Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124428/Gau-13506.inp" -scrdir="/scratch/webmo-13362/124428/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13507. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 18-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; -------------------------- 11. p-nitromethyl benzoate -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 N 7 B11 6 A10 5 D9 0 O 12 B12 7 A11 6 D10 0 O 12 B13 7 A12 6 D11 0 H 6 B14 7 A13 8 D12 0 H 5 B15 6 A14 7 D13 0 O 3 B16 4 A15 5 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.42999 B2 1.33662 B3 1.49483 B4 1.39154 B5 1.38427 B6 1.38456 B7 1.38356 B8 1.392 B9 1.08096 B10 1.08032 B11 1.47701 B12 1.21193 B13 1.21214 B14 1.08047 B15 1.08202 B16 1.20102 B17 1.08563 B18 1.08891 B19 1.08891 A1 114.92044 A2 112.54603 A3 117.62311 A4 120.07324 A5 118.22528 A6 122.86173 A7 120.58906 A8 119.84325 A9 121.91049 A10 118.55251 A11 117.40398 A12 117.45176 A13 119.77337 A14 121.08851 A15 123.77174 A16 105.7221 A17 110.10225 A18 110.10225 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 0. D11 180. D12 180. D13 180. D14 0. D15 180. D16 -60.24991 D17 60.24991 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.429992 3 6 0 1.212170 0.000000 1.993189 4 6 0 1.150240 0.000000 3.486738 5 6 0 2.355383 0.000000 4.182458 6 6 0 2.357212 0.000000 5.566731 7 6 0 1.138148 0.000000 6.223157 8 6 0 -0.073840 0.000000 5.555834 9 6 0 -0.062327 0.000000 4.170360 10 1 0 -0.991379 0.000000 3.617779 11 1 0 -0.995610 0.000000 6.119245 12 7 0 1.131665 0.000000 7.700150 13 8 0 2.205137 0.000000 8.262672 14 8 0 0.053570 0.000000 8.254222 15 1 0 3.274241 0.000000 6.138101 16 1 0 3.281252 0.000000 3.622521 17 8 0 2.237330 0.000000 1.367494 18 1 0 -1.045012 0.000000 -0.294174 19 1 0 0.507420 0.887798 -0.374255 20 1 0 0.507420 -0.887798 -0.374255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429992 0.000000 3 C 2.332843 1.336618 0.000000 4 C 3.671566 2.356535 1.494833 0.000000 5 C 4.800081 3.622692 2.469784 1.391544 0.000000 6 C 6.045241 4.761203 3.752509 2.404818 1.384274 7 C 6.326378 4.926440 4.230616 2.736445 2.376155 8 C 5.556324 4.126502 3.787646 2.404065 2.790571 9 C 4.170825 2.741076 2.522780 1.391998 2.417740 10 H 3.751154 2.401925 2.737686 2.145624 3.394064 11 H 6.199710 4.793781 4.679598 3.396287 3.870439 12 N 7.782864 6.371464 5.707530 4.213453 3.724466 13 O 8.551864 7.179703 6.347630 4.891048 4.082979 14 O 8.254396 6.824440 6.367331 4.891992 4.677351 15 H 6.956791 5.734714 4.629518 3.397220 2.160750 16 H 4.887665 3.946365 2.633595 2.135333 1.082018 17 O 2.622153 2.238202 1.201019 2.381798 2.817438 18 H 1.085628 2.016135 3.213549 4.372006 5.621647 19 H 1.088911 2.073878 2.624814 4.013561 4.996677 20 H 1.088911 2.073878 2.624814 4.013561 4.996677 6 7 8 9 10 6 C 0.000000 7 C 1.384562 0.000000 8 C 2.431077 1.383559 0.000000 9 C 2.793569 2.378049 1.385522 0.000000 10 H 3.874464 3.364949 2.144279 1.080963 0.000000 11 H 3.398042 2.136288 1.080321 2.160827 2.501470 12 N 2.460375 1.477008 2.459946 3.726263 4.601420 13 O 2.700227 2.301757 3.538461 4.678505 5.638505 14 O 3.539686 2.302507 2.701395 4.085507 4.752738 15 H 1.080466 2.137786 3.398335 3.873590 4.954547 16 H 2.152626 3.369896 3.872252 3.388163 4.272633 17 O 4.200948 4.978520 4.783691 3.625532 3.935523 18 H 6.776824 6.873267 5.930073 4.571404 3.912321 19 H 6.285319 6.686692 6.024284 4.665439 4.355562 20 H 6.285319 6.686692 6.024284 4.665439 4.355562 11 12 13 14 15 11 H 0.000000 12 N 2.650389 0.000000 13 O 3.852150 1.211929 0.000000 14 O 2.378846 1.212141 2.151584 0.000000 15 H 4.269894 2.651534 2.378400 3.853660 0.000000 16 H 4.952290 4.609531 4.763299 5.645404 2.515589 17 O 5.747264 6.428455 6.895253 7.224669 4.881995 18 H 6.413610 8.285357 9.153310 8.618699 7.747910 19 H 6.724049 8.147017 8.846860 8.685896 7.131217 20 H 6.724049 8.147017 8.846860 8.685896 7.131217 16 17 18 19 20 16 H 0.000000 17 O 2.484939 0.000000 18 H 5.835842 3.678982 0.000000 19 H 4.945356 2.610452 1.790152 0.000000 20 H 4.945356 2.610452 1.790152 1.775596 0.000000 Stoichiometry C8H7NO4 Framework group CS[SG(C8H5NO4),X(H2)] Deg. of freedom 36 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 -1.591189 4.233506 0.000000 2 8 0 -1.406390 2.815505 0.000000 3 6 0 -0.131602 2.413681 0.000000 4 6 0 0.000000 0.924652 0.000000 5 6 0 1.284945 0.390508 0.000000 6 6 0 1.465650 -0.981921 0.000000 7 6 0 0.341639 -1.790383 0.000000 8 6 0 -0.946425 -1.285282 0.000000 9 6 0 -1.114055 0.090062 0.000000 10 1 0 -2.106726 0.517947 0.000000 11 1 0 -1.787656 -1.963090 0.000000 12 7 0 0.526083 -3.255829 0.000000 13 8 0 1.663249 -3.674908 0.000000 14 8 0 -0.471368 -3.944578 0.000000 15 1 0 2.448828 -1.429991 0.000000 16 1 0 2.130689 1.065400 0.000000 17 8 0 0.804102 3.166611 0.000000 18 1 0 -2.665454 4.390166 0.000000 19 1 0 -1.136389 4.670197 0.887798 20 1 0 -1.136389 4.670197 -0.887798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7693623 0.3654085 0.3234707 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 278 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 750.9058465435 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 393 RedAO= T EigKep= 1.41D-06 NBF= 278 115 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 278 115 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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') Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. SCF Done: E(RM062X) = -664.572021595 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 393 NBasis= 393 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 393 NOA= 47 NOB= 47 NVA= 346 NVB= 346 **** Warning!!: The largest alpha MO coefficient is 0.19435131D+03 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= 20 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 5.42D-13 3.33D-08 XBig12= 4.78D+02 1.13D+01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.42D-13 3.33D-08 XBig12= 3.40D+00 7.41D-01. 3 vectors produced by pass 2 Test12= 5.42D-13 3.33D-08 XBig12= 3.43D-02 9.63D-02. 3 vectors produced by pass 3 Test12= 5.42D-13 3.33D-08 XBig12= 6.75D-04 1.21D-02. 3 vectors produced by pass 4 Test12= 5.42D-13 3.33D-08 XBig12= 1.00D-05 8.64D-04. 3 vectors produced by pass 5 Test12= 5.42D-13 3.33D-08 XBig12= 1.62D-07 1.02D-04. 3 vectors produced by pass 6 Test12= 5.42D-13 3.33D-08 XBig12= 3.40D-09 1.83D-05. 3 vectors produced by pass 7 Test12= 5.42D-13 3.33D-08 XBig12= 5.75D-11 1.38D-06. 3 vectors produced by pass 8 Test12= 5.42D-13 3.33D-08 XBig12= 6.80D-13 1.62D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 27 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 133.0673 Anisotropy = 69.4167 XX= 105.8878 YX= -17.4531 ZX= 0.0000 XY= -11.6787 YY= 176.4568 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 116.8572 Eigenvalues: 102.9996 116.8572 179.3451 2 O Isotropic = 141.1919 Anisotropy = 164.0858 XX= 214.0482 YX= -153.7338 ZX= 0.0000 XY= -18.5107 YY= -41.0549 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 250.5824 Eigenvalues: -67.4074 240.4006 250.5824 3 C Isotropic = 7.8280 Anisotropy = 94.8015 XX= -10.4136 YX= 89.1369 ZX= 0.0000 XY= 56.2649 YY= -37.1312 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 71.0290 Eigenvalues: -97.6905 50.1456 71.0290 4 C Isotropic = 31.1597 Anisotropy = 192.9055 XX= 18.9802 YX= 11.5397 ZX= 0.0000 XY= 11.4932 YY= -85.2645 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 159.7633 Eigenvalues: -86.5216 20.2373 159.7633 5 C Isotropic = 35.5848 Anisotropy = 223.7295 XX= -53.3893 YX= -43.0700 ZX= 0.0000 XY= -42.7731 YY= -24.5941 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 184.7378 Eigenvalues: -84.2637 6.2803 184.7378 6 C Isotropic = 43.7326 Anisotropy = 207.2223 XX= -53.0505 YX= 12.6626 ZX= 0.0000 XY= 33.5250 YY= 2.3676 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 181.8808 Eigenvalues: -61.4124 10.7295 181.8808 7 C Isotropic = 17.5538 Anisotropy = 133.4651 XX= 27.2630 YX= 13.6654 ZX= 0.0000 XY= 14.0588 YY= -81.1322 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 106.5305 Eigenvalues: -82.8768 29.0076 106.5305 8 C Isotropic = 44.8705 Anisotropy = 208.5309 XX= -36.7284 YX= -23.3268 ZX= 0.0000 XY= -44.7381 YY= -12.5512 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 183.8911 Eigenvalues: -60.7555 11.4759 183.8911 9 C Isotropic = 37.3988 Anisotropy = 215.8537 XX= -63.2753 YX= 26.3659 ZX= 0.0000 XY= 35.2817 YY= -5.8296 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 181.3012 Eigenvalues: -76.6845 7.5796 181.3012 10 H Isotropic = 23.0655 Anisotropy = 9.5657 XX= 21.5453 YX= 1.7841 ZX= 0.0000 XY= 2.7420 YY= 28.7941 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 18.8571 Eigenvalues: 18.8571 20.8967 29.4426 11 H Isotropic = 22.5292 Anisotropy = 6.9966 XX= 22.8931 YX= -1.6698 ZX= 0.0000 XY= -2.3550 YY= 26.2519 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 18.4427 Eigenvalues: 18.4427 21.9514 27.1936 12 N Isotropic = -180.0003 Anisotropy = 354.4611 XX= -247.3532 YX= 12.7538 ZX= 0.0000 XY= 12.9409 YY= -348.9549 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 56.3071 Eigenvalues: -350.5543 -245.7538 56.3071 13 O Isotropic = -369.0954 Anisotropy = 840.3392 XX= -757.0382 YX= -102.8242 ZX= 0.0000 XY= 135.0784 YY= -541.3788 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 191.1307 Eigenvalues: -758.2375 -540.1794 191.1307 14 O Isotropic = -367.6570 Anisotropy = 837.9183 XX= -733.4629 YX= 54.2466 ZX= 0.0000 XY= -183.7757 YY= -560.4633 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 190.9552 Eigenvalues: -755.0217 -538.9045 190.9552 15 H Isotropic = 22.7659 Anisotropy = 6.3813 XX= 22.1790 YX= 0.6582 ZX= 0.0000 XY= 1.2612 YY= 26.8299 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.2889 Eigenvalues: 19.2889 21.9887 27.0201 16 H Isotropic = 22.6423 Anisotropy = 8.9557 XX= 23.1454 YX= -3.4056 ZX= 0.0000 XY= -3.7334 YY= 26.2823 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 18.4993 Eigenvalues: 18.4993 20.8149 28.6128 17 O Isotropic = -134.1874 Anisotropy = 715.7339 XX= -424.6331 YX= -46.5974 ZX= 0.0000 XY= -77.2804 YY= -320.8977 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 342.9685 Eigenvalues: -453.5533 -291.9775 342.9685 18 H Isotropic = 28.2556 Anisotropy = 7.3897 XX= 30.7238 YX= -1.9455 ZX= 0.0000 XY= -3.8192 YY= 29.8025 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.2406 Eigenvalues: 24.2406 27.3443 33.1821 19 H Isotropic = 28.0648 Anisotropy = 8.1901 XX= 25.6187 YX= -1.1975 ZX= 0.3073 XY= 0.6034 YY= 30.9405 ZY= 3.9002 XZ= 0.7028 YZ= 3.9023 ZZ= 27.6353 Eigenvalues: 24.6845 25.9851 33.5249 20 H Isotropic = 28.0648 Anisotropy = 8.1901 XX= 25.6187 YX= -1.1975 ZX= -0.3073 XY= 0.6034 YY= 30.9405 ZY= -3.9002 XZ= -0.7028 YZ= -3.9023 ZZ= 27.6353 Eigenvalues: 24.6845 25.9851 33.5249 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") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.69221 -19.67344 -19.67335 -19.63413 -15.01288 Alpha occ. eigenvalues -- -10.69570 -10.62506 -10.60680 -10.59160 -10.58519 Alpha occ. eigenvalues -- -10.58456 -10.58310 -10.58073 -1.38621 -1.26221 Alpha occ. eigenvalues -- -1.19969 -1.16659 -1.01967 -0.93598 -0.88966 Alpha occ. eigenvalues -- -0.85955 -0.80967 -0.73660 -0.71608 -0.67475 Alpha occ. eigenvalues -- -0.66971 -0.64139 -0.63793 -0.61984 -0.59129 Alpha occ. eigenvalues -- -0.58879 -0.55665 -0.55200 -0.53519 -0.52949 Alpha occ. eigenvalues -- -0.50278 -0.48433 -0.46975 -0.45716 -0.44249 Alpha occ. eigenvalues -- -0.40332 -0.39858 -0.39546 -0.39463 -0.38065 Alpha occ. eigenvalues -- -0.35257 -0.34776 Alpha virt. eigenvalues -- -0.07601 -0.01482 -0.00365 0.00106 0.01533 Alpha virt. eigenvalues -- 0.02185 0.03291 0.03469 0.04036 0.04487 Alpha virt. eigenvalues -- 0.05804 0.06558 0.07223 0.07590 0.07907 Alpha virt. eigenvalues -- 0.08294 0.09402 0.09998 0.10717 0.12337 Alpha virt. eigenvalues -- 0.12985 0.13568 0.13783 0.14502 0.14787 Alpha virt. eigenvalues -- 0.15238 0.15759 0.15884 0.16785 0.17943 Alpha virt. eigenvalues -- 0.18257 0.18360 0.19267 0.19974 0.20333 Alpha virt. eigenvalues -- 0.20919 0.21338 0.21787 0.22453 0.22893 Alpha virt. eigenvalues -- 0.23024 0.23520 0.23735 0.24248 0.24577 Alpha virt. eigenvalues -- 0.25087 0.25377 0.26331 0.27128 0.28814 Alpha virt. eigenvalues -- 0.29017 0.29323 0.29836 0.31005 0.31057 Alpha virt. eigenvalues -- 0.31587 0.32442 0.32642 0.32829 0.33707 Alpha virt. eigenvalues -- 0.34238 0.35348 0.35898 0.36352 0.38103 Alpha virt. eigenvalues -- 0.40188 0.41687 0.41953 0.43603 0.44518 Alpha virt. eigenvalues -- 0.44671 0.46205 0.49008 0.49696 0.50304 Alpha virt. eigenvalues -- 0.50336 0.51050 0.53045 0.53057 0.53681 Alpha virt. eigenvalues -- 0.54194 0.56484 0.57149 0.57240 0.58267 Alpha virt. eigenvalues -- 0.59404 0.60446 0.61167 0.62318 0.62707 Alpha virt. eigenvalues -- 0.63778 0.64856 0.64969 0.65025 0.67085 Alpha virt. eigenvalues -- 0.68937 0.69186 0.69780 0.69986 0.71522 Alpha virt. eigenvalues -- 0.72335 0.72497 0.74934 0.75096 0.76783 Alpha virt. eigenvalues -- 0.77217 0.77957 0.81593 0.82177 0.82384 Alpha virt. eigenvalues -- 0.84090 0.84537 0.84953 0.85363 0.85581 Alpha virt. eigenvalues -- 0.86626 0.88429 0.89023 0.90978 0.92416 Alpha virt. eigenvalues -- 0.93752 0.94362 0.94389 0.99333 1.01551 Alpha virt. eigenvalues -- 1.03973 1.04088 1.05070 1.06428 1.07605 Alpha virt. eigenvalues -- 1.09956 1.10296 1.11360 1.11834 1.14056 Alpha virt. eigenvalues -- 1.14976 1.15567 1.15738 1.17687 1.18746 Alpha virt. eigenvalues -- 1.19225 1.20204 1.20641 1.21549 1.22944 Alpha virt. eigenvalues -- 1.23344 1.25469 1.26787 1.26876 1.27766 Alpha virt. eigenvalues -- 1.30032 1.30472 1.31918 1.34000 1.34846 Alpha virt. eigenvalues -- 1.35411 1.35899 1.38594 1.38813 1.39564 Alpha virt. eigenvalues -- 1.45547 1.46369 1.47963 1.51667 1.53896 Alpha virt. eigenvalues -- 1.55091 1.56684 1.57526 1.58320 1.59068 Alpha virt. eigenvalues -- 1.61204 1.63827 1.64677 1.67380 1.68860 Alpha virt. eigenvalues -- 1.69447 1.71032 1.74074 1.77345 1.79110 Alpha virt. eigenvalues -- 1.79363 1.80045 1.80607 1.83570 1.84219 Alpha virt. eigenvalues -- 1.86317 1.90605 1.91131 1.91176 1.92904 Alpha virt. eigenvalues -- 1.94325 1.97244 1.99619 2.02053 2.03484 Alpha virt. eigenvalues -- 2.08217 2.10006 2.17618 2.18543 2.19232 Alpha virt. eigenvalues -- 2.21738 2.23488 2.27185 2.31852 2.32127 Alpha virt. eigenvalues -- 2.34639 2.36399 2.39528 2.39640 2.46925 Alpha virt. eigenvalues -- 2.52808 2.55971 2.58213 2.59081 2.62971 Alpha virt. eigenvalues -- 2.64852 2.66357 2.68118 2.69469 2.72046 Alpha virt. eigenvalues -- 2.73238 2.75537 2.77331 2.78808 2.81297 Alpha virt. eigenvalues -- 2.81486 2.83983 2.86541 2.86969 2.91070 Alpha virt. eigenvalues -- 2.93569 2.98685 3.02616 3.04540 3.07941 Alpha virt. eigenvalues -- 3.09091 3.11716 3.12002 3.13765 3.14601 Alpha virt. eigenvalues -- 3.17824 3.20103 3.20344 3.26111 3.26618 Alpha virt. eigenvalues -- 3.27677 3.29108 3.30690 3.34836 3.36143 Alpha virt. eigenvalues -- 3.38311 3.41247 3.42277 3.45567 3.46494 Alpha virt. eigenvalues -- 3.48016 3.49176 3.51463 3.51550 3.55813 Alpha virt. eigenvalues -- 3.57450 3.57513 3.58435 3.59501 3.59593 Alpha virt. eigenvalues -- 3.60746 3.64142 3.65909 3.66578 3.70250 Alpha virt. eigenvalues -- 3.74614 3.79440 3.81197 3.86053 3.87133 Alpha virt. eigenvalues -- 3.88931 3.89629 3.90963 3.95477 3.98076 Alpha virt. eigenvalues -- 3.99513 4.00030 4.05238 4.07847 4.14292 Alpha virt. eigenvalues -- 4.16949 4.19210 4.26499 4.31537 4.48682 Alpha virt. eigenvalues -- 4.55899 4.62833 4.69698 4.80305 4.81447 Alpha virt. eigenvalues -- 4.83092 4.83410 5.08084 5.09280 5.10039 Alpha virt. eigenvalues -- 5.11986 5.13201 5.15884 5.16626 5.29628 Alpha virt. eigenvalues -- 5.43223 5.53889 5.54387 5.56959 5.92685 Alpha virt. eigenvalues -- 6.09276 6.21325 6.43798 6.72966 6.74643 Alpha virt. eigenvalues -- 6.76543 6.81956 6.85066 6.90042 6.91372 Alpha virt. eigenvalues -- 6.91646 6.94955 6.99275 7.04010 7.04799 Alpha virt. eigenvalues -- 7.09197 7.15742 7.20576 7.24094 7.26294 Alpha virt. eigenvalues -- 7.28417 7.42287 7.48375 23.77201 24.03700 Alpha virt. eigenvalues -- 24.07635 24.11356 24.12590 24.22529 24.23760 Alpha virt. eigenvalues -- 24.28842 35.64823 50.05532 50.09141 50.15915 Alpha virt. eigenvalues -- 50.18412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060135 0.155545 0.132585 -0.270456 0.061273 -0.013891 2 O 0.155545 8.337721 -0.009835 -0.055356 -0.050021 -0.023861 3 C 0.132585 -0.009835 8.852615 -3.313289 0.885704 -0.288108 4 C -0.270456 -0.055356 -3.313289 12.170209 -0.855064 0.076658 5 C 0.061273 -0.050021 0.885704 -0.855064 13.342782 -2.042929 6 C -0.013891 -0.023861 -0.288108 0.076658 -2.042929 12.518900 7 C -0.007708 0.024782 -0.722600 -2.163431 -1.171911 -0.210694 8 C -0.038573 0.069340 -0.081926 -0.431525 -1.803833 -2.017936 9 C -0.064989 0.063435 -0.415056 0.243762 -2.291060 -2.581118 10 H 0.001232 0.006213 0.022651 -0.021078 -0.001133 0.003054 11 H 0.000011 0.000109 0.005240 -0.000504 -0.007397 0.019569 12 N -0.000066 0.000050 -0.003954 -0.067007 0.023045 -0.046471 13 O 0.000000 0.000027 0.009048 0.083948 0.047757 0.383280 14 O 0.000009 -0.000024 0.010206 0.077045 0.036101 -0.040529 15 H 0.000039 0.000045 0.009691 0.003185 -0.077883 0.406753 16 H 0.000506 0.001028 0.010491 -0.010746 0.395758 -0.059543 17 O -0.030587 -0.091457 0.376685 -0.129224 0.017024 0.070690 18 H 0.393350 -0.059118 0.007486 0.030861 0.004742 0.001145 19 H 0.429873 -0.037949 -0.003351 0.003842 -0.005570 -0.001400 20 H 0.429873 -0.037949 -0.003351 0.003842 -0.005570 -0.001400 7 8 9 10 11 12 1 C -0.007708 -0.038573 -0.064989 0.001232 0.000011 -0.000066 2 O 0.024782 0.069340 0.063435 0.006213 0.000109 0.000050 3 C -0.722600 -0.081926 -0.415056 0.022651 0.005240 -0.003954 4 C -2.163431 -0.431525 0.243762 -0.021078 -0.000504 -0.067007 5 C -1.171911 -1.803833 -2.291060 -0.001133 -0.007397 0.023045 6 C -0.210694 -2.017936 -2.581118 0.003054 0.019569 -0.046471 7 C 12.443700 0.020971 -1.241743 -0.005573 0.007621 -0.048441 8 C 0.020971 14.052225 -4.359520 -0.013807 0.403841 -0.084307 9 C -1.241743 -4.359520 16.756187 0.362408 -0.069089 0.072403 10 H -0.005573 -0.013807 0.362408 0.485942 -0.003105 -0.000272 11 H 0.007621 0.403841 -0.069089 -0.003105 0.473148 -0.009801 12 N -0.048441 -0.084307 0.072403 -0.000272 -0.009801 6.344070 13 O -0.572891 -0.010170 0.018557 0.000015 0.000500 0.425665 14 O -0.580727 0.377436 0.079788 0.000170 0.002198 0.429709 15 H 0.000159 0.021361 -0.004021 0.000043 -0.000154 -0.010044 16 H 0.004859 -0.007951 0.015818 -0.000220 0.000050 -0.000248 17 O 0.003630 0.053572 -0.082554 0.000603 -0.000020 -0.000005 18 H -0.000276 0.001878 -0.009598 0.000110 0.000000 0.000000 19 H 0.000328 -0.002486 0.004193 -0.000048 0.000000 0.000000 20 H 0.000328 -0.002486 0.004193 -0.000048 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000009 0.000039 0.000506 -0.030587 0.393350 2 O 0.000027 -0.000024 0.000045 0.001028 -0.091457 -0.059118 3 C 0.009048 0.010206 0.009691 0.010491 0.376685 0.007486 4 C 0.083948 0.077045 0.003185 -0.010746 -0.129224 0.030861 5 C 0.047757 0.036101 -0.077883 0.395758 0.017024 0.004742 6 C 0.383280 -0.040529 0.406753 -0.059543 0.070690 0.001145 7 C -0.572891 -0.580727 0.000159 0.004859 0.003630 -0.000276 8 C -0.010170 0.377436 0.021361 -0.007951 0.053572 0.001878 9 C 0.018557 0.079788 -0.004021 0.015818 -0.082554 -0.009598 10 H 0.000015 0.000170 0.000043 -0.000220 0.000603 0.000110 11 H 0.000500 0.002198 -0.000154 0.000050 -0.000020 0.000000 12 N 0.425665 0.429709 -0.010044 -0.000248 -0.000005 0.000000 13 O 7.783476 -0.048407 0.001871 0.000168 -0.000011 0.000000 14 O -0.048407 7.781188 0.000435 0.000020 0.000010 0.000000 15 H 0.001871 0.000435 0.471616 -0.002771 -0.000008 0.000000 16 H 0.000168 0.000020 -0.002771 0.475005 0.005876 -0.000002 17 O -0.000011 0.000010 -0.000008 0.005876 8.277294 0.003989 18 H 0.000000 0.000000 0.000000 -0.000002 0.003989 0.510421 19 H 0.000000 0.000000 0.000000 0.000008 -0.008150 -0.023751 20 H 0.000000 0.000000 0.000000 0.000008 -0.008150 -0.023751 19 20 1 C 0.429873 0.429873 2 O -0.037949 -0.037949 3 C -0.003351 -0.003351 4 C 0.003842 0.003842 5 C -0.005570 -0.005570 6 C -0.001400 -0.001400 7 C 0.000328 0.000328 8 C -0.002486 -0.002486 9 C 0.004193 0.004193 10 H -0.000048 -0.000048 11 H 0.000000 0.000000 12 N 0.000000 0.000000 13 O 0.000000 0.000000 14 O 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000008 0.000008 17 O -0.008150 -0.008150 18 H -0.023751 -0.023751 19 H 0.502744 -0.031407 20 H -0.031407 0.502744 Mulliken charges: 1 1 C -0.238161 2 O -0.292724 3 C 0.519068 4 C 0.624329 5 C -0.501812 6 C -0.152169 7 C 0.219617 8 C -0.146104 9 C -0.501999 10 H 0.162844 11 H 0.177782 12 N -0.024328 13 O -0.122834 14 O -0.124629 15 H 0.179684 16 H 0.171884 17 O -0.459208 18 H 0.162514 19 H 0.173123 20 H 0.173123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270599 2 O -0.292724 3 C 0.519068 4 C 0.624329 5 C -0.329928 6 C 0.027514 7 C 0.219617 8 C 0.031678 9 C -0.339155 12 N -0.024328 13 O -0.122834 14 O -0.124629 17 O -0.459208 Electronic spatial extent (au): = 3143.7767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2512 Y= 3.9262 Z= 0.0000 Tot= 4.5259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.0584 YY= -87.9927 ZZ= -74.3863 XY= -5.7159 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4207 YY= -10.5135 ZZ= 3.0928 XY= -5.7159 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8131 YYY= 124.5872 ZZZ= 0.0000 XYY= -52.6143 XXY= 10.8847 XXZ= 0.0000 XZZ= 0.3681 YZZ= -0.9039 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -591.3590 YYYY= -3407.1753 ZZZZ= -80.7803 XXXY= 271.4116 XXXZ= 0.0000 YYYX= 154.5448 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -646.9783 XXZZ= -127.3093 YYZZ= -523.8869 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 90.5711 N-N= 7.509058465435D+02 E-N=-3.056335804192D+03 KE= 6.623674625717D+02 Symmetry A' KE= 6.370653876302D+02 Symmetry A" KE= 2.530207494151D+01 1\1\GINC-COMPUTE-0-1\SP\RM062X\6-311+G(2d,p)\C8H7N1O4\ZDANOVSKAIA\18-M ay-2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\11. p-nitrome thyl benzoate\\0,1\C\O,1,1.429992135\C,2,1.336617736,1,114.9204383\C,3 ,1.494833251,2,112.5460336,1,180.,0\C,4,1.391543555,3,117.6231054,2,18 0.,0\C,5,1.384274415,4,120.0732395,3,180.,0\C,6,1.384561856,5,118.2252 767,4,0.,0\C,7,1.383559138,6,122.8617335,5,0.,0\C,4,1.391998208,5,120. 5890601,6,0.,0\H,9,1.08096313,4,119.8432516,5,180.,0\H,8,1.080320915,9 ,121.9104942,4,180.,0\N,7,1.47700764,6,118.5525089,5,180.,0\O,12,1.211 928812,7,117.4039786,6,0.,0\O,12,1.212140948,7,117.4517637,6,180.,0\H, 6,1.080465504,7,119.7733683,8,180.,0\H,5,1.082017618,6,121.0885086,7,1 80.,0\O,3,1.201018551,4,123.7717413,5,0.,0\H,1,1.085627766,2,105.72209 89,3,180.,0\H,1,1.088911088,2,110.1022488,3,-60.24990987,0\H,1,1.08891 1088,2,110.1022488,3,60.24990987,0\\Version=EM64L-G09RevD.01\State=1-A '\HF=-664.5720216\RMSD=7.286e-09\Dipole=-0.6786465,0.,-1.6462118\Quadr upole=4.2053038,2.2994218,-6.5047256,0.,5.8163504,0.\PG=CS [SG(C8H5N1O 4),X(H2)]\\@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 38 minutes 46.3 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 19:05:42 2017.