Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556278/Gau-8527.inp" -scrdir="/scratch/webmo-13362/556278/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8528. 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). 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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 meta nitrobenzoate -------------------------------- 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 N 10 B16 11 A15 12 D14 0 O 17 B17 10 A16 11 D15 0 O 17 B18 10 A17 11 D16 0 H 9 B19 10 A18 11 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 1.51642 B2 1.09529 B3 1.09473 B4 1.09473 B5 1.44842 B6 1.34803 B7 1.49559 B8 1.39812 B9 1.38952 B10 1.39478 B11 1.39336 B12 1.40201 B13 1.08398 B14 1.08564 B15 1.08304 B16 1.47485 B17 1.22911 B18 1.23086 B19 1.08267 B20 1.21417 B21 1.09451 B22 1.09451 A1 109.69068 A2 111.01131 A3 111.01131 A4 107.51051 A5 115.82963 A6 112.24156 A7 117.47942 A8 118.67032 A9 122.25387 A10 118.56739 A11 119.94737 A12 119.34212 A13 119.99864 A14 119.47021 A15 118.79693 A16 117.68609 A17 117.48743 A18 120.94474 A19 123.93883 A20 112.22504 A21 112.22504 D1 119.63512 D2 -119.63512 D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 0. D11 180. D12 180. D13 180. D14 180. D15 180. D16 0. D17 180. D18 0. D19 60.66841 D20 -60.66841 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 1.516420 3 1 0 1.031242 0.000000 1.885469 4 1 0 -0.505324 0.888263 1.908938 5 1 0 -0.505324 -0.888263 1.908938 6 8 0 -1.381298 0.000000 -0.435800 7 6 0 -1.576340 0.000000 -1.769645 8 6 0 -3.027989 0.000000 -2.129495 9 6 0 -3.355725 0.000000 -3.488660 10 6 0 -4.697187 0.000000 -3.850950 11 6 0 -5.723339 0.000000 -2.906271 12 6 0 -5.384710 0.000000 -1.554681 13 6 0 -4.044901 0.000000 -1.164335 14 1 0 -3.779686 0.000000 -0.113304 15 1 0 -6.168832 0.000000 -0.803834 16 1 0 -6.753970 0.000000 -3.239096 17 7 0 -5.049884 0.000000 -5.283007 18 8 0 -4.129646 0.000000 -6.097793 19 8 0 -6.245972 0.000000 -5.573511 20 1 0 -2.576158 0.000000 -4.239954 21 8 0 -0.676005 0.000000 -2.584265 22 1 0 0.496328 -0.883305 -0.413995 23 1 0 0.496328 0.883305 -0.413995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516420 0.000000 3 H 2.149059 1.095289 0.000000 4 H 2.165273 1.094730 1.774992 0.000000 5 H 2.165273 1.094730 1.774992 1.776526 0.000000 6 O 1.448415 2.391475 3.347931 2.655963 2.655963 7 C 2.369913 3.644595 4.489916 3.932945 3.932945 8 C 3.701819 4.739347 5.709404 4.843737 4.843737 9 C 4.840624 6.025921 6.937345 6.168296 6.168296 10 C 6.073992 7.132477 8.106874 7.178930 7.178930 11 C 6.418957 7.233035 8.281614 7.155622 7.155622 12 C 5.604653 6.198933 7.280047 6.049304 6.049304 13 C 4.209145 4.852594 5.921869 4.771019 4.771019 14 H 3.781384 4.116070 5.209619 3.949674 3.949674 15 H 6.220983 6.590756 7.685923 6.342197 6.342197 16 H 7.490517 8.260208 9.320445 8.144743 8.144743 17 N 7.308317 8.469565 9.400380 8.553719 8.553719 18 O 7.364581 8.661999 9.506169 8.833599 8.833599 19 O 8.371152 9.448772 10.420855 9.472650 9.472650 20 H 4.961230 6.306539 7.108738 6.548759 6.548759 21 O 2.671219 4.156033 4.784686 4.583342 4.583342 22 H 1.094514 2.180154 2.520694 3.088330 2.529694 23 H 1.094514 2.180154 2.520694 2.529694 3.088330 6 7 8 9 10 6 O 0.000000 7 C 1.348029 0.000000 8 C 2.362243 1.495586 0.000000 9 C 3.635700 2.474112 1.398121 0.000000 10 C 4.760080 3.751202 2.397838 1.389523 0.000000 11 C 4.995652 4.299944 2.805048 2.438190 1.394778 12 C 4.156826 3.814433 2.425809 2.803044 2.396985 13 C 2.761438 2.541691 1.402015 2.424346 2.764666 14 H 2.419973 2.756483 2.151761 3.401878 3.848610 15 H 4.801659 4.692949 3.409146 3.888684 3.383881 16 H 6.060038 5.382113 3.887692 3.407396 2.145861 17 N 6.078975 4.940569 3.746024 2.467763 1.474850 18 O 6.293773 5.025161 4.118378 2.721493 2.317414 19 O 7.075388 6.022861 4.713455 3.563724 2.316452 20 H 3.987390 2.664970 2.158284 1.082667 2.156407 21 O 2.261270 1.214170 2.395546 2.828220 4.215969 22 H 2.075135 2.629442 4.017957 5.007206 6.290110 23 H 2.075135 2.629442 4.017957 5.007206 6.290110 11 12 13 14 15 11 C 0.000000 12 C 1.393364 0.000000 13 C 2.418986 1.395514 0.000000 14 H 3.402712 2.157237 1.083976 0.000000 15 H 2.149117 1.085642 2.154308 2.486935 0.000000 16 H 1.083039 2.170743 3.412285 4.314735 2.504573 17 N 2.470307 3.743330 4.239511 5.323460 4.616821 18 O 3.567306 4.713285 4.934186 5.994712 5.673119 19 O 2.717962 4.110081 4.928037 5.991362 4.770300 20 H 3.418108 3.885700 3.408319 4.298572 4.971341 21 O 5.057595 4.819953 3.655908 3.967176 5.774174 22 H 6.758396 6.055411 4.686790 4.376636 6.734728 23 H 6.758396 6.055411 4.686790 4.376636 6.734728 16 17 18 19 20 16 H 0.000000 17 N 2.661105 0.000000 18 O 3.880621 1.229111 0.000000 19 O 2.389049 1.230861 2.180299 0.000000 20 H 4.296025 2.684638 2.421754 3.904601 0.000000 21 O 6.113138 5.139457 4.926714 6.321401 2.520295 22 H 7.831235 7.432898 7.381425 8.535774 4.985816 23 H 7.831235 7.432898 7.381425 8.535774 4.985816 21 22 23 21 O 0.000000 22 H 2.620051 0.000000 23 H 2.620051 1.766610 0.000000 Stoichiometry C9H9NO4 Framework group CS[SG(C9H5NO4),X(H4)] Deg. of freedom 41 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 -2.189892 3.325056 0.000000 2 6 0 -1.705870 4.762155 0.000000 3 1 0 -2.565374 5.441059 0.000000 4 1 0 -1.101692 4.972848 0.888263 5 1 0 -1.101692 4.972848 -0.888263 6 8 0 -1.019949 2.471159 0.000000 7 6 0 -1.260856 1.144831 0.000000 8 6 0 -0.000000 0.340456 0.000000 9 6 0 -0.123235 -1.052223 0.000000 10 6 0 1.032419 -1.823739 -0.000000 11 6 0 2.306424 -1.256009 -0.000000 12 6 0 2.416919 0.132967 -0.000000 13 6 0 1.271786 0.930545 -0.000000 14 1 0 1.355920 2.011251 -0.000000 15 1 0 3.399685 0.594257 -0.000000 16 1 0 3.176911 -1.900389 -0.000000 17 7 0 0.909573 -3.293464 -0.000000 18 8 0 -0.222598 -3.771902 -0.000000 19 8 0 1.950370 -3.950548 -0.000000 20 1 0 -1.101828 -1.515390 0.000000 21 8 0 -2.374112 0.660197 0.000000 22 1 0 -2.792400 3.091138 -0.883305 23 1 0 -2.792400 3.091138 0.883305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8164532 0.3196267 0.2727281 Standard basis: 6-31G(d) (6D, 7F) There are 168 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 60 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 845.7749096388 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 4.32D-04 NBF= 168 60 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 168 60 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") (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 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) = -703.947100899 A.U. after 16 cycles NFock= 16 Conv=0.44D-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= 4.43D+01 1.91D+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= 1.77D-01 2.27D-01. 3 vectors produced by pass 2 Test12= 3.01D-13 3.33D-08 XBig12= 8.74D-04 1.11D-02. 3 vectors produced by pass 3 Test12= 3.01D-13 3.33D-08 XBig12= 3.43D-06 7.68D-04. 3 vectors produced by pass 4 Test12= 3.01D-13 3.33D-08 XBig12= 2.89D-08 8.65D-05. 3 vectors produced by pass 5 Test12= 3.01D-13 3.33D-08 XBig12= 1.74D-10 3.01D-06. 2 vectors produced by pass 6 Test12= 3.01D-13 3.33D-08 XBig12= 2.13D-13 1.04D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 128.5979 Anisotropy = 56.1533 XX= 144.5003 YX= -21.1756 ZX= 0.0000 XY= -30.6563 YY= 134.8425 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 106.4508 Eigenvalues: 106.4508 113.3094 166.0334 2 C Isotropic = 175.3540 Anisotropy = 19.3090 XX= 175.1947 YX= 5.1322 ZX= -0.0000 XY= -1.1688 YY= 187.9253 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 162.9420 Eigenvalues: 162.9420 174.8934 188.2266 3 H Isotropic = 31.0447 Anisotropy = 9.2189 XX= 31.9342 YX= -3.7325 ZX= -0.0000 XY= -4.2940 YY= 34.1266 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 27.0734 Eigenvalues: 27.0734 28.8701 37.1906 4 H Isotropic = 30.6950 Anisotropy = 7.4859 XX= 29.6954 YX= 1.2690 ZX= 3.5041 XY= 1.9309 YY= 30.9227 ZY= 2.5722 XZ= 2.8488 YZ= 2.3604 ZZ= 31.4670 Eigenvalues: 27.2636 29.1359 35.6856 5 H Isotropic = 30.6950 Anisotropy = 7.4859 XX= 29.6954 YX= 1.2690 ZX= -3.5041 XY= 1.9309 YY= 30.9227 ZY= -2.5722 XZ= -2.8488 YZ= -2.3604 ZZ= 31.4670 Eigenvalues: 27.2636 29.1359 35.6856 6 O Isotropic = 139.8471 Anisotropy = 143.5006 XX= -20.3924 YX= 90.5549 ZX= 0.0000 XY= -28.9715 YY= 231.8092 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 208.1245 Eigenvalues: -24.0973 208.1245 235.5142 7 C Isotropic = 34.0528 Anisotropy = 71.7698 XX= 51.6248 YX= 29.3427 ZX= 0.0000 XY= 60.0620 YY= -31.3659 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 81.8993 Eigenvalues: -50.8637 71.1226 81.8993 8 C Isotropic = 63.6245 Anisotropy = 145.9560 XX= 2.7547 YX= 32.3279 ZX= 0.0000 XY= 29.1772 YY= 27.1904 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 160.9285 Eigenvalues: -18.1182 48.0632 160.9285 9 C Isotropic = 67.9149 Anisotropy = 176.6393 XX= -5.8555 YX= -10.9097 ZX= 0.0000 XY= -26.6285 YY= 23.9258 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 185.6744 Eigenvalues: -14.9234 32.9937 185.6744 10 C Isotropic = 47.6954 Anisotropy = 100.4667 XX= 48.3395 YX= -7.6215 ZX= 0.0000 XY= -6.7406 YY= -19.9266 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 114.6732 Eigenvalues: -20.6738 49.0868 114.6732 11 C Isotropic = 67.9362 Anisotropy = 173.4136 XX= -2.2533 YX= 13.5418 ZX= 0.0000 XY= 34.2432 YY= 22.5166 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 183.5453 Eigenvalues: -16.7800 37.0434 183.5453 12 C Isotropic = 67.5682 Anisotropy = 164.2100 XX= -10.8699 YX= -30.8974 ZX= 0.0000 XY= -27.4812 YY= 36.5330 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 177.0415 Eigenvalues: -24.7687 50.4318 177.0415 13 C Isotropic = 61.2609 Anisotropy = 179.8198 XX= 34.9078 YX= 0.1997 ZX= 0.0000 XY= -12.6213 YY= -32.2660 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 181.1407 Eigenvalues: -32.8354 35.4772 181.1407 14 H Isotropic = 24.0284 Anisotropy = 8.8125 XX= 29.4599 YX= -1.2573 ZX= 0.0000 XY= -2.1617 YY= 23.3141 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.3112 Eigenvalues: 19.3112 22.8706 29.9034 15 H Isotropic = 24.8177 Anisotropy = 5.2014 XX= 25.9777 YX= -1.4194 ZX= 0.0000 XY= -1.2377 YY= 27.5204 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.9549 Eigenvalues: 20.9549 25.2128 28.2853 16 H Isotropic = 23.8893 Anisotropy = 5.1300 XX= 24.7773 YX= 0.7064 ZX= 0.0000 XY= 1.3402 YY= 26.8958 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 19.9949 Eigenvalues: 19.9949 24.3637 27.3094 17 N Isotropic = -109.5861 Anisotropy = 261.9610 XX= -149.1076 YX= -7.2570 ZX= 0.0000 XY= -7.9077 YY= -244.7052 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 65.0546 Eigenvalues: -245.3028 -148.5100 65.0546 18 O Isotropic = -272.5257 Anisotropy = 716.4757 XX= -607.5760 YX= 74.3940 ZX= -0.0000 XY= -154.4887 YY= -415.1258 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 205.1248 Eigenvalues: -615.5769 -407.1249 205.1248 19 O Isotropic = -267.1971 Anisotropy = 706.1100 XX= -578.9861 YX= -54.5482 ZX= -0.0000 XY= 173.3856 YY= -426.1482 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 203.5429 Eigenvalues: -599.3681 -405.7661 203.5429 20 H Isotropic = 23.1785 Anisotropy = 7.5404 XX= 23.7500 YX= -1.5529 ZX= 0.0000 XY= -1.7738 YY= 27.5844 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 18.2009 Eigenvalues: 18.2009 23.1290 28.2054 21 O Isotropic = -53.2274 Anisotropy = 581.3591 XX= -265.9001 YX= -71.7159 ZX= -0.0000 XY= -36.2523 YY= -228.1274 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 334.3454 Eigenvalues: -304.2062 -189.8213 334.3454 22 H Isotropic = 27.8758 Anisotropy = 5.9017 XX= 28.8884 YX= -0.2580 ZX= 4.1090 XY= -1.5329 YY= 28.8992 ZY= -0.1405 XZ= 3.8013 YZ= 0.0143 ZZ= 25.8399 Eigenvalues: 23.0894 28.7277 31.8103 23 H Isotropic = 27.8758 Anisotropy = 5.9017 XX= 28.8884 YX= -0.2580 ZX= -4.1090 XY= -1.5329 YY= 28.8992 ZY= 0.1405 XZ= -3.8013 YZ= -0.0143 ZZ= 25.8399 Eigenvalues: 23.0894 28.7277 31.8103 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 -- -19.20490 -19.18479 -19.18456 -19.14770 -14.57591 Alpha occ. eigenvalues -- -10.33037 -10.26137 -10.25567 -10.23203 -10.23119 Alpha occ. eigenvalues -- -10.22906 -10.22820 -10.22516 -10.19701 -1.22796 Alpha occ. eigenvalues -- -1.11436 -1.05529 -1.02603 -0.90097 -0.82160 Alpha occ. eigenvalues -- -0.79594 -0.77857 -0.71039 -0.68187 -0.63314 Alpha occ. eigenvalues -- -0.61593 -0.57964 -0.56649 -0.53527 -0.51907 Alpha occ. eigenvalues -- -0.51603 -0.50582 -0.50440 -0.48541 -0.46605 Alpha occ. eigenvalues -- -0.46205 -0.43982 -0.41883 -0.40944 -0.39804 Alpha occ. eigenvalues -- -0.39668 -0.38627 -0.37232 -0.36259 -0.31394 Alpha occ. eigenvalues -- -0.31279 -0.31080 -0.29464 -0.28995 -0.28728 Alpha occ. eigenvalues -- -0.28457 Alpha virt. eigenvalues -- -0.09372 -0.06286 -0.01167 0.04660 0.07673 Alpha virt. eigenvalues -- 0.09281 0.11488 0.13185 0.13745 0.14058 Alpha virt. eigenvalues -- 0.15286 0.15335 0.16228 0.17149 0.18483 Alpha virt. eigenvalues -- 0.19247 0.21520 0.23683 0.26472 0.26875 Alpha virt. eigenvalues -- 0.27369 0.27725 0.29316 0.34169 0.37346 Alpha virt. eigenvalues -- 0.42547 0.45739 0.47543 0.48211 0.50484 Alpha virt. eigenvalues -- 0.51756 0.52003 0.53089 0.53192 0.54628 Alpha virt. eigenvalues -- 0.55822 0.56216 0.56458 0.57657 0.59129 Alpha virt. eigenvalues -- 0.60193 0.61252 0.62906 0.64953 0.65157 Alpha virt. eigenvalues -- 0.67192 0.70401 0.70406 0.73354 0.75294 Alpha virt. eigenvalues -- 0.75637 0.77141 0.77450 0.80258 0.80322 Alpha virt. eigenvalues -- 0.80966 0.81889 0.83885 0.84034 0.87011 Alpha virt. eigenvalues -- 0.88207 0.89333 0.90507 0.91932 0.93198 Alpha virt. eigenvalues -- 0.94313 0.94411 0.96783 0.97386 0.98577 Alpha virt. eigenvalues -- 0.99004 0.99719 1.05117 1.05769 1.07348 Alpha virt. eigenvalues -- 1.09682 1.10131 1.13388 1.17536 1.21126 Alpha virt. eigenvalues -- 1.21315 1.25036 1.26962 1.27861 1.29025 Alpha virt. eigenvalues -- 1.31056 1.34447 1.36295 1.36970 1.38493 Alpha virt. eigenvalues -- 1.40737 1.42860 1.45099 1.45318 1.46965 Alpha virt. eigenvalues -- 1.47271 1.48402 1.53081 1.61251 1.65521 Alpha virt. eigenvalues -- 1.66903 1.70104 1.70248 1.73529 1.74318 Alpha virt. eigenvalues -- 1.75609 1.78422 1.78878 1.80353 1.82745 Alpha virt. eigenvalues -- 1.85962 1.86181 1.87174 1.88832 1.90856 Alpha virt. eigenvalues -- 1.91213 1.94364 1.94404 1.96254 1.99035 Alpha virt. eigenvalues -- 2.00987 2.03928 2.06136 2.08344 2.11172 Alpha virt. eigenvalues -- 2.12048 2.12289 2.13375 2.15077 2.15971 Alpha virt. eigenvalues -- 2.17872 2.21529 2.25405 2.26251 2.29442 Alpha virt. eigenvalues -- 2.30773 2.32129 2.35396 2.39916 2.45252 Alpha virt. eigenvalues -- 2.46887 2.51097 2.54366 2.56914 2.59065 Alpha virt. eigenvalues -- 2.61231 2.62330 2.65716 2.67464 2.71387 Alpha virt. eigenvalues -- 2.71469 2.77058 2.78020 2.84358 2.87636 Alpha virt. eigenvalues -- 2.90376 2.90489 2.95778 3.04522 3.11564 Alpha virt. eigenvalues -- 3.13995 3.21272 3.42388 3.72453 3.90358 Alpha virt. eigenvalues -- 3.95791 3.97985 4.06161 4.08796 4.10839 Alpha virt. eigenvalues -- 4.17147 4.27639 4.32196 4.38978 4.42813 Alpha virt. eigenvalues -- 4.52345 4.71629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815172 0.371788 -0.029769 -0.029658 -0.029658 0.193715 2 C 0.371788 5.092763 0.367289 0.373766 0.373766 -0.043500 3 H -0.029769 0.367289 0.554656 -0.026640 -0.026640 0.002795 4 H -0.029658 0.373766 -0.026640 0.549758 -0.030580 0.000828 5 H -0.029658 0.373766 -0.026640 -0.030580 0.549758 0.000828 6 O 0.193715 -0.043500 0.002795 0.000828 0.000828 8.287805 7 C -0.016433 0.004021 -0.000023 0.000004 0.000004 0.267061 8 C 0.007577 -0.000047 0.000003 -0.000026 -0.000026 -0.094169 9 C -0.000142 -0.000001 -0.000000 0.000000 0.000000 0.004632 10 C -0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000024 11 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 12 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000439 13 C -0.000409 -0.000072 0.000001 -0.000007 -0.000007 0.002692 14 H -0.000481 0.000070 -0.000001 0.000085 0.000085 0.012285 15 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000002 16 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 17 N -0.000000 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 -0.000015 -0.000000 -0.000000 0.000000 0.000000 0.000299 21 O 0.001192 0.000908 0.000016 -0.000010 -0.000010 -0.084159 22 H 0.375952 -0.038568 -0.000203 0.004889 -0.005574 -0.034446 23 H 0.375952 -0.038568 -0.000203 -0.005574 0.004889 -0.034446 7 8 9 10 11 12 1 C -0.016433 0.007577 -0.000142 -0.000001 0.000000 -0.000004 2 C 0.004021 -0.000047 -0.000001 -0.000000 0.000000 0.000000 3 H -0.000023 0.000003 -0.000000 0.000000 -0.000000 0.000000 4 H 0.000004 -0.000026 0.000000 0.000000 0.000000 0.000000 5 H 0.000004 -0.000026 0.000000 0.000000 0.000000 0.000000 6 O 0.267061 -0.094169 0.004632 -0.000024 -0.000000 0.000439 7 C 4.349453 0.328887 -0.031190 0.005736 0.000783 0.004583 8 C 0.328887 5.003604 0.440085 -0.019292 -0.033720 -0.011754 9 C -0.031190 0.440085 5.215116 0.432962 -0.094063 -0.042961 10 C 0.005736 -0.019292 0.432962 4.952980 0.497061 -0.013373 11 C 0.000783 -0.033720 -0.094063 0.497061 5.029579 0.489426 12 C 0.004583 -0.011754 -0.042961 -0.013373 0.489426 4.939125 13 C -0.042076 0.498230 -0.080245 -0.037386 -0.038486 0.493155 14 H -0.009716 -0.036418 0.005499 0.000274 0.004396 -0.043035 15 H -0.000127 0.003146 0.000832 0.003135 -0.038250 0.362850 16 H 0.000008 0.000121 0.005755 -0.028862 0.347884 -0.037069 17 N -0.000129 0.003277 -0.034327 0.164234 -0.041686 0.003598 18 O -0.000014 0.001497 0.002025 -0.096744 0.007163 -0.000040 19 O 0.000000 -0.000006 0.007208 -0.099471 0.001541 0.001163 20 H -0.007397 -0.037382 0.342292 -0.029639 0.005177 -0.000219 21 O 0.538099 -0.081827 0.002589 0.001203 0.000003 -0.000069 22 H -0.003672 -0.000064 -0.000002 -0.000000 -0.000000 0.000001 23 H -0.003672 -0.000064 -0.000002 -0.000000 -0.000000 0.000001 13 14 15 16 17 18 1 C -0.000409 -0.000481 -0.000000 -0.000000 -0.000000 -0.000000 2 C -0.000072 0.000070 -0.000000 -0.000000 0.000000 -0.000000 3 H 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 4 H -0.000007 0.000085 -0.000000 0.000000 0.000000 -0.000000 5 H -0.000007 0.000085 -0.000000 0.000000 0.000000 -0.000000 6 O 0.002692 0.012285 -0.000002 0.000000 0.000000 -0.000000 7 C -0.042076 -0.009716 -0.000127 0.000008 -0.000129 -0.000014 8 C 0.498230 -0.036418 0.003146 0.000121 0.003277 0.001497 9 C -0.080245 0.005499 0.000832 0.005755 -0.034327 0.002025 10 C -0.037386 0.000274 0.003135 -0.028862 0.164234 -0.096744 11 C -0.038486 0.004396 -0.038250 0.347884 -0.041686 0.007163 12 C 0.493155 -0.043035 0.362850 -0.037069 0.003598 -0.000040 13 C 5.006652 0.358055 -0.036482 0.003995 0.000457 -0.000000 14 H 0.358055 0.543184 -0.004542 -0.000118 0.000005 0.000000 15 H -0.036482 -0.004542 0.558991 -0.004435 -0.000072 0.000001 16 H 0.003995 -0.000118 -0.004435 0.517368 -0.011713 0.000176 17 N 0.000457 0.000005 -0.000072 -0.011713 5.950110 0.295558 18 O -0.000000 0.000000 0.000001 0.000176 0.295558 8.262529 19 O -0.000016 -0.000000 0.000002 0.018072 0.296966 -0.102545 20 H 0.005172 -0.000119 0.000015 -0.000115 -0.010000 0.016322 21 O 0.004177 0.000126 0.000000 -0.000000 -0.000002 0.000001 22 H 0.000047 0.000032 -0.000000 0.000000 0.000000 0.000000 23 H 0.000047 0.000032 -0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 -0.000015 0.001192 0.375952 0.375952 2 C -0.000000 -0.000000 0.000908 -0.038568 -0.038568 3 H 0.000000 -0.000000 0.000016 -0.000203 -0.000203 4 H -0.000000 0.000000 -0.000010 0.004889 -0.005574 5 H -0.000000 0.000000 -0.000010 -0.005574 0.004889 6 O -0.000000 0.000299 -0.084159 -0.034446 -0.034446 7 C 0.000000 -0.007397 0.538099 -0.003672 -0.003672 8 C -0.000006 -0.037382 -0.081827 -0.000064 -0.000064 9 C 0.007208 0.342292 0.002589 -0.000002 -0.000002 10 C -0.099471 -0.029639 0.001203 -0.000000 -0.000000 11 C 0.001541 0.005177 0.000003 -0.000000 -0.000000 12 C 0.001163 -0.000219 -0.000069 0.000001 0.000001 13 C -0.000016 0.005172 0.004177 0.000047 0.000047 14 H -0.000000 -0.000119 0.000126 0.000032 0.000032 15 H 0.000002 0.000015 0.000000 -0.000000 -0.000000 16 H 0.018072 -0.000115 -0.000000 0.000000 0.000000 17 N 0.296966 -0.010000 -0.000002 0.000000 0.000000 18 O -0.102545 0.016322 0.000001 0.000000 0.000000 19 O 8.270367 0.000156 -0.000000 0.000000 0.000000 20 H 0.000156 0.490655 0.013989 -0.000001 -0.000001 21 O -0.000000 0.013989 8.072971 0.006173 0.006173 22 H 0.000000 -0.000001 0.006173 0.573273 -0.044324 23 H 0.000000 -0.000001 0.006173 -0.044324 0.573273 Mulliken charges: 1 1 C -0.034778 2 C -0.463616 3 H 0.158719 4 H 0.163165 5 H 0.163165 6 O -0.482633 7 C 0.615812 8 C 0.028369 9 C -0.176059 10 C 0.267209 11 C -0.136808 12 C -0.145819 13 C -0.137495 14 H 0.170303 15 H 0.154939 16 H 0.188934 17 N 0.383723 18 O -0.385927 19 O -0.393437 20 H 0.210811 21 O -0.481544 22 H 0.166485 23 H 0.166485 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298192 2 C 0.021433 6 O -0.482633 7 C 0.615812 8 C 0.028369 9 C 0.034752 10 C 0.267209 11 C 0.052125 12 C 0.009120 13 C 0.032808 17 N 0.383723 18 O -0.385927 19 O -0.393437 21 O -0.481544 Electronic spatial extent (au): = 3783.9916 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6402 Y= 5.8780 Z= 0.0000 Tot= 6.1026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.1659 YY= -86.6998 ZZ= -78.5362 XY= -2.2165 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6348 YY= -5.8992 ZZ= 2.2644 XY= -2.2165 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.7651 YYY= 116.1478 ZZZ= 0.0000 XYY= -44.0633 XXY= 20.5463 XXZ= 0.0000 XZZ= -6.7166 YZZ= -6.2937 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1295.1899 YYYY= -3549.3082 ZZZZ= -84.5860 XXXY= 597.2114 XXXZ= -0.0000 YYYX= 596.4014 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -749.3342 XXZZ= -240.4673 YYZZ= -549.2396 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 198.7799 N-N= 8.457749096388D+02 E-N=-3.334249794319D+03 KE= 6.976114808896D+02 Symmetry A' KE= 6.700724234853D+02 Symmetry A" KE= 2.753905740431D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C9H9N1O4\BESSELMAN\24-Dec-2020 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C9H9O4N ethyl meta nitrob enzoate\\0,1\C\C,1,1.516420401\H,2,1.095288897,1,109.690682\H,2,1.0947 29991,1,111.011311,3,119.6351157,0\H,2,1.094729991,1,111.011311,3,-119 .6351157,0\O,1,1.448415241,2,107.5105097,3,180.,0\C,6,1.348028986,1,11 5.8296258,2,180.,0\C,7,1.495585836,6,112.2415624,1,180.,0\C,8,1.398120 761,7,117.4794219,6,180.,0\C,9,1.389522618,8,118.6703187,7,180.,0\C,10 ,1.394778152,9,122.253874,8,0.,0\C,11,1.393364085,10,118.5673864,9,0., 0\C,8,1.4020145,9,119.9473721,10,0.,0\H,13,1.083976009,8,119.3421224,9 ,180.,0\H,12,1.085641504,13,119.9986412,8,180.,0\H,11,1.083038874,10,1 19.4702145,9,180.,0\N,10,1.474850065,11,118.796929,12,180.,0\O,17,1.22 9111099,10,117.6860935,11,180.,0\O,17,1.230860584,10,117.4874294,11,0. ,0\H,9,1.082667045,10,120.9447361,11,180.,0\O,7,1.214170102,8,123.9388 268,9,0.,0\H,1,1.094514159,2,112.2250436,3,60.66841186,0\H,1,1.0945141 59,2,112.2250436,3,-60.66841186,0\\Version=ES64L-G16RevC.01\State=1-A' \HF=-703.9471009\RMSD=4.367e-09\Dipole=0.1265856,0.,2.3975893\Quadrupo le=2.9771639,1.6835209,-4.6606847,0.,-0.8319909,0.\PG=CS [SG(C9H5N1O4) ,X(H4)]\\@ The archive entry for this job was punched. SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 5 minutes 35.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 07:02:36 2020.