05141 4.05808 4.09633 4.10277 Alpha virt. eigenvalues -- 4.18296 4.23426 4.33420 4.36302 4.41244 Alpha virt. eigenvalues -- 4.48225 4.71836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.814938 0.371361 -0.029842 -0.029864 -0.029183 0.189101 2 C 0.371361 5.093281 0.365653 0.373654 0.375075 -0.042740 3 H -0.029842 0.365653 0.560827 -0.027281 -0.025913 0.002830 4 H -0.029864 0.373654 -0.027281 0.551588 -0.029624 0.000629 5 H -0.029183 0.375075 -0.025913 -0.029624 0.533917 0.000712 6 O 0.189101 -0.042740 0.002830 0.000629 0.000712 8.290093 7 C -0.012834 0.004565 -0.000044 0.000011 -0.000163 0.249280 8 C 0.006826 -0.000160 0.000005 -0.000021 -0.000022 -0.090748 9 C -0.000170 -0.000025 0.000000 0.000005 0.000015 0.005764 10 C 0.000007 0.000000 0.000000 0.000000 -0.000000 0.000170 11 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000012 12 C 0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000049 13 C -0.000085 -0.000003 -0.000000 -0.000001 0.000001 0.000509 14 H -0.000026 -0.000000 -0.000000 0.000000 0.000000 0.000300 15 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000003 18 N -0.000120 -0.000007 0.000000 0.000000 0.000115 -0.000623 19 O 0.000950 -0.000322 0.000000 0.000002 0.000516 -0.005860 20 O -0.000004 0.000006 -0.000000 -0.000000 -0.000021 -0.000259 21 O 0.003036 0.000894 0.000014 -0.000010 -0.000009 -0.076295 22 H 0.376332 -0.037009 -0.000455 0.004827 -0.005446 -0.034276 23 H 0.375982 -0.039366 0.000005 -0.005536 0.004834 -0.033678 7 8 9 10 11 12 1 C -0.012834 0.006826 -0.000170 0.000007 0.000000 0.000001 2 C 0.004565 -0.000160 -0.000025 0.000000 0.000000 -0.000000 3 H -0.000044 0.000005 0.000000 0.000000 -0.000000 0.000000 4 H 0.000011 -0.000021 0.000005 0.000000 0.000000 0.000000 5 H -0.000163 -0.000022 0.000015 -0.000000 -0.000000 0.000000 6 O 0.249280 -0.090748 0.005764 0.000170 -0.000012 -0.000049 7 C 4.427383 0.316462 -0.041062 0.005978 -0.000102 0.006136 8 C 0.316462 4.974537 0.454157 -0.042711 -0.036806 -0.027156 9 C -0.041062 0.454157 4.967127 0.471750 -0.015751 -0.047342 10 C 0.005978 -0.042711 0.471750 5.011948 0.497657 -0.026259 11 C -0.000102 -0.036806 -0.015751 0.497657 4.884945 0.531943 12 C 0.006136 -0.027156 -0.047342 -0.026259 0.531943 4.888714 13 C -0.043309 0.503942 -0.004462 -0.051032 -0.023693 0.501441 14 H -0.006089 -0.042481 0.005156 0.000432 0.004323 -0.039113 15 H -0.000144 0.003963 0.000835 0.004271 -0.041136 0.361876 16 H 0.000008 0.000807 0.003671 -0.037948 0.362306 -0.040005 17 H -0.000078 0.004847 -0.033772 0.352419 -0.035574 0.004141 18 N -0.014922 -0.046096 0.162018 -0.052844 0.004538 -0.000187 19 O 0.010101 -0.001776 -0.081432 0.003903 -0.000058 -0.000009 20 O 0.000074 0.004156 -0.091178 0.004104 0.000835 -0.000010 21 O 0.529303 -0.072640 0.002166 -0.000068 -0.000001 0.000427 22 H -0.002599 0.000093 0.000037 0.000000 -0.000000 -0.000000 23 H -0.004954 -0.000385 0.000000 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000085 -0.000026 -0.000000 0.000000 -0.000000 -0.000120 2 C -0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000007 3 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4 H -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 5 H 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000115 6 O 0.000509 0.000300 0.000001 -0.000000 0.000003 -0.000623 7 C -0.043309 -0.006089 -0.000144 0.000008 -0.000078 -0.014922 8 C 0.503942 -0.042481 0.003963 0.000807 0.004847 -0.046096 9 C -0.004462 0.005156 0.000835 0.003671 -0.033772 0.162018 10 C -0.051032 0.000432 0.004271 -0.037948 0.352419 -0.052844 11 C -0.023693 0.004323 -0.041136 0.362306 -0.035574 0.004538 12 C 0.501441 -0.039113 0.361876 -0.040005 0.004141 -0.000187 13 C 4.954827 0.358845 -0.037942 0.004214 0.000355 0.005250 14 H 0.358845 0.542877 -0.004679 -0.000154 0.000014 -0.000053 15 H -0.037942 -0.004679 0.564098 -0.004908 -0.000142 0.000004 16 H 0.004214 -0.000154 -0.004908 0.561785 -0.004781 -0.000081 17 H 0.000355 0.000014 -0.000142 -0.004781 0.525848 -0.010545 18 N 0.005250 -0.000053 0.000004 -0.000081 -0.010545 6.025304 19 O 0.000337 0.000004 -0.000000 0.000001 0.000183 0.286190 20 O -0.000073 0.000001 -0.000000 0.000001 0.013526 0.284076 21 O 0.002645 0.008127 0.000001 -0.000000 0.000000 0.000054 22 H -0.000035 -0.000003 0.000000 -0.000000 0.000000 -0.000033 23 H 0.000063 0.000003 0.000000 -0.000000 -0.000000 0.000001 19 20 21 22 23 1 C 0.000950 -0.000004 0.003036 0.376332 0.375982 2 C -0.000322 0.000006 0.000894 -0.037009 -0.039366 3 H 0.000000 -0.000000 0.000014 -0.000455 0.000005 4 H 0.000002 -0.000000 -0.000010 0.004827 -0.005536 5 H 0.000516 -0.000021 -0.000009 -0.005446 0.004834 6 O -0.005860 -0.000259 -0.076295 -0.034276 -0.033678 7 C 0.010101 0.000074 0.529303 -0.002599 -0.004954 8 C -0.001776 0.004156 -0.072640 0.000093 -0.000385 9 C -0.081432 -0.091178 0.002166 0.000037 0.000000 10 C 0.003903 0.004104 -0.000068 0.000000 0.000000 11 C -0.000058 0.000835 -0.000001 -0.000000 -0.000000 12 C -0.000009 -0.000010 0.000427 -0.000000 0.000000 13 C 0.000337 -0.000073 0.002645 -0.000035 0.000063 14 H 0.000004 0.000001 0.008127 -0.000003 0.000003 15 H -0.000000 -0.000000 0.000001 0.000000 0.000000 16 H 0.000001 0.000001 -0.000000 -0.000000 -0.000000 17 H 0.000183 0.013526 0.000000 0.000000 -0.000000 18 N 0.286190 0.284076 0.000054 -0.000033 0.000001 19 O 8.262428 -0.089709 -0.000923 0.000617 0.000009 20 O -0.089709 8.253191 -0.000001 -0.000000 -0.000000 21 O -0.000923 -0.000001 8.068284 0.005327 0.005528 22 H 0.000617 -0.000000 0.005327 0.565261 -0.044462 23 H 0.000009 -0.000000 0.005528 -0.044462 0.581133 Mulliken charges: 1 1 C -0.036408 2 C -0.464857 3 H 0.154201 4 H 0.161620 5 H 0.175197 6 O -0.454852 7 C 0.576997 8 C 0.091208 9 C 0.242492 10 C -0.141779 11 C -0.133416 12 C -0.114548 13 C -0.171794 14 H 0.172517 15 H 0.153902 16 H 0.155084 17 H 0.183556 18 N 0.357960 19 O -0.385152 20 O -0.378714 21 O -0.475860 22 H 0.171825 23 H 0.160821 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.296238 2 C 0.026161 6 O -0.454852 7 C 0.576997 8 C 0.091208 9 C 0.242492 10 C 0.041777 11 C 0.021668 12 C 0.039354 13 C 0.000722 18 N 0.357960 19 O -0.385152 20 O -0.378714 21 O -0.475860 Electronic spatial extent (au): = 2765.2390 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0408 Y= -1.7357 Z= -2.1769 Tot= 3.4520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5544 YY= -86.0868 ZZ= -83.4612 XY= 2.0041 XZ= -1.3396 YZ= 3.5081 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.8131 YY= -9.7193 ZZ= -7.0937 XY= 2.0041 XZ= -1.3396 YZ= 3.5081 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.5114 YYY= -12.6150 ZZZ= 4.0623 XYY= -12.1726 XXY= -1.0156 XXZ= -11.0559 XZZ= 6.4087 YZZ= 6.9611 YYZ= -8.0736 XYZ= 0.1875 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2017.0653 YYYY= -1049.2299 ZZZZ= -262.4741 XXXY= -13.8622 XXXZ= 36.1124 YYYX= 22.8338 YYYZ= 25.4586 ZZZX= -5.7294 ZZZY= 1.4080 XXYY= -517.8905 XXZZ= -439.0600 YYZZ= -224.0684 XXYZ= 11.1191 YYXZ= -9.5264 ZZXY= -5.8696 N-N= 8.920016730948D+02 E-N=-3.426903746744D+03 KE= 6.975964567167D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C9H9N1O4\BESSELMAN\24-Dec-2020 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C9H9O4N ethyl ortho nitro benzoate isomer 2\\0,1\C\C,1,1.516129691\H,2,1.095405973,1,109.6959346 \H,2,1.094741967,1,111.0475283,3,119.7352998,0\H,2,1.094265158,1,110.6 881028,3,-119.6658852,0\O,1,1.45019974,2,107.2886172,3,179.8230516,0\C ,6,1.340974315,1,116.0159143,2,-175.4354664,0\C,7,1.503341657,6,111.72 5857,1,176.8597431,0\C,8,1.401825383,7,125.1460873,6,-45.30954784,0\C, 9,1.39238036,8,121.9061659,7,175.4683805,0\C,10,1.393677878,9,119.2885 488,8,1.39204352,0\C,11,1.395582122,10,119.8840355,9,0.13999566,0\C,8, 1.398302499,9,117.7694144,10,-2.12300027,0\H,13,1.085058161,8,118.1970 259,9,-179.0913487,0\H,12,1.085970726,13,119.712709,8,179.8659787,0\H, 11,1.085731291,10,119.6639888,9,179.3618572,0\H,10,1.083537626,11,121. 6875292,12,-178.7198099,0\N,9,1.473664281,10,116.8580597,11,-174.53279 28,0\O,18,1.229114558,9,117.5267709,10,144.0922359,0\O,18,1.229938945, 9,117.3200076,10,-33.56149909,0\O,7,1.212123127,8,123.1189722,9,139.18 18437,0\H,1,1.093952878,2,112.2165161,3,60.99082069,0\H,1,1.094657664, 2,112.411787,3,-60.93902302,0\\Version=ES64L-G16RevC.01\State=1-A\HF=- 703.9353371\RMSD=4.891e-09\Dipole=-0.7161887,1.0911641,-0.3754292\Quad rupole=5.522986,-3.5215702,-2.0014158,-0.3978622,10.2162521,0.4137017\ PG=C01 [X(C9H9N1O4)]\\@ The archive entry for this job was punched. KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 7 minutes 51.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 44.1 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 10:55:04 2020.