Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124433/Gau-13739.inp" -scrdir="/scratch/webmo-13362/124433/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13740. 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,m-2,3-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 H 7 B11 6 A10 5 D9 0 N 6 B12 7 A11 8 D10 0 O 13 B13 6 A12 7 D11 0 O 13 B14 6 A13 7 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 1.43267 B2 1.32572 B3 1.50145 B4 1.38807 B5 1.38544 B6 1.3827 B7 1.38533 B8 1.39167 B9 1.08256 B10 1.0815 B11 1.08135 B12 1.47451 B13 1.20868 B14 1.21058 B15 1.47899 B16 1.20545 B17 1.20567 B18 1.19917 B19 1.0851 B20 1.08863 B21 1.08857 A1 115.50961 A2 112.38614 A3 124.22061 A4 119.84096 A5 121.11286 A6 119.25543 A7 118.92003 A8 117.69245 A9 120.23294 A10 118.59128 A11 117.52246 A12 117.1739 A13 116.70312 A14 120.35047 A15 116.27765 A16 116.32583 A17 122.50317 A18 105.48456 A19 109.73184 A20 109.85651 D1 177.43766 D2 -28.84689 D3 177.95885 D4 -0.30018 D5 1.48449 D6 -1.42655 D7 -178.50249 D8 179.38003 D9 -179.54069 D10 -175.94299 D11 150.00168 D12 -28.35838 D13 179.28155 D14 111.42994 D15 -69.61167 D16 153.36898 D17 -178.49847 D18 -58.91914 D19 61.6828 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 1.432672 3 6 0 1.196477 0.000000 2.003609 4 6 0 1.115264 0.062066 3.501575 5 6 0 0.080017 0.664663 4.202922 6 6 0 0.075156 0.632279 5.587980 7 6 0 1.084921 0.001922 6.291461 8 6 0 2.133054 -0.579411 5.596765 9 6 0 2.148857 -0.540172 4.212728 10 1 0 2.958402 -0.982395 3.646148 11 1 0 2.937607 -1.059325 6.137153 12 1 0 1.036518 -0.005182 7.371701 13 7 0 -0.973129 1.316844 6.366849 14 8 0 -1.498265 2.279674 5.858816 15 8 0 -1.205039 0.877446 7.470776 16 7 0 -1.016935 1.330002 3.467106 17 8 0 -0.728842 2.343316 2.881189 18 8 0 -2.092780 0.787104 3.505358 19 8 0 2.239491 -0.082907 1.417722 20 1 0 -1.045358 0.027402 -0.289700 21 1 0 0.529005 0.877604 -0.367543 22 1 0 0.485668 -0.901335 -0.369751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432672 0.000000 3 C 2.333668 1.325717 0.000000 4 C 3.675418 2.351175 1.501449 0.000000 5 C 4.255906 2.849994 2.554455 1.388074 0.000000 6 C 5.624140 4.203809 3.808524 2.400011 1.385445 7 C 6.384320 4.978442 4.289304 2.790699 2.410613 8 C 6.017426 4.714372 3.758146 2.416032 2.775875 9 C 4.759879 3.555008 2.465567 1.391669 2.394123 10 H 4.797045 3.823182 2.601425 2.123431 3.362722 11 H 6.885953 5.646578 4.608675 3.394808 3.857357 12 H 7.444217 6.028802 5.370477 3.871511 3.377091 13 N 6.574027 5.198766 5.047686 3.761070 2.493398 14 O 6.462773 5.199275 5.226966 4.159917 2.800217 15 O 7.618040 6.219384 6.035488 4.669391 3.517885 16 N 3.850180 2.634764 2.968151 2.480952 1.478987 17 O 3.784652 2.849656 3.157235 2.998285 2.284537 18 O 4.157740 3.048818 3.700540 3.288958 2.285308 19 O 2.651817 2.241075 1.199173 2.372203 3.602712 20 H 1.085104 2.014966 3.207155 4.363858 4.675064 21 H 1.088633 2.071426 2.614970 3.997358 4.597400 22 H 1.088574 2.072923 2.636379 4.038775 4.850386 6 7 8 9 10 6 C 0.000000 7 C 1.382700 0.000000 8 C 2.388140 1.385328 0.000000 9 C 2.750672 2.397282 1.384684 0.000000 10 H 3.832883 3.387697 2.156038 1.082560 0.000000 11 H 3.369976 2.140678 1.081500 2.143609 2.492279 12 H 2.124201 1.081347 2.163915 3.391552 4.304454 13 N 1.474506 2.443414 3.719837 4.223215 5.305248 14 O 2.294105 3.471050 4.629203 4.895165 5.949696 15 O 2.289963 2.720522 4.096000 4.886015 5.951557 16 N 2.485475 3.762788 4.254848 3.751765 4.602449 17 O 3.301633 4.516838 4.909902 4.285867 5.024071 18 O 3.010189 4.298449 4.909076 4.500392 5.354007 19 O 4.752566 5.009347 4.209779 2.833613 2.508345 20 H 6.014029 6.917400 6.717216 5.549505 5.704444 21 H 5.977827 6.739302 6.345773 5.060917 5.046908 22 H 6.165635 6.748832 6.198131 4.888328 4.716824 11 12 13 14 15 11 H 0.000000 12 H 2.499893 0.000000 13 N 4.581790 2.606944 0.000000 14 O 5.559078 3.732896 1.208680 0.000000 15 O 4.763523 2.411104 1.210582 2.156535 0.000000 16 N 5.336331 4.609256 2.900104 2.617982 4.033555 17 O 5.968427 5.366250 3.641861 3.076089 4.841472 18 O 5.969962 5.036748 3.118073 2.849557 4.064577 19 O 4.869680 6.074788 6.064165 6.267051 7.030400 20 H 7.638679 7.939290 6.780673 6.563695 7.808525 21 H 7.201675 7.805945 6.913854 6.696504 8.027836 22 H 6.955341 7.812593 7.240870 7.269791 8.215621 16 17 18 19 20 16 N 0.000000 17 O 1.205447 0.000000 18 O 1.205672 2.161414 0.000000 19 O 4.098853 4.103571 4.887098 0.000000 20 H 3.976326 3.939311 4.009577 3.703741 0.000000 21 H 4.159222 3.779517 4.677746 2.652455 1.790956 22 H 4.685953 4.750937 4.951333 2.634537 1.792485 21 22 21 H 0.000000 22 H 1.779468 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 -3.807490 -0.985345 -0.441636 2 8 0 -2.439561 -0.561918 -0.486684 3 6 0 -2.184486 0.606639 0.085101 4 6 0 -0.723853 0.952763 0.051938 5 6 0 0.300391 0.015958 0.043588 6 6 0 1.618467 0.436245 -0.030517 7 6 0 1.936971 1.779806 -0.103038 8 6 0 0.919610 2.719499 -0.070056 9 6 0 -0.398966 2.305484 0.015371 10 1 0 -1.212239 3.019262 0.047684 11 1 0 1.158009 3.773721 -0.107783 12 1 0 2.978907 2.061913 -0.167039 13 7 0 2.733985 -0.526494 0.023542 14 8 0 2.541777 -1.561253 0.617880 15 8 0 3.768692 -0.190579 -0.507542 16 7 0 -0.021835 -1.426212 0.104569 17 8 0 -0.476877 -1.827803 1.146089 18 8 0 0.182153 -2.062559 -0.898973 19 8 0 -3.011009 1.343443 0.545530 20 1 0 -3.825961 -1.957189 -0.923952 21 1 0 -4.135765 -1.058247 0.593759 22 1 0 -4.433257 -0.271469 -0.974356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9411648 0.4479281 0.3261015 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 1138.8323639386 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= 1.43D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.81D-07 NBFU= 466 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) = -869.042482882 A.U. after 17 cycles NFock= 17 Conv=0.41D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 466 NBasis= 468 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 466 NOA= 58 NOB= 58 NVA= 408 NVB= 408 **** Warning!!: The largest alpha MO coefficient is 0.17545962D+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= 7.89D-13 3.33D-08 XBig12= 2.96D+02 4.80D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.89D-13 3.33D-08 XBig12= 1.87D+00 3.14D-01. 3 vectors produced by pass 2 Test12= 7.89D-13 3.33D-08 XBig12= 4.88D-02 7.84D-02. 3 vectors produced by pass 3 Test12= 7.89D-13 3.33D-08 XBig12= 1.28D-03 1.19D-02. 3 vectors produced by pass 4 Test12= 7.89D-13 3.33D-08 XBig12= 2.87D-05 1.15D-03. 3 vectors produced by pass 5 Test12= 7.89D-13 3.33D-08 XBig12= 3.76D-07 1.24D-04. 3 vectors produced by pass 6 Test12= 7.89D-13 3.33D-08 XBig12= 8.92D-09 2.69D-05. 3 vectors produced by pass 7 Test12= 7.89D-13 3.33D-08 XBig12= 2.08D-10 2.34D-06. 3 vectors produced by pass 8 Test12= 7.89D-13 3.33D-08 XBig12= 3.87D-12 3.39D-07. 1 vectors produced by pass 9 Test12= 7.89D-13 3.33D-08 XBig12= 4.62D-14 4.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 28 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 132.2611 Anisotropy = 72.5517 XX= 170.8492 YX= 22.7761 ZX= -0.4024 XY= 28.2884 YY= 113.7992 ZY= -6.6778 XZ= 2.4295 YZ= -5.4748 ZZ= 112.1349 Eigenvalues: 100.8156 115.3388 180.6289 2 O Isotropic = 129.8840 Anisotropy = 167.6809 XX= -61.3460 YX= -38.8427 ZX= 30.8400 XY= 105.3042 YY= 229.2197 ZY= -20.2155 XZ= 100.4076 YZ= -8.3248 ZZ= 221.7783 Eigenvalues: -79.9013 227.8820 241.6713 3 C Isotropic = 9.3851 Anisotropy = 98.0657 XX= -27.9475 YX= -61.7648 ZX= -18.7029 XY= -86.5267 YY= 1.3743 ZY= -28.9277 XZ= -30.4595 YZ= -40.0928 ZZ= 54.7283 Eigenvalues: -99.7503 53.1433 74.7622 4 C Isotropic = 40.6288 Anisotropy = 174.2357 XX= -43.0807 YX= 1.8330 ZX= 6.3121 XY= -21.5825 YY= 10.6508 ZY= 5.6554 XZ= 8.1360 YZ= 30.9282 ZZ= 154.3163 Eigenvalues: -45.3843 10.4848 156.7859 5 C Isotropic = 19.6065 Anisotropy = 135.7325 XX= -9.8215 YX= -6.9646 ZX= 0.0152 XY= -19.4354 YY= -39.7543 ZY= 7.8937 XZ= -17.1906 YZ= 15.5874 ZZ= 108.3954 Eigenvalues: -45.1649 -6.1104 110.0948 6 C Isotropic = 25.2039 Anisotropy = 124.2610 XX= -25.7846 YX= 13.0172 ZX= 2.7458 XY= 42.3546 YY= -5.3410 ZY= 4.4229 XZ= -12.7555 YZ= -24.3147 ZZ= 106.7373 Eigenvalues: -45.0920 12.6592 108.0446 7 C Isotropic = 37.8650 Anisotropy = 205.8275 XX= -58.0530 YX= -32.9949 ZX= 11.7208 XY= -11.5776 YY= -2.8459 ZY= 7.3704 XZ= 9.6333 YZ= 3.0739 ZZ= 174.4939 Eigenvalues: -66.5051 5.0169 175.0833 8 C Isotropic = 37.4102 Anisotropy = 215.5405 XX= 11.9843 YX= -20.4602 ZX= 10.3329 XY= -17.6336 YY= -80.0518 ZY= 7.2995 XZ= 10.3182 YZ= 8.5006 ZZ= 180.2982 Eigenvalues: -84.1991 15.3259 181.1039 9 C Isotropic = 28.6127 Anisotropy = 223.9910 XX= -44.2128 YX= 51.1670 ZX= 9.6498 XY= 44.7912 YY= -46.9553 ZY= 3.1325 XZ= 14.5689 YZ= 6.9617 ZZ= 177.0063 Eigenvalues: -93.6690 1.5672 177.9401 10 H Isotropic = 22.5452 Anisotropy = 9.1895 XX= 24.2399 YX= 4.0847 ZX= -0.6685 XY= 4.1999 YY= 24.5981 ZY= -0.0347 XZ= -1.3774 YZ= -0.8405 ZZ= 18.7976 Eigenvalues: 18.5803 20.3838 28.6716 11 H Isotropic = 23.6955 Anisotropy = 5.9107 XX= 27.4163 YX= -0.9175 ZX= -0.4883 XY= -0.9845 YY= 22.8540 ZY= -0.0530 XZ= -0.4100 YZ= 0.1263 ZZ= 20.8163 Eigenvalues: 20.7854 22.6651 27.6360 12 H Isotropic = 22.8804 Anisotropy = 6.1794 XX= 22.4135 YX= -1.7737 ZX= -0.6896 XY= -1.7802 YY= 26.2603 ZY= -0.4027 XZ= -1.0890 YZ= 0.9004 ZZ= 19.9675 Eigenvalues: 19.6608 21.9804 27.0001 13 N Isotropic = -175.1110 Anisotropy = 340.5186 XX= -269.4675 YX= 103.1709 ZX= 63.8066 XY= 101.0238 YY= -221.3015 ZY= 101.0493 XZ= 79.3642 YZ= 114.0716 ZZ= -34.5641 Eigenvalues: -350.7597 -226.4747 51.9014 14 O Isotropic = -415.7900 Anisotropy = 847.1846 XX= -522.2392 YX= 135.1880 ZX= 173.7003 XY= -94.6440 YY= -573.4806 ZY= 389.3989 XZ= 329.7316 YZ= 367.1212 ZZ= -151.6501 Eigenvalues: -841.6971 -554.6726 148.9997 15 O Isotropic = -383.8666 Anisotropy = 809.9287 XX= -579.5105 YX= -96.1930 ZX= 300.9132 XY= 121.6798 YY= -468.7487 ZY= 261.9288 XZ= 227.2683 YZ= 370.2322 ZZ= -103.3407 Eigenvalues: -768.9075 -538.7783 156.0858 16 N Isotropic = -182.0036 Anisotropy = 346.5840 XX= 3.3991 YX= -84.3874 ZX= 78.2435 XY= -82.3498 YY= -344.5986 ZY= -12.2684 XZ= 84.9952 YZ= -12.4930 ZZ= -204.8111 Eigenvalues: -363.7953 -231.2678 49.0525 17 O Isotropic = -440.7584 Anisotropy = 863.5053 XX= 4.3725 YX= -96.4743 ZX= 305.5124 XY= -186.3453 YY= -534.6431 ZY= 92.9144 XZ= 288.0867 YZ= -171.4851 ZZ= -792.0047 Eigenvalues: -890.6053 -566.5818 134.9118 18 O Isotropic = -448.3645 Anisotropy = 870.3549 XX= 18.4529 YX= -169.2106 ZX= 212.7726 XY= -65.2459 YY= -559.2966 ZY= -248.1644 XZ= 331.0847 YZ= 5.3728 ZZ= -804.2497 Eigenvalues: -906.8812 -570.0843 131.8722 19 O Isotropic = -150.0004 Anisotropy = 692.4548 XX= -324.7528 YX= 40.4863 ZX= 98.4789 XY= 9.1101 YY= -260.4724 ZY= -285.7315 XZ= 110.5260 YZ= -325.5889 ZZ= 135.2240 Eigenvalues: -465.5555 -296.0818 311.6361 20 H Isotropic = 28.3101 Anisotropy = 7.4004 XX= 29.4729 YX= 3.4974 ZX= 1.2516 XY= 1.7668 YY= 30.2028 ZY= 2.4065 XZ= 0.6644 YZ= 2.3627 ZZ= 25.2545 Eigenvalues: 24.2901 27.3965 33.2437 21 H Isotropic = 28.1616 Anisotropy = 8.1259 XX= 30.1630 YX= 1.7861 ZX= -3.7863 XY= 3.0538 YY= 26.4044 ZY= -2.1783 XZ= -2.3269 YZ= -1.4855 ZZ= 27.9176 Eigenvalues: 25.1051 25.8009 33.5789 22 H Isotropic = 28.1115 Anisotropy = 8.5178 XX= 32.1290 YX= -1.5994 ZX= 2.9971 XY= 0.4261 YY= 26.1096 ZY= -0.6588 XZ= 3.9205 YZ= -0.7316 ZZ= 26.0960 Eigenvalues: 24.4285 26.1161 33.7900 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.70105 -19.68937 -19.68790 -19.68574 -19.68558 Alpha occ. eigenvalues -- -19.64552 -15.03050 -15.02652 -10.71068 -10.66116 Alpha occ. eigenvalues -- -10.65322 -10.61965 -10.61001 -10.60955 -10.60450 Alpha occ. eigenvalues -- -10.60054 -1.40561 -1.39839 -1.27415 -1.21811 Alpha occ. eigenvalues -- -1.21542 -1.17909 -1.05412 -0.95553 -0.94972 Alpha occ. eigenvalues -- -0.87182 -0.84834 -0.81172 -0.76225 -0.72143 Alpha occ. eigenvalues -- -0.69947 -0.68047 -0.66376 -0.66050 -0.64648 Alpha occ. eigenvalues -- -0.63783 -0.62807 -0.62435 -0.60052 -0.59478 Alpha occ. eigenvalues -- -0.59117 -0.57182 -0.52954 -0.51827 -0.49937 Alpha occ. eigenvalues -- -0.49267 -0.48445 -0.45937 -0.42411 -0.42187 Alpha occ. eigenvalues -- -0.41533 -0.41437 -0.40728 -0.40456 -0.39421 Alpha occ. eigenvalues -- -0.39362 -0.36912 -0.36417 Alpha virt. eigenvalues -- -0.07912 -0.06164 -0.03667 -0.00419 -0.00267 Alpha virt. eigenvalues -- 0.01202 0.02159 0.02602 0.03336 0.04466 Alpha virt. eigenvalues -- 0.04703 0.05245 0.05398 0.05484 0.06877 Alpha virt. eigenvalues -- 0.07861 0.08544 0.08953 0.09791 0.10771 Alpha virt. eigenvalues -- 0.11124 0.11360 0.12335 0.12726 0.13169 Alpha virt. eigenvalues -- 0.13631 0.13720 0.14703 0.15341 0.16083 Alpha virt. eigenvalues -- 0.16529 0.17251 0.18292 0.18670 0.18703 Alpha virt. eigenvalues -- 0.19086 0.19382 0.20238 0.20433 0.20632 Alpha virt. eigenvalues -- 0.20971 0.21343 0.21723 0.22394 0.22879 Alpha virt. eigenvalues -- 0.23299 0.23824 0.24396 0.24939 0.25683 Alpha virt. eigenvalues -- 0.26272 0.26508 0.27174 0.28005 0.28498 Alpha virt. eigenvalues -- 0.29234 0.29620 0.30247 0.30753 0.30949 Alpha virt. eigenvalues -- 0.31820 0.31915 0.32582 0.33153 0.33829 Alpha virt. eigenvalues -- 0.34155 0.34730 0.35392 0.35773 0.36873 Alpha virt. eigenvalues -- 0.37518 0.37798 0.37969 0.38656 0.39928 Alpha virt. eigenvalues -- 0.40945 0.41327 0.42053 0.42671 0.44009 Alpha virt. eigenvalues -- 0.44474 0.44883 0.45389 0.46238 0.47324 Alpha virt. eigenvalues -- 0.48771 0.49199 0.50494 0.51389 0.52443 Alpha virt. eigenvalues -- 0.52953 0.53559 0.54463 0.55340 0.56041 Alpha virt. eigenvalues -- 0.56966 0.57492 0.59110 0.59476 0.59727 Alpha virt. eigenvalues -- 0.62075 0.62531 0.63437 0.63574 0.64578 Alpha virt. eigenvalues -- 0.65999 0.66511 0.67253 0.68561 0.69722 Alpha virt. eigenvalues -- 0.70477 0.71311 0.71977 0.73251 0.74248 Alpha virt. eigenvalues -- 0.74310 0.75490 0.76448 0.78234 0.78431 Alpha virt. eigenvalues -- 0.79908 0.80044 0.80554 0.81624 0.83182 Alpha virt. eigenvalues -- 0.84007 0.84517 0.85295 0.86159 0.87766 Alpha virt. eigenvalues -- 0.88494 0.88718 0.89484 0.92121 0.92805 Alpha virt. eigenvalues -- 0.94182 0.95305 0.96319 0.97911 0.98889 Alpha virt. eigenvalues -- 1.00973 1.02104 1.02665 1.03538 1.04851 Alpha virt. eigenvalues -- 1.07894 1.08808 1.09383 1.10263 1.11757 Alpha virt. eigenvalues -- 1.11890 1.13371 1.14424 1.14591 1.16546 Alpha virt. eigenvalues -- 1.17421 1.18245 1.18635 1.19317 1.20105 Alpha virt. eigenvalues -- 1.20618 1.21360 1.22165 1.23090 1.23850 Alpha virt. eigenvalues -- 1.25180 1.26152 1.26431 1.27557 1.28228 Alpha virt. eigenvalues -- 1.29168 1.29811 1.31225 1.32824 1.33013 Alpha virt. eigenvalues -- 1.33746 1.34524 1.35702 1.36644 1.38049 Alpha virt. eigenvalues -- 1.38818 1.41887 1.42428 1.42898 1.46977 Alpha virt. eigenvalues -- 1.48028 1.50403 1.51327 1.52776 1.53313 Alpha virt. eigenvalues -- 1.55036 1.56520 1.58071 1.59778 1.60575 Alpha virt. eigenvalues -- 1.62962 1.63453 1.65779 1.65967 1.67064 Alpha virt. eigenvalues -- 1.69153 1.69795 1.71667 1.73443 1.73683 Alpha virt. eigenvalues -- 1.74361 1.77371 1.78412 1.79505 1.79823 Alpha virt. eigenvalues -- 1.82247 1.83374 1.84790 1.84954 1.86914 Alpha virt. eigenvalues -- 1.89125 1.90630 1.91532 1.93438 1.94980 Alpha virt. eigenvalues -- 1.97355 1.99885 2.01049 2.02824 2.03937 Alpha virt. eigenvalues -- 2.05275 2.09814 2.14131 2.16883 2.18123 Alpha virt. eigenvalues -- 2.19173 2.20635 2.21635 2.24375 2.26537 Alpha virt. eigenvalues -- 2.29324 2.30109 2.31898 2.33640 2.36848 Alpha virt. eigenvalues -- 2.37628 2.38348 2.41803 2.50555 2.52682 Alpha virt. eigenvalues -- 2.53960 2.55557 2.58616 2.60602 2.62047 Alpha virt. eigenvalues -- 2.62428 2.65093 2.67656 2.68238 2.70085 Alpha virt. eigenvalues -- 2.71536 2.72533 2.74413 2.74904 2.76980 Alpha virt. eigenvalues -- 2.77532 2.78688 2.82273 2.87767 2.90618 Alpha virt. eigenvalues -- 2.96368 3.01122 3.02143 3.03584 3.07304 Alpha virt. eigenvalues -- 3.09144 3.11809 3.14392 3.14517 3.16768 Alpha virt. eigenvalues -- 3.19367 3.21328 3.22015 3.23866 3.25989 Alpha virt. eigenvalues -- 3.28636 3.30356 3.32971 3.34731 3.38052 Alpha virt. eigenvalues -- 3.39236 3.42277 3.43173 3.44057 3.44903 Alpha virt. eigenvalues -- 3.46597 3.49022 3.50095 3.52425 3.53278 Alpha virt. eigenvalues -- 3.55433 3.56077 3.57186 3.57507 3.59883 Alpha virt. eigenvalues -- 3.61628 3.62879 3.66157 3.69630 3.70615 Alpha virt. eigenvalues -- 3.73656 3.75743 3.78277 3.79837 3.81844 Alpha virt. eigenvalues -- 3.86304 3.88092 3.91071 3.91189 3.94286 Alpha virt. eigenvalues -- 3.95756 3.99353 4.01031 4.03918 4.05939 Alpha virt. eigenvalues -- 4.15664 4.19350 4.21756 4.26233 4.32248 Alpha virt. eigenvalues -- 4.38146 4.46957 4.51094 4.58396 4.60462 Alpha virt. eigenvalues -- 4.73723 4.78068 4.79460 4.83036 4.84898 Alpha virt. eigenvalues -- 4.87399 4.95582 4.96006 5.00214 5.05554 Alpha virt. eigenvalues -- 5.07044 5.10409 5.13623 5.14827 5.15981 Alpha virt. eigenvalues -- 5.17094 5.18917 5.23644 5.25122 5.29359 Alpha virt. eigenvalues -- 5.35047 5.42433 5.48088 5.48872 5.51308 Alpha virt. eigenvalues -- 5.60052 5.89063 6.05960 6.07718 6.19098 Alpha virt. eigenvalues -- 6.40268 6.42616 6.73640 6.74461 6.77344 Alpha virt. eigenvalues -- 6.78214 6.79749 6.80781 6.81874 6.84488 Alpha virt. eigenvalues -- 6.86270 6.88161 6.91977 6.92647 6.94154 Alpha virt. eigenvalues -- 6.97144 6.99111 7.02114 7.02957 7.04762 Alpha virt. eigenvalues -- 7.06970 7.12197 7.13412 7.16888 7.19452 Alpha virt. eigenvalues -- 7.23349 7.25014 7.25156 7.26403 7.28857 Alpha virt. eigenvalues -- 7.40625 7.46539 23.69679 24.02162 24.07068 Alpha virt. eigenvalues -- 24.07486 24.15218 24.19126 24.20673 24.32599 Alpha virt. eigenvalues -- 35.62710 35.72956 50.03757 50.06412 50.09233 Alpha virt. eigenvalues -- 50.12685 50.13396 50.14678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086597 0.153702 0.138467 -0.166916 -0.200036 -0.019823 2 O 0.153702 8.278134 0.079904 0.036541 -0.026689 -0.010769 3 C 0.138467 0.079904 10.009627 -1.573972 -0.906331 -1.283946 4 C -0.166916 0.036541 -1.573972 13.784814 -5.443785 -1.549974 5 C -0.200036 -0.026689 -0.906331 -5.443785 22.833812 1.276413 6 C -0.019823 -0.010769 -1.283946 -1.549974 1.276413 10.900867 7 C 0.007537 -0.003238 0.113187 1.881992 -5.558934 -3.098776 8 C -0.008064 -0.005347 -0.280081 -0.980102 2.146582 -0.391962 9 C 0.024279 -0.012124 -1.016234 -0.673675 -7.120808 0.394635 10 H 0.001150 0.001388 0.061782 -0.028013 -0.012442 -0.011037 11 H 0.000019 0.000043 0.004642 0.014876 -0.012794 0.008552 12 H 0.000001 0.000011 0.003554 0.005678 0.028158 -0.007155 13 N -0.000206 -0.000016 0.014449 -0.128121 0.045431 -0.244597 14 O 0.000221 0.000438 0.029101 0.133984 -0.044066 -0.136918 15 O -0.000021 -0.000101 0.007737 -0.009021 0.035880 0.025300 16 N -0.008770 -0.004995 -0.423507 0.315264 -0.880260 0.277065 17 O 0.011071 -0.019770 0.043309 0.175953 -0.302086 -0.011881 18 O -0.001808 0.004702 0.145626 -0.231959 0.490957 -0.171629 19 O -0.011622 -0.074616 0.360217 -0.154301 -0.183729 0.005679 20 H 0.399946 -0.053055 -0.002201 0.019309 0.004788 0.001255 21 H 0.417604 -0.042389 0.011611 0.011301 -0.020928 0.001092 22 H 0.435853 -0.047653 0.012227 -0.017836 0.024406 -0.001100 7 8 9 10 11 12 1 C 0.007537 -0.008064 0.024279 0.001150 0.000019 0.000001 2 O -0.003238 -0.005347 -0.012124 0.001388 0.000043 0.000011 3 C 0.113187 -0.280081 -1.016234 0.061782 0.004642 0.003554 4 C 1.881992 -0.980102 -0.673675 -0.028013 0.014876 0.005678 5 C -5.558934 2.146582 -7.120808 -0.012442 -0.012794 0.028158 6 C -3.098776 -0.391962 0.394635 -0.011037 0.008552 -0.007155 7 C 11.653342 -0.905708 1.327064 0.004082 -0.004527 0.360979 8 C -0.905708 7.145251 -0.706436 -0.045526 0.358930 -0.016516 9 C 1.327064 -0.706436 13.282278 0.378840 -0.021147 -0.019524 10 H 0.004082 -0.045526 0.378840 0.475180 -0.003748 -0.000173 11 H -0.004527 0.358930 -0.021147 -0.003748 0.511582 -0.003803 12 H 0.360979 -0.016516 -0.019524 -0.000173 -0.003803 0.470679 13 N 0.113367 0.009965 0.020363 0.000202 -0.000341 -0.005499 14 O 0.128318 -0.028944 -0.039156 -0.000022 0.000079 -0.000836 15 O -0.151315 0.107506 -0.001424 -0.000003 0.000092 0.007833 16 N 0.159890 -0.016813 0.167494 -0.000689 0.000076 -0.000822 17 O 0.036550 -0.021484 0.148837 0.000112 -0.000006 0.000089 18 O -0.017782 0.012980 -0.125190 0.000143 -0.000014 0.000122 19 O 0.022666 0.027153 0.212060 0.005616 0.000052 -0.000002 20 H 0.000153 0.000246 0.001807 -0.000002 0.000000 0.000000 21 H 0.000769 -0.000361 0.002291 0.000006 0.000000 0.000000 22 H -0.000938 -0.000647 -0.021870 0.000055 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000206 0.000221 -0.000021 -0.008770 0.011071 -0.001808 2 O -0.000016 0.000438 -0.000101 -0.004995 -0.019770 0.004702 3 C 0.014449 0.029101 0.007737 -0.423507 0.043309 0.145626 4 C -0.128121 0.133984 -0.009021 0.315264 0.175953 -0.231959 5 C 0.045431 -0.044066 0.035880 -0.880260 -0.302086 0.490957 6 C -0.244597 -0.136918 0.025300 0.277065 -0.011881 -0.171629 7 C 0.113367 0.128318 -0.151315 0.159890 0.036550 -0.017782 8 C 0.009965 -0.028944 0.107506 -0.016813 -0.021484 0.012980 9 C 0.020363 -0.039156 -0.001424 0.167494 0.148837 -0.125190 10 H 0.000202 -0.000022 -0.000003 -0.000689 0.000112 0.000143 11 H -0.000341 0.000079 0.000092 0.000076 -0.000006 -0.000014 12 H -0.005499 -0.000836 0.007833 -0.000822 0.000089 0.000122 13 N 6.671604 0.244777 0.246644 -0.112941 0.027902 0.031519 14 O 0.244777 7.896454 -0.036249 0.010232 -0.016157 -0.001605 15 O 0.246644 -0.036249 7.881384 0.005859 0.002157 -0.007270 16 N -0.112941 0.010232 0.005859 7.050448 0.219590 0.191455 17 O 0.027902 -0.016157 0.002157 0.219590 7.826450 -0.042050 18 O 0.031519 -0.001605 -0.007270 0.191455 -0.042050 7.833717 19 O -0.000078 0.000018 -0.000012 0.008189 0.000804 -0.001015 20 H 0.000003 0.000001 0.000000 0.000168 -0.000577 0.000576 21 H -0.000051 0.000003 0.000000 0.002831 -0.001176 -0.000021 22 H 0.000013 -0.000001 0.000000 -0.001973 -0.000168 0.000164 19 20 21 22 1 C -0.011622 0.399946 0.417604 0.435853 2 O -0.074616 -0.053055 -0.042389 -0.047653 3 C 0.360217 -0.002201 0.011611 0.012227 4 C -0.154301 0.019309 0.011301 -0.017836 5 C -0.183729 0.004788 -0.020928 0.024406 6 C 0.005679 0.001255 0.001092 -0.001100 7 C 0.022666 0.000153 0.000769 -0.000938 8 C 0.027153 0.000246 -0.000361 -0.000647 9 C 0.212060 0.001807 0.002291 -0.021870 10 H 0.005616 -0.000002 0.000006 0.000055 11 H 0.000052 0.000000 0.000000 0.000000 12 H -0.000002 0.000000 0.000000 0.000000 13 N -0.000078 0.000003 -0.000051 0.000013 14 O 0.000018 0.000001 0.000003 -0.000001 15 O -0.000012 0.000000 0.000000 0.000000 16 N 0.008189 0.000168 0.002831 -0.001973 17 O 0.000804 -0.000577 -0.001176 -0.000168 18 O -0.001015 0.000576 -0.000021 0.000164 19 O 8.213949 0.003233 -0.006112 -0.010474 20 H 0.003233 0.493256 -0.021738 -0.022196 21 H -0.006112 -0.021738 0.489763 -0.029107 22 H -0.010474 -0.022196 -0.029107 0.504086 Mulliken charges: 1 1 C -0.259181 2 O -0.254098 3 C 0.450834 4 C 0.577965 5 C -0.173539 6 C 0.048710 7 C -0.068677 8 C -0.400620 9 C -0.202361 10 H 0.173098 11 H 0.147436 12 H 0.177226 13 N 0.065609 14 O -0.139672 15 O -0.114976 16 N 0.042208 17 O -0.077470 18 O -0.111616 19 O -0.417673 20 H 0.175028 21 H 0.184613 22 H 0.177158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.277617 2 O -0.254098 3 C 0.450834 4 C 0.577965 5 C -0.173539 6 C 0.048710 7 C 0.108548 8 C -0.253183 9 C -0.029263 13 N 0.065609 14 O -0.139672 15 O -0.114976 16 N 0.042208 17 O -0.077470 18 O -0.111616 19 O -0.417673 Electronic spatial extent (au): = 3247.7123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9859 Y= 4.6980 Z= -1.0362 Tot= 5.2047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.1961 YY= -87.5214 ZZ= -93.8582 XY= 14.6952 XZ= 5.4591 YZ= -0.2881 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3376 YY= 3.3372 ZZ= -2.9996 XY= 14.6952 XZ= 5.4591 YZ= -0.2881 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.3533 YYY= 27.2270 ZZZ= 0.3260 XYY= 6.1995 XXY= -18.2944 XXZ= -9.3160 XZZ= -1.9727 YZZ= -7.8883 YYZ= -6.1252 XYZ= 4.0531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2633.9079 YYYY= -1155.1378 ZZZZ= -214.6798 XXXY= 175.6259 XXXZ= 81.6388 YYYX= 36.0958 YYYZ= -1.6094 ZZZX= 0.0110 ZZZY= 0.9808 XXYY= -628.6650 XXZZ= -466.6986 YYZZ= -263.6506 XXYZ= -3.8299 YYXZ= 6.7035 ZZXY= -4.7919 N-N= 1.138832363939D+03 E-N=-4.312929566609D+03 KE= 8.662791379613D+02 1\1\GINC-COMPUTE-0-1\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,m-2,3-d initromethyl benzoate\\0,1\C\O,1,1.432672152\C,2,1.325717468,1,115.509 6131\C,3,1.501449423,2,112.3861387,1,177.4376553,0\C,4,1.388073882,3,1 24.2206129,2,-28.84689293,0\C,5,1.385444714,4,119.8409618,3,177.958852 9,0\C,6,1.382700349,5,121.1128645,4,-0.30018355,0\C,7,1.385328174,6,11 9.2554339,5,1.484491,0\C,4,1.391669074,5,118.9200326,6,-1.42655098,0\H ,9,1.082559992,4,117.6924489,5,-178.5024943,0\H,8,1.081499623,9,120.23 29376,4,179.3800258,0\H,7,1.081346899,6,118.5912833,5,-179.5406946,0\N ,6,1.474506414,7,117.5224564,8,-175.9429902,0\O,13,1.208680173,6,117.1 73895,7,150.0016828,0\O,13,1.210581545,6,116.7031231,7,-28.35837796,0\ N,5,1.478987014,6,120.3504686,7,179.2815479,0\O,16,1.205446997,5,116.2 776524,6,111.4299403,0\O,16,1.205672076,5,116.3258297,6,-69.61167336,0 \O,3,1.199172743,4,122.5031686,5,153.3689818,0\H,1,1.085103987,2,105.4 845611,3,-178.4984683,0\H,1,1.08863308,2,109.7318425,3,-58.91914344,0\ H,1,1.088574242,2,109.8565098,3,61.68279801,0\\Version=EM64L-G09RevD.0 1\State=1-A\HF=-869.0424829\RMSD=4.075e-09\Dipole=1.5330107,-1.3446234 ,-0.1869016\Quadrupole=-4.3970691,-1.515162,5.9122311,0.2726009,10.555 233,-1.3048839\PG=C01 [X(C8H6N2O6)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 1 hours 28 minutes 11.1 seconds. File lengths (MBytes): RWF= 125 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 19:14:09 2017.