Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124435/Gau-19695.inp" -scrdir="/scratch/webmo-13362/124435/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19696. 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. 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 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. o,p-dinitromethyl 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 N 5 B15 6 A14 7 D13 0 O 16 B16 5 A15 6 D14 0 O 16 B17 5 A16 6 D15 0 O 3 B18 4 A17 5 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.43309 B2 1.32871 B3 1.50201 B4 1.38928 B5 1.37946 B6 1.38171 B7 1.38255 B8 1.38872 B9 1.0822 B10 1.08071 B11 1.47768 B12 1.21086 B13 1.21022 B14 1.08088 B15 1.47542 B16 1.2111 B17 1.20967 B18 1.19675 B19 1.08516 B20 1.08922 B21 1.08851 A1 114.89699 A2 111.26448 A3 123.70052 A4 122.48645 A5 117.09053 A6 122.71522 A7 118.46721 A8 118.73243 A9 121.78631 A10 118.31512 A11 117.13332 A12 117.22235 A13 121.55426 A14 117.16349 A15 116.84117 A16 117.11144 A17 123.02517 A18 105.60191 A19 109.38854 A20 110.10459 D1 175.59273 D2 -51.22667 D3 176.11432 D4 1.17674 D5 0.15755 D6 -1.78716 D7 -179.12096 D8 179.92885 D9 179.45526 D10 179.81796 D11 -0.16139 D12 -179.0422 D13 -175.19918 D14 144.97634 D15 -33.12305 D16 132.52334 D17 179.57215 D18 -61.02576 D19 59.61825 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 1.433090 3 6 0 1.205226 0.000000 1.992461 4 6 0 1.111806 0.107565 3.487701 5 6 0 0.370981 1.081376 4.145695 6 6 0 0.239050 1.110412 5.518527 7 6 0 0.902050 0.132680 6.235190 8 6 0 1.673632 -0.842718 5.631286 9 6 0 1.771778 -0.848673 4.248349 10 1 0 2.361833 -1.600644 3.740862 11 1 0 2.178396 -1.578531 6.240982 12 7 0 0.789280 0.145635 7.708499 13 8 0 1.376032 -0.722798 8.314913 14 8 0 0.118659 1.022372 8.204707 15 1 0 -0.347013 1.873413 6.011132 16 7 0 -0.245363 2.186030 3.386273 17 8 0 0.337956 2.558646 2.392460 18 8 0 -1.265807 2.659063 3.831509 19 8 0 2.242452 -0.140045 1.412148 20 1 0 -1.045147 -0.007805 -0.291856 21 1 0 0.497713 0.898851 -0.361591 22 1 0 0.516981 -0.881816 -0.374161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433090 0.000000 3 C 2.328620 1.328708 0.000000 4 C 3.662205 2.338613 1.502013 0.000000 5 C 4.300441 2.943676 2.549855 1.389276 0.000000 6 C 5.634208 4.240395 3.820949 2.427274 1.379462 7 C 6.301499 4.887889 4.255616 2.755598 2.355429 8 C 5.934863 4.597397 3.764389 2.411149 2.757901 9 C 4.680589 3.432947 2.475936 1.388719 2.387020 10 H 4.704717 3.669622 2.637557 2.131814 3.364611 11 H 6.796104 5.509355 4.635596 3.400160 3.838240 12 N 7.750170 6.326526 5.733002 4.233274 3.707312 13 O 8.458941 7.055167 6.365926 4.905231 4.652692 14 O 8.269011 6.849388 6.388887 4.906461 4.067275 15 H 6.305854 4.958685 4.697748 3.407943 2.150044 16 N 4.038041 2.941743 2.970799 2.484394 1.475419 17 O 3.519197 2.753412 2.731085 2.793958 2.292870 18 O 4.832530 3.798064 4.069240 3.504481 2.294969 19 O 2.653745 2.246918 1.196751 2.376467 3.530801 20 H 1.085160 2.016887 3.206609 4.353253 4.783680 21 H 1.089220 2.067978 2.617264 3.977474 4.512761 22 H 1.088515 2.076301 2.617667 4.030716 4.929963 6 7 8 9 10 6 C 0.000000 7 C 1.381714 0.000000 8 C 2.425996 1.382548 0.000000 9 C 2.792959 2.380550 1.386428 0.000000 10 H 3.875064 3.370021 2.149830 1.082204 0.000000 11 H 3.393143 2.134792 1.080711 2.160698 2.506937 12 N 2.455509 1.477676 2.464495 3.731835 4.611351 13 O 3.531736 2.298206 2.702740 4.087713 4.760710 14 O 2.690317 2.298750 3.538220 4.678289 5.642513 15 H 1.080880 2.154185 3.406561 3.873814 4.955909 16 N 2.436825 3.694473 4.230359 3.744523 4.611084 17 O 3.446660 4.579311 4.882960 4.136424 4.818086 18 O 2.740246 4.106081 4.913448 4.658851 5.595809 19 O 4.737047 5.013262 4.314908 2.961035 2.751457 20 H 6.054760 6.812755 6.570574 5.408844 5.514296 21 H 5.889606 6.653422 6.350624 5.092017 5.152916 22 H 6.226555 6.697835 6.115943 4.789907 4.566575 11 12 13 14 15 11 H 0.000000 12 N 2.656313 0.000000 13 O 2.382700 1.210863 0.000000 14 O 3.855312 1.210216 2.153776 0.000000 15 H 4.283275 2.675339 3.875126 2.398519 0.000000 16 N 5.309980 4.890331 5.948251 4.970304 2.645363 17 O 5.942607 5.855476 6.849885 6.015850 3.746133 18 O 5.968693 5.056853 6.206223 4.870356 2.492425 19 O 5.038947 6.468181 6.981293 7.211143 5.648893 20 H 7.452273 8.209406 8.969381 8.637551 6.614682 21 H 7.249558 8.110407 8.870339 8.575570 6.501917 22 H 6.856079 8.152251 8.732884 8.796679 7.007833 16 17 18 19 20 16 N 0.000000 17 O 1.211102 0.000000 18 O 1.209670 2.157082 0.000000 19 O 3.936625 3.445439 5.098646 0.000000 20 H 4.356741 3.962978 4.915588 3.705323 0.000000 21 H 4.031808 3.219509 4.877544 2.696214 1.790895 22 H 4.912607 4.418486 5.779603 2.591982 1.791902 21 22 21 H 0.000000 22 H 1.780816 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 -4.161205 -0.425184 0.821699 2 8 0 -2.733672 -0.299164 0.825764 3 6 0 -2.111144 -0.958608 -0.145348 4 6 0 -0.634220 -0.685703 -0.129222 5 6 0 -0.086420 0.590772 -0.104450 6 6 0 1.271925 0.812411 -0.011223 7 6 0 2.089504 -0.300576 0.033029 8 6 0 1.597361 -1.591654 -0.015476 9 6 0 0.225520 -1.775759 -0.095093 10 1 0 -0.195903 -2.771970 -0.128743 11 1 0 2.283046 -2.426485 0.013338 12 7 0 3.550090 -0.094297 0.120572 13 8 0 4.246140 -1.084261 0.161512 14 8 0 3.947264 1.048617 0.145544 15 1 0 1.677975 1.813837 0.012651 16 7 0 -0.952860 1.774623 -0.261419 17 8 0 -1.937025 1.643877 -0.955028 18 8 0 -0.597444 2.794124 0.284107 19 8 0 -2.623281 -1.732101 -0.901415 20 1 0 -4.508038 0.157387 1.668983 21 1 0 -4.556709 -0.026861 -0.111744 22 1 0 -4.444781 -1.471114 0.924070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0716487 0.3336772 0.2691091 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1101.1507937552 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.06D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.80D-07 NBFU= 467 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. 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) = -869.052635447 A.U. after 17 cycles NFock= 17 Conv=0.88D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 467 NBasis= 468 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 467 NOA= 58 NOB= 58 NVA= 409 NVB= 409 **** Warning!!: The largest alpha MO coefficient is 0.22009827D+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= 22 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= 7.91D-13 3.33D-08 XBig12= 5.82D+02 6.48D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.91D-13 3.33D-08 XBig12= 4.26D+00 4.23D-01. 3 vectors produced by pass 2 Test12= 7.91D-13 3.33D-08 XBig12= 5.51D-02 8.74D-02. 3 vectors produced by pass 3 Test12= 7.91D-13 3.33D-08 XBig12= 1.20D-03 8.51D-03. 3 vectors produced by pass 4 Test12= 7.91D-13 3.33D-08 XBig12= 2.45D-05 1.41D-03. 3 vectors produced by pass 5 Test12= 7.91D-13 3.33D-08 XBig12= 7.52D-07 2.02D-04. 3 vectors produced by pass 6 Test12= 7.91D-13 3.33D-08 XBig12= 1.39D-08 2.44D-05. 3 vectors produced by pass 7 Test12= 7.91D-13 3.33D-08 XBig12= 2.12D-10 3.51D-06. 3 vectors produced by pass 8 Test12= 7.91D-13 3.33D-08 XBig12= 3.66D-12 3.43D-07. 2 vectors produced by pass 9 Test12= 7.91D-13 3.33D-08 XBig12= 5.64D-14 4.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.32D-16 Solved reduced A of dimension 29 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 131.8893 Anisotropy = 73.0518 XX= 180.4681 YX= 3.0076 ZX= 0.7057 XY= 0.2839 YY= 109.8019 ZY= -8.0225 XZ= -5.3423 YZ= -7.6629 ZZ= 105.3979 Eigenvalues: 99.4449 115.6325 180.5905 2 O Isotropic = 126.5034 Anisotropy = 165.7512 XX= -2.4428 YX= -50.7695 ZX= -23.8279 XY= -165.8235 YY= 187.9690 ZY= -24.3075 XZ= -150.5332 YZ= -56.1304 ZZ= 193.9841 Eigenvalues: -84.5280 227.0340 237.0042 3 C Isotropic = 6.7232 Anisotropy = 104.2839 XX= -71.8465 YX= 10.3985 ZX= 50.7415 XY= 27.8629 YY= 67.4002 ZY= -18.4523 XZ= 71.3770 YZ= -23.2946 ZZ= 24.6158 Eigenvalues: -105.4487 49.3724 76.2458 4 C Isotropic = 30.1500 Anisotropy = 195.6706 XX= -58.8706 YX= -25.5701 ZX= -7.7276 XY= -1.6863 YY= -8.4072 ZY= 4.8312 XZ= -25.1494 YZ= 26.3211 ZZ= 157.7277 Eigenvalues: -63.0009 -7.1463 160.5970 5 C Isotropic = 15.8833 Anisotropy = 129.1934 XX= -13.8919 YX= 38.8371 ZX= -11.3579 XY= 28.4935 YY= -37.1978 ZY= 11.1712 XZ= 24.7131 YZ= 23.6172 ZZ= 98.7395 Eigenvalues: -61.8441 7.4817 102.0122 6 C Isotropic = 48.0572 Anisotropy = 194.5458 XX= -0.7643 YX= -14.1445 ZX= -13.0676 XY= -11.9981 YY= -32.2252 ZY= 0.8319 XZ= -7.4741 YZ= -0.9206 ZZ= 177.1611 Eigenvalues: -37.0061 3.4233 177.7544 7 C Isotropic = 19.3454 Anisotropy = 126.8998 XX= -72.4029 YX= -9.5883 ZX= -9.7409 XY= -14.0830 YY= 27.0909 ZY= -1.0794 XZ= -9.9184 YZ= -4.1056 ZZ= 103.3483 Eigenvalues: -74.3616 28.4525 103.9453 8 C Isotropic = 39.7388 Anisotropy = 216.3588 XX= -21.8327 YX= 44.2822 ZX= -11.3952 XY= 22.9511 YY= -42.1155 ZY= -1.8666 XZ= -13.5411 YZ= -1.2166 ZZ= 183.1647 Eigenvalues: -67.2416 2.4800 183.9780 9 C Isotropic = 35.4803 Anisotropy = 208.1382 XX= -0.7784 YX= -29.9798 ZX= -8.4992 XY= -28.2246 YY= -66.1970 ZY= -1.9873 XZ= -15.4972 YZ= -2.5917 ZZ= 173.4162 Eigenvalues: -77.4338 9.6356 174.2391 10 H Isotropic = 23.4479 Anisotropy = 8.4083 XX= 27.7754 YX= -2.6191 ZX= 0.5061 XY= -3.0574 YY= 22.4810 ZY= 0.3626 XZ= 0.9597 YZ= -0.1425 ZZ= 20.0875 Eigenvalues: 19.9269 21.3634 29.0534 11 H Isotropic = 22.2938 Anisotropy = 6.9582 XX= 25.8694 YX= 2.4987 ZX= 0.4751 XY= 1.6787 YY= 22.6671 ZY= 0.2696 XZ= 0.3870 YZ= 0.3714 ZZ= 18.3449 Eigenvalues: 18.3095 21.6392 26.9326 12 N Isotropic = -174.3999 Anisotropy = 345.8729 XX= -346.4786 YX= -17.9784 ZX= -24.2264 XY= -16.3642 YY= -231.4618 ZY= -1.0771 XZ= -23.9530 YZ= -0.5518 ZZ= 54.7407 Eigenvalues: -350.4039 -228.9778 56.1821 13 O Isotropic = -368.2485 Anisotropy = 839.6750 XX= -557.1581 YX= 181.2333 ZX= -45.0446 XY= -54.5842 YY= -736.5011 ZY= -3.8963 XZ= -43.5526 YZ= 11.1845 ZZ= 188.9138 Eigenvalues: -756.9102 -539.3701 191.5349 14 O Isotropic = -372.2084 Anisotropy = 841.2967 XX= -537.9306 YX= -135.2718 ZX= -43.9738 XY= 107.3360 YY= -764.7210 ZY= 5.7594 XZ= -43.2893 YZ= -1.4038 ZZ= 186.0265 Eigenvalues: -765.5783 -539.7029 188.6561 15 H Isotropic = 22.2053 Anisotropy = 6.1429 XX= 26.0484 YX= -1.3882 ZX= 0.8545 XY= -0.6965 YY= 21.9842 ZY= 0.5907 XZ= -0.4243 YZ= 0.6669 ZZ= 18.5834 Eigenvalues: 18.4495 21.8658 26.3006 16 N Isotropic = -182.3204 Anisotropy = 353.7893 XX= -188.8909 YX= 97.4712 ZX= -129.3204 XY= 94.7174 YY= -291.9837 ZY= -48.0463 XZ= -148.7447 YZ= -63.2191 ZZ= -66.0866 Eigenvalues: -352.4672 -248.0331 53.5391 17 O Isotropic = -409.6305 Anisotropy = 839.1089 XX= -467.3250 YX= -67.9493 ZX= -417.6935 XY= 146.6690 YY= -536.3221 ZY= -120.7971 XZ= -430.3202 YZ= -303.4752 ZZ= -225.2445 Eigenvalues: -824.6861 -553.9809 149.7754 18 O Isotropic = -397.3871 Anisotropy = 839.1504 XX= -400.9948 YX= 117.2636 ZX= -324.2565 XY= -91.4274 YY= -621.4959 ZY= -295.3028 XZ= -428.4046 YZ= -188.6359 ZZ= -169.6706 Eigenvalues: -806.1874 -548.0204 162.0465 19 O Isotropic = -164.7926 Anisotropy = 703.2972 XX= -297.0457 YX= -107.3200 ZX= 25.6511 XY= -82.7654 YY= -19.4045 ZY= -361.1673 XZ= 46.0029 YZ= -396.9552 ZZ= -177.9275 Eigenvalues: -491.5776 -306.8724 304.0723 20 H Isotropic = 28.4312 Anisotropy = 7.7063 XX= 30.9256 YX= -1.6280 ZX= -3.5000 XY= -0.6674 YY= 26.4507 ZY= 1.9075 XZ= -2.9247 YZ= 2.1049 ZZ= 27.9174 Eigenvalues: 24.8283 26.8966 33.5688 21 H Isotropic = 28.1786 Anisotropy = 7.9202 XX= 31.6643 YX= -1.6257 ZX= 3.7237 XY= -2.0996 YY= 26.4363 ZY= -1.6673 XZ= 1.1923 YZ= -1.8573 ZZ= 26.4353 Eigenvalues: 24.6333 26.4438 33.4587 22 H Isotropic = 27.9509 Anisotropy = 8.1720 XX= 30.3392 YX= 4.0635 ZX= -1.1052 XY= 2.2029 YY= 28.7402 ZY= -0.7827 XZ= -2.9272 YZ= -1.5947 ZZ= 24.7734 Eigenvalues: 24.1108 26.3430 33.3989 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.69977 -19.69111 -19.69089 -19.68979 -19.68959 Alpha occ. eigenvalues -- -19.64660 -15.03075 -15.03019 -10.71098 -10.65340 Alpha occ. eigenvalues -- -10.64861 -10.62541 -10.61663 -10.61152 -10.60971 Alpha occ. eigenvalues -- -10.60789 -1.40444 -1.40349 -1.27275 -1.21864 Alpha occ. eigenvalues -- -1.21748 -1.17930 -1.05539 -0.97237 -0.94027 Alpha occ. eigenvalues -- -0.87509 -0.84435 -0.82640 -0.75074 -0.72299 Alpha occ. eigenvalues -- -0.70279 -0.68517 -0.66401 -0.65834 -0.65437 Alpha occ. eigenvalues -- -0.64436 -0.63673 -0.63068 -0.60342 -0.59496 Alpha occ. eigenvalues -- -0.57687 -0.56877 -0.55412 -0.51519 -0.50369 Alpha occ. eigenvalues -- -0.49618 -0.48672 -0.46016 -0.42552 -0.41993 Alpha occ. eigenvalues -- -0.41562 -0.41434 -0.41141 -0.40997 -0.39982 Alpha occ. eigenvalues -- -0.39743 -0.37395 -0.37125 Alpha virt. eigenvalues -- -0.09287 -0.07270 -0.01930 -0.00259 -0.00180 Alpha virt. eigenvalues -- 0.01287 0.01639 0.02906 0.03457 0.04027 Alpha virt. eigenvalues -- 0.04267 0.04499 0.05519 0.06123 0.06481 Alpha virt. eigenvalues -- 0.07310 0.08427 0.08696 0.09842 0.10573 Alpha virt. eigenvalues -- 0.11160 0.11630 0.11711 0.12248 0.12894 Alpha virt. eigenvalues -- 0.13189 0.14215 0.14640 0.15405 0.16129 Alpha virt. eigenvalues -- 0.16298 0.16833 0.17144 0.17714 0.18306 Alpha virt. eigenvalues -- 0.18484 0.18889 0.19694 0.19807 0.20314 Alpha virt. eigenvalues -- 0.20759 0.20928 0.21506 0.21750 0.22091 Alpha virt. eigenvalues -- 0.22761 0.23080 0.23801 0.23886 0.24840 Alpha virt. eigenvalues -- 0.25128 0.25732 0.27209 0.27446 0.27945 Alpha virt. eigenvalues -- 0.28253 0.28627 0.29299 0.29456 0.30358 Alpha virt. eigenvalues -- 0.31215 0.31536 0.31975 0.32605 0.32891 Alpha virt. eigenvalues -- 0.33834 0.34195 0.34221 0.35159 0.35871 Alpha virt. eigenvalues -- 0.35955 0.36716 0.36926 0.37370 0.38538 Alpha virt. eigenvalues -- 0.38999 0.39806 0.40606 0.40735 0.43193 Alpha virt. eigenvalues -- 0.44067 0.44549 0.45309 0.45762 0.47418 Alpha virt. eigenvalues -- 0.48292 0.48841 0.49698 0.51105 0.51536 Alpha virt. eigenvalues -- 0.51686 0.52371 0.53543 0.53791 0.54871 Alpha virt. eigenvalues -- 0.55376 0.56221 0.58044 0.59277 0.60232 Alpha virt. eigenvalues -- 0.61078 0.62108 0.62567 0.63009 0.63487 Alpha virt. eigenvalues -- 0.64723 0.65314 0.66032 0.66102 0.67985 Alpha virt. eigenvalues -- 0.68705 0.69387 0.70600 0.70815 0.72143 Alpha virt. eigenvalues -- 0.73127 0.73736 0.74808 0.75349 0.78020 Alpha virt. eigenvalues -- 0.78597 0.79861 0.80346 0.81507 0.81571 Alpha virt. eigenvalues -- 0.82513 0.82727 0.83507 0.85296 0.86953 Alpha virt. eigenvalues -- 0.87752 0.89813 0.90238 0.90876 0.91905 Alpha virt. eigenvalues -- 0.94106 0.94633 0.95602 0.97861 0.98185 Alpha virt. eigenvalues -- 0.99818 1.00507 1.01412 1.03705 1.04543 Alpha virt. eigenvalues -- 1.06229 1.08061 1.09366 1.09727 1.10560 Alpha virt. eigenvalues -- 1.10723 1.12078 1.13040 1.13820 1.14350 Alpha virt. eigenvalues -- 1.14908 1.15727 1.16584 1.17459 1.18174 Alpha virt. eigenvalues -- 1.18628 1.19884 1.21065 1.21094 1.21954 Alpha virt. eigenvalues -- 1.22119 1.23822 1.24693 1.25245 1.26379 Alpha virt. eigenvalues -- 1.27190 1.27386 1.29110 1.29906 1.30447 Alpha virt. eigenvalues -- 1.32042 1.33452 1.35244 1.35420 1.36273 Alpha virt. eigenvalues -- 1.37736 1.38137 1.39744 1.41813 1.43048 Alpha virt. eigenvalues -- 1.43893 1.45354 1.48463 1.51883 1.52191 Alpha virt. eigenvalues -- 1.53676 1.55311 1.56446 1.58389 1.59834 Alpha virt. eigenvalues -- 1.60633 1.63531 1.63853 1.65229 1.65918 Alpha virt. eigenvalues -- 1.67293 1.67466 1.68236 1.68727 1.69660 Alpha virt. eigenvalues -- 1.70614 1.73277 1.76829 1.77252 1.78118 Alpha virt. eigenvalues -- 1.79742 1.80021 1.81219 1.85135 1.85600 Alpha virt. eigenvalues -- 1.87724 1.88800 1.89744 1.90852 1.93404 Alpha virt. eigenvalues -- 1.94318 1.95175 1.97605 1.98568 2.00622 Alpha virt. eigenvalues -- 2.01465 2.04630 2.06948 2.08035 2.08818 Alpha virt. eigenvalues -- 2.14701 2.16746 2.20224 2.20342 2.25747 Alpha virt. eigenvalues -- 2.27256 2.30005 2.30944 2.32375 2.34261 Alpha virt. eigenvalues -- 2.35955 2.38428 2.41548 2.43224 2.47372 Alpha virt. eigenvalues -- 2.53353 2.55082 2.57191 2.57925 2.60351 Alpha virt. eigenvalues -- 2.61174 2.62436 2.63370 2.66042 2.67691 Alpha virt. eigenvalues -- 2.68682 2.71534 2.73515 2.74333 2.74775 Alpha virt. eigenvalues -- 2.78162 2.78943 2.84738 2.85923 2.90896 Alpha virt. eigenvalues -- 2.91043 2.96493 2.98213 3.00473 3.03051 Alpha virt. eigenvalues -- 3.05594 3.08345 3.10701 3.13008 3.14572 Alpha virt. eigenvalues -- 3.16301 3.18025 3.18735 3.23376 3.24372 Alpha virt. eigenvalues -- 3.24662 3.27106 3.31192 3.32234 3.34213 Alpha virt. eigenvalues -- 3.38004 3.39917 3.40874 3.42773 3.45169 Alpha virt. eigenvalues -- 3.46069 3.47222 3.47871 3.49095 3.52073 Alpha virt. eigenvalues -- 3.53590 3.55131 3.56640 3.57238 3.57963 Alpha virt. eigenvalues -- 3.59094 3.59935 3.64000 3.66150 3.68109 Alpha virt. eigenvalues -- 3.69929 3.70581 3.76495 3.78484 3.80767 Alpha virt. eigenvalues -- 3.83951 3.85250 3.87373 3.89487 3.91188 Alpha virt. eigenvalues -- 3.91747 3.94146 3.96514 3.99868 4.01066 Alpha virt. eigenvalues -- 4.05781 4.13051 4.16862 4.19734 4.25908 Alpha virt. eigenvalues -- 4.27986 4.33261 4.50582 4.52340 4.57362 Alpha virt. eigenvalues -- 4.66125 4.67466 4.76062 4.78683 4.80021 Alpha virt. eigenvalues -- 4.81615 4.83796 4.88669 5.01977 5.05051 Alpha virt. eigenvalues -- 5.07631 5.08481 5.10617 5.11626 5.11845 Alpha virt. eigenvalues -- 5.13006 5.15922 5.16601 5.20312 5.26560 Alpha virt. eigenvalues -- 5.29914 5.41369 5.46067 5.47179 5.52570 Alpha virt. eigenvalues -- 5.54167 5.56489 5.83894 6.04113 6.09627 Alpha virt. eigenvalues -- 6.19434 6.40173 6.42390 6.71372 6.73372 Alpha virt. eigenvalues -- 6.74896 6.77104 6.79867 6.80969 6.81478 Alpha virt. eigenvalues -- 6.83134 6.84775 6.87201 6.90168 6.92586 Alpha virt. eigenvalues -- 6.93515 6.94296 6.97039 6.99615 7.02249 Alpha virt. eigenvalues -- 7.03018 7.03803 7.11589 7.12790 7.14855 Alpha virt. eigenvalues -- 7.19455 7.22830 7.23302 7.24345 7.25486 Alpha virt. eigenvalues -- 7.27311 7.40286 7.45775 23.70176 24.03755 Alpha virt. eigenvalues -- 24.07061 24.08151 24.12608 24.18143 24.23702 Alpha virt. eigenvalues -- 24.33261 35.63095 35.65845 50.03426 50.04336 Alpha virt. eigenvalues -- 50.07805 50.11797 50.14875 50.15812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.123044 0.139890 0.119109 -0.311200 -0.021482 -0.014292 2 O 0.139890 8.154327 0.100296 0.024373 -0.023963 0.012041 3 C 0.119109 0.100296 10.050459 -1.481602 -2.446790 -0.088584 4 C -0.311200 0.024373 -1.481602 17.734849 -4.385228 0.857923 5 C -0.021482 -0.023963 -2.446790 -4.385228 21.642325 -2.486828 6 C -0.014292 0.012041 -0.088584 0.857923 -2.486828 19.261999 7 C 0.001522 0.010937 -0.856501 -3.128512 -2.983953 -4.379651 8 C -0.013856 0.016138 -0.358697 -0.046631 -1.810770 -6.005314 9 C -0.005423 -0.013693 0.241559 -4.527900 -0.425391 -1.743706 10 H 0.000751 0.001525 0.052341 -0.029703 -0.020448 -0.000473 11 H 0.000029 0.000040 0.007028 0.016623 -0.021584 0.011473 12 N 0.000032 0.000077 0.002205 -0.033008 0.092001 0.327481 13 O 0.000019 0.000018 0.008688 0.039395 0.076741 -0.124652 14 O 0.000028 -0.000023 0.008989 0.065194 -0.027810 0.343762 15 H 0.000096 0.000034 0.004741 -0.001144 -0.098998 0.355390 16 N 0.007100 0.006544 -0.180426 -0.353953 0.087369 0.082214 17 O 0.001539 -0.015529 0.133267 0.239321 -0.527624 0.142580 18 O -0.000582 -0.006097 0.094759 0.121599 -0.126931 -0.102575 19 O -0.010159 -0.080462 0.291712 0.006042 0.063019 0.002287 20 H 0.403595 -0.049870 -0.016677 0.019979 0.019849 -0.000686 21 H 0.416902 -0.036163 0.021504 0.010727 -0.033715 -0.001678 22 H 0.429647 -0.038269 0.000832 -0.015136 0.010212 0.000421 7 8 9 10 11 12 1 C 0.001522 -0.013856 -0.005423 0.000751 0.000029 0.000032 2 O 0.010937 0.016138 -0.013693 0.001525 0.000040 0.000077 3 C -0.856501 -0.358697 0.241559 0.052341 0.007028 0.002205 4 C -3.128512 -0.046631 -4.527900 -0.029703 0.016623 -0.033008 5 C -2.983953 -1.810770 -0.425391 -0.020448 -0.021584 0.092001 6 C -4.379651 -6.005314 -1.743706 -0.000473 0.011473 0.327481 7 C 17.036061 1.385016 -0.380579 0.009010 -0.018222 -0.271813 8 C 1.385016 11.861348 0.615971 -0.024775 0.422250 -0.216740 9 C -0.380579 0.615971 12.208470 0.361901 -0.060780 -0.060266 10 H 0.009010 -0.024775 0.361901 0.480695 -0.003036 -0.000294 11 H -0.018222 0.422250 -0.060780 -0.003036 0.463261 -0.008962 12 N -0.271813 -0.216740 -0.060266 -0.000294 -0.008962 6.374202 13 O -0.475514 0.287264 0.154426 0.000153 0.003979 0.412958 14 O -0.485106 0.057200 0.012051 0.000019 0.000409 0.411645 15 H 0.077518 0.013219 0.009717 0.000044 -0.000095 -0.013209 16 N 0.037299 0.043930 0.028561 0.000012 0.000110 -0.011466 17 O 0.007432 -0.017556 0.080921 0.000108 -0.000001 -0.000890 18 O 0.109945 0.007511 -0.068094 0.000080 0.000002 0.005403 19 O 0.016843 0.001491 -0.047120 0.003644 0.000033 -0.000040 20 H 0.000285 -0.000300 -0.004312 -0.000004 0.000000 0.000000 21 H -0.000840 0.002158 0.004180 0.000005 0.000000 0.000000 22 H 0.000313 -0.001601 -0.001313 0.000043 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000019 0.000028 0.000096 0.007100 0.001539 -0.000582 2 O 0.000018 -0.000023 0.000034 0.006544 -0.015529 -0.006097 3 C 0.008688 0.008989 0.004741 -0.180426 0.133267 0.094759 4 C 0.039395 0.065194 -0.001144 -0.353953 0.239321 0.121599 5 C 0.076741 -0.027810 -0.098998 0.087369 -0.527624 -0.126931 6 C -0.124652 0.343762 0.355390 0.082214 0.142580 -0.102575 7 C -0.475514 -0.485106 0.077518 0.037299 0.007432 0.109945 8 C 0.287264 0.057200 0.013219 0.043930 -0.017556 0.007511 9 C 0.154426 0.012051 0.009717 0.028561 0.080921 -0.068094 10 H 0.000153 0.000019 0.000044 0.000012 0.000108 0.000080 11 H 0.003979 0.000409 -0.000095 0.000110 -0.000001 0.000002 12 N 0.412958 0.411645 -0.013209 -0.011466 -0.000890 0.005403 13 O 7.782934 -0.048662 0.000863 -0.001231 -0.000032 0.000135 14 O -0.048662 7.769018 0.003822 0.006128 0.000133 -0.001779 15 H 0.000863 0.003822 0.426402 -0.004130 -0.000564 0.008571 16 N -0.001231 0.006128 -0.004130 6.672249 0.300757 0.238087 17 O -0.000032 0.000133 -0.000564 0.300757 7.821460 -0.043825 18 O 0.000135 -0.001779 0.008571 0.238087 -0.043825 7.864695 19 O 0.000010 0.000000 0.000015 0.000877 -0.006503 -0.000050 20 H 0.000000 0.000000 0.000000 -0.000101 0.000067 -0.000073 21 H 0.000000 0.000000 0.000000 0.003827 -0.001543 -0.000064 22 H 0.000000 0.000000 0.000000 -0.000635 -0.000231 0.000005 19 20 21 22 1 C -0.010159 0.403595 0.416902 0.429647 2 O -0.080462 -0.049870 -0.036163 -0.038269 3 C 0.291712 -0.016677 0.021504 0.000832 4 C 0.006042 0.019979 0.010727 -0.015136 5 C 0.063019 0.019849 -0.033715 0.010212 6 C 0.002287 -0.000686 -0.001678 0.000421 7 C 0.016843 0.000285 -0.000840 0.000313 8 C 0.001491 -0.000300 0.002158 -0.001601 9 C -0.047120 -0.004312 0.004180 -0.001313 10 H 0.003644 -0.000004 0.000005 0.000043 11 H 0.000033 0.000000 0.000000 0.000000 12 N -0.000040 0.000000 0.000000 0.000000 13 O 0.000010 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 H 0.000015 0.000000 0.000000 0.000000 16 N 0.000877 -0.000101 0.003827 -0.000635 17 O -0.006503 0.000067 -0.001543 -0.000231 18 O -0.000050 -0.000073 -0.000064 0.000005 19 O 8.148313 0.003606 -0.004384 -0.009042 20 H 0.003606 0.499824 -0.020979 -0.022729 21 H -0.004384 -0.020979 0.485163 -0.030101 22 H -0.009042 -0.022729 -0.030101 0.499801 Mulliken charges: 1 1 C -0.266310 2 O -0.202171 3 C 0.291788 4 C 1.177992 5 C -0.550002 6 C -0.449134 7 C 0.288507 8 C -0.217257 9 C -0.379180 10 H 0.168400 11 H 0.187441 12 N -0.009316 13 O -0.117494 14 O -0.115019 15 H 0.217708 16 N 0.036877 17 O -0.113287 18 O -0.100721 19 O -0.380131 20 H 0.168526 21 H 0.185001 22 H 0.177782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264998 2 O -0.202171 3 C 0.291788 4 C 1.177992 5 C -0.550002 6 C -0.231426 7 C 0.288507 8 C -0.029817 9 C -0.210779 12 N -0.009316 13 O -0.117494 14 O -0.115019 16 N 0.036877 17 O -0.113287 18 O -0.100721 19 O -0.380131 Electronic spatial extent (au): = 3826.6995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1456 Y= -2.6219 Z= 1.4685 Tot= 3.6925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.0886 YY= -94.7317 ZZ= -91.8067 XY= -0.6381 XZ= -8.5680 YZ= -3.1299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5463 YY= 0.8107 ZZ= 3.7357 XY= -0.6381 XZ= -8.5680 YZ= -3.1299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -154.2803 YYY= -22.4832 ZZZ= 3.0183 XYY= 15.8409 XXY= 3.9226 XXZ= 22.3410 XZZ= 4.5911 YZZ= 8.0133 YYZ= 3.8044 XYZ= 5.9046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3653.7640 YYYY= -1068.7944 ZZZZ= -210.1840 XXXY= 3.0761 XXXZ= -115.2552 YYYX= -1.7927 YYYZ= -16.4405 ZZZX= -3.2412 ZZZY= -1.1660 XXYY= -810.7804 XXZZ= -595.5598 YYZZ= -218.9194 XXYZ= -17.6154 YYXZ= -23.3328 ZZXY= -6.7232 N-N= 1.101150793755D+03 E-N=-4.237335359182D+03 KE= 8.662936916506D+02 1\1\GINC-COMPUTE-0-4\SP\RM062X\6-311+G(2d,p)\C8H6N2O6\ZDANOVSKAIA\18-M ay-2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\11. o,p-dinit romethyl benzoate\\0,1\C\O,1,1.433090378\C,2,1.328708402,1,114.8969923 \C,3,1.502012546,2,111.2644764,1,175.5927284,0\C,4,1.389275681,3,123.7 005185,2,-51.22666626,0\C,5,1.379462308,4,122.4864517,3,176.1143241,0\ C,6,1.381714053,5,117.0905346,4,1.17673715,0\C,7,1.382548324,6,122.715 222,5,0.1575548,0\C,4,1.38871874,5,118.4672106,6,-1.78716479,0\H,9,1.0 82204243,4,118.7324345,5,-179.1209627,0\H,8,1.080711323,9,121.7863113, 4,179.9288521,0\N,7,1.477675968,6,118.315124,5,179.4552636,0\O,12,1.21 0863497,7,117.1333164,6,179.8179562,0\O,12,1.210216178,7,117.2223534,6 ,-0.16139275,0\H,6,1.080879551,7,121.5542618,8,-179.042202,0\N,5,1.475 418832,6,117.1634878,7,-175.19918,0\O,16,1.21110227,5,116.8411682,6,14 4.976343,0\O,16,1.209669971,5,117.1114376,6,-33.12305242,0\O,3,1.19675 1034,4,123.0251677,5,132.523337,0\H,1,1.085160023,2,105.6019059,3,179. 572152,0\H,1,1.089220116,2,109.3885432,3,-61.02576368,0\H,1,1.08851492 1,2,110.1045943,3,59.61824597,0\\Version=EM64L-G09RevD.01\State=1-A\HF =-869.0526354\RMSD=8.783e-09\Dipole=0.0944771,-1.1120957,-0.9299595\Qu adrupole=0.3865582,3.0829376,-3.4694959,1.5611088,5.3447456,3.7576402\ PG=C01 [X(C8H6N2O6)]\\@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 1 hours 23 minutes 54.4 seconds. File lengths (MBytes): RWF= 125 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 19:15:16 2017.