Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124427/Gau-25775.inp" -scrdir="/scratch/webmo-13362/124427/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25776. 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; ------- C8H7O4N ------- 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 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 1.43026 B2 1.33759 B3 1.49336 B4 1.38911 B5 1.38049 B6 1.38513 B7 1.38616 B8 1.39181 B9 1.08166 B10 1.08183 B11 1.08088 B12 1.47588 B13 1.21301 B14 1.21101 B15 1.08143 B16 1.20043 B17 1.08557 B18 1.08891 B19 1.08891 A1 114.72662 A2 112.56798 A3 117.34587 A4 118.16191 A5 122.68084 A6 118.45253 A7 120.37577 A8 119.33784 A9 120.0368 A10 119.52395 A11 118.56095 A12 117.32429 A13 117.49473 A14 121.19927 A15 123.77271 A16 105.76381 A17 110.0676 A18 110.0676 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 0. D12 180. D13 180. D14 0. D15 180. D16 -60.2008 D17 60.2008 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 1.430264 3 6 0 1.214952 0.000000 1.989763 4 6 0 1.158702 0.000000 3.482059 5 6 0 2.367665 0.000000 4.166183 6 6 0 2.335319 0.000000 5.546299 7 6 0 1.152261 0.000000 6.266691 8 6 0 -0.045653 0.000000 5.569230 9 6 0 -0.045184 0.000000 4.180482 10 1 0 -0.976764 0.000000 3.630809 11 1 0 -0.982379 0.000000 6.110430 12 1 0 1.186482 0.000000 7.347030 13 7 0 3.612170 0.000000 6.286487 14 8 0 3.553412 0.000000 7.498076 15 8 0 4.634606 0.000000 5.637518 16 1 0 3.305556 0.000000 3.627815 17 8 0 2.237235 0.000000 1.360504 18 1 0 -1.044745 0.000000 -0.294920 19 1 0 0.508295 0.887562 -0.373638 20 1 0 0.508295 -0.887562 -0.373638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430264 0.000000 3 C 2.331366 1.337590 0.000000 4 C 3.669786 2.356365 1.493356 0.000000 5 C 4.791964 3.618161 2.462834 1.389106 0.000000 6 C 6.017902 4.732384 3.728829 2.376029 1.380495 7 C 6.371744 4.971794 4.277387 2.784639 2.426796 8 C 5.569417 4.139218 3.794958 2.409721 2.791531 9 C 4.180726 2.750589 2.527289 1.391810 2.412892 10 H 3.759899 2.407585 2.738001 2.140641 3.387010 11 H 6.188895 4.782156 4.669920 3.390068 3.873356 12 H 7.442217 6.034556 5.357343 3.865071 3.393079 13 N 7.250358 6.052329 4.920213 3.726167 2.458553 14 O 8.297462 7.031720 5.984138 4.675791 3.536595 15 O 7.298026 6.259438 5.000015 4.089977 2.702563 16 H 4.907927 3.969374 2.655907 2.151796 1.081425 17 O 2.618433 2.238322 1.200429 2.379964 2.808709 18 H 1.085574 2.016867 3.213411 4.372729 5.616582 19 H 1.088915 2.073690 2.621602 4.009638 4.985479 20 H 1.088915 2.073690 2.621602 4.009638 4.985479 6 7 8 9 10 6 C 0.000000 7 C 1.385132 0.000000 8 C 2.381083 1.386164 0.000000 9 C 2.744495 2.405441 1.388749 0.000000 10 H 3.826095 3.388307 2.150452 1.081657 0.000000 11 H 3.365318 2.140352 1.081828 2.145468 2.479627 12 H 2.135992 1.080881 2.163038 3.397651 4.299993 13 N 1.475882 2.459989 3.727483 4.220368 5.301976 14 O 2.300692 2.698487 4.083346 4.894520 5.956362 15 O 2.301095 3.538726 4.680757 4.901366 5.959392 16 H 2.149870 3.405928 3.872945 3.396013 4.282322 17 O 4.186943 5.024723 4.788001 3.627907 3.934981 18 H 6.748680 6.919652 5.948651 4.585668 3.926318 19 H 6.258709 6.730262 6.034261 4.672698 4.362197 20 H 6.258709 6.730262 6.034261 4.672698 4.362197 11 12 13 14 15 11 H 0.000000 12 H 2.496626 0.000000 13 N 4.597921 2.647398 0.000000 14 O 4.743307 2.371744 1.213013 0.000000 15 O 5.636858 3.848634 1.211006 2.151896 0.000000 16 H 4.954772 4.280542 2.676294 3.878190 2.409415 17 O 5.738266 6.078040 5.114270 6.277110 4.903084 18 H 6.405654 7.961017 8.062369 9.048417 8.212726 19 H 6.712154 7.801053 7.401289 8.486718 7.344944 20 H 6.712154 7.801053 7.401289 8.486718 7.344944 16 17 18 19 20 16 H 0.000000 17 O 2.506393 0.000000 18 H 5.857728 3.675844 0.000000 19 H 4.962264 2.604659 1.790502 0.000000 20 H 4.962264 2.604659 1.790502 1.775124 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 -3.581249 -2.503697 0.000000 2 8 0 -2.182392 -2.205613 0.000000 3 6 0 -1.888389 -0.900734 0.000000 4 6 0 -0.417139 -0.644736 0.000000 5 6 0 0.000000 0.680259 0.000000 6 6 0 1.356551 0.936256 0.000000 7 6 0 2.307688 -0.070685 0.000000 8 6 0 1.875202 -1.387654 0.000000 9 6 0 0.516851 -1.676627 0.000000 10 1 0 0.173401 -2.702309 0.000000 11 1 0 2.599742 -2.191018 0.000000 12 1 0 3.357172 0.187940 0.000000 13 7 0 1.814375 2.339333 0.000000 14 8 0 3.011605 2.534374 0.000000 15 8 0 0.966569 3.204064 0.000000 16 1 0 -0.722014 1.485353 0.000000 17 8 0 -2.716886 -0.032044 0.000000 18 1 0 -3.651956 -3.586966 0.000000 19 1 0 -4.052617 -2.084434 0.887562 20 1 0 -4.052617 -2.084434 -0.887562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9070598 0.4380884 0.3570500 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 757.8194989577 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= 1.30D-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) = -664.571863660 A.U. after 16 cycles NFock= 16 Conv=0.31D-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 0.32640445D+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= 4.27D+02 8.88D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.42D-13 3.33D-08 XBig12= 3.27D+00 5.91D-01. 3 vectors produced by pass 2 Test12= 5.42D-13 3.33D-08 XBig12= 2.97D-02 7.99D-02. 3 vectors produced by pass 3 Test12= 5.42D-13 3.33D-08 XBig12= 6.39D-04 1.34D-02. 3 vectors produced by pass 4 Test12= 5.42D-13 3.33D-08 XBig12= 1.37D-05 8.57D-04. 3 vectors produced by pass 5 Test12= 5.42D-13 3.33D-08 XBig12= 2.68D-07 1.61D-04. 3 vectors produced by pass 6 Test12= 5.42D-13 3.33D-08 XBig12= 5.26D-09 1.76D-05. 3 vectors produced by pass 7 Test12= 5.42D-13 3.33D-08 XBig12= 8.15D-11 1.90D-06. 3 vectors produced by pass 8 Test12= 5.42D-13 3.33D-08 XBig12= 6.22D-13 1.54D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 = 133.3906 Anisotropy = 68.9284 XX= 173.7896 YX= 17.0265 ZX= 0.0000 XY= 22.6081 YY= 108.6245 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 117.7579 Eigenvalues: 103.0711 117.7579 179.3429 2 O Isotropic = 144.0878 Anisotropy = 165.3446 XX= -52.0520 YX= -1.2914 ZX= 0.0000 XY= 131.5556 YY= 229.9980 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 254.3175 Eigenvalues: -66.3662 244.3121 254.3175 3 C Isotropic = 8.9350 Anisotropy = 95.8577 XX= -23.6436 YX= -57.2501 ZX= 0.0000 XY= -90.6556 YY= -22.3916 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 72.8401 Eigenvalues: -96.9731 50.9379 72.8401 4 C Isotropic = 36.0344 Anisotropy = 184.4606 XX= -67.9658 YX= -20.4139 ZX= 0.0000 XY= -17.1235 YY= 17.0608 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 159.0081 Eigenvalues: -71.9244 21.0195 159.0081 5 C Isotropic = 41.5098 Anisotropy = 218.5191 XX= -26.9735 YX= 21.2026 ZX= 0.0000 XY= 37.9068 YY= -35.6862 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 187.1892 Eigenvalues: -61.2039 -1.4558 187.1892 6 C Isotropic = 18.6840 Anisotropy = 125.2764 XX= 19.1133 YX= -27.6613 ZX= 0.0000 XY= -30.1736 YY= -65.2629 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 102.2016 Eigenvalues: -74.2222 28.0726 102.2016 7 C Isotropic = 39.8786 Anisotropy = 214.6774 XX= -66.1165 YX= -1.0167 ZX= 0.0000 XY= -23.5666 YY= 2.7554 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 182.9968 Eigenvalues: -68.2444 4.8833 182.9968 8 C Isotropic = 39.2992 Anisotropy = 212.1740 XX= -25.7100 YX= 52.1533 ZX= 0.0000 XY= 48.0869 YY= -37.1408 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 180.7486 Eigenvalues: -81.8703 19.0195 180.7486 9 C Isotropic = 31.9510 Anisotropy = 226.1749 XX= -6.4237 YX= -34.7746 ZX= 0.0000 XY= -20.4175 YY= -80.4576 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 182.7342 Eigenvalues: -89.6121 2.7307 182.7342 10 H Isotropic = 22.8194 Anisotropy = 9.9911 XX= 29.0584 YX= -2.5243 ZX= 0.0000 XY= -1.3582 YY= 20.5456 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 18.8542 Eigenvalues: 18.8542 20.1239 29.4801 11 H Isotropic = 23.4779 Anisotropy = 6.9272 XX= 25.9233 YX= 2.6208 ZX= 0.0000 XY= 2.5661 YY= 25.0004 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.5100 Eigenvalues: 19.5100 22.8276 28.0960 12 H Isotropic = 22.5093 Anisotropy = 6.5776 XX= 21.6336 YX= 0.2226 ZX= 0.0000 XY= -0.6381 YY= 26.8861 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.0081 Eigenvalues: 19.0081 21.6254 26.8943 13 N Isotropic = -179.0319 Anisotropy = 354.8192 XX= -254.6802 YX= -32.1637 ZX= 0.0000 XY= -31.5866 YY= -339.9298 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 57.5142 Eigenvalues: -350.5300 -244.0800 57.5142 14 O Isotropic = -359.3463 Anisotropy = 830.6961 XX= -732.6671 YX= 149.5038 ZX= 0.0000 XY= -90.4370 YY= -539.8229 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 194.4511 Eigenvalues: -737.0886 -535.4013 194.4511 15 O Isotropic = -370.6640 Anisotropy = 843.6659 XX= -706.6003 YX= -19.3961 ZX= 0.0000 XY= 215.8704 YY= -597.1717 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 191.7800 Eigenvalues: -764.3324 -539.4396 191.7800 16 H Isotropic = 21.5942 Anisotropy = 8.8135 XX= 24.0273 YX= 3.2917 ZX= 0.0000 XY= 3.5499 YY= 24.0706 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 16.6846 Eigenvalues: 16.6846 20.6282 27.4698 17 O Isotropic = -132.7693 Anisotropy = 705.6160 XX= -327.2355 YX= 82.5031 ZX= 0.0000 XY= 51.4816 YY= -408.7137 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 337.6414 Eigenvalues: -446.3816 -289.5677 337.6414 18 H Isotropic = 28.3591 Anisotropy = 7.2661 XX= 29.3642 YX= 3.6671 ZX= 0.0000 XY= 1.8975 YY= 31.1867 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.5264 Eigenvalues: 24.5264 27.3477 33.2032 19 H Isotropic = 28.0902 Anisotropy = 8.1827 XX= 30.8339 YX= -0.2782 ZX= -3.8977 XY= 1.6766 YY= 25.6624 ZY= -0.0158 XZ= -3.9453 YZ= 0.2887 ZZ= 27.7742 Eigenvalues: 24.7899 25.9353 33.5453 20 H Isotropic = 28.0902 Anisotropy = 8.1827 XX= 30.8339 YX= -0.2782 ZX= 3.8977 XY= 1.6766 YY= 25.6624 ZY= 0.0158 XZ= 3.9453 YZ= -0.2887 ZZ= 27.7742 Eigenvalues: 24.7899 25.9353 33.5453 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 -- -19.69069 -19.67093 -19.67042 -19.63183 -15.01056 Alpha occ. eigenvalues -- -10.69403 -10.62205 -10.60546 -10.58997 -10.58796 Alpha occ. eigenvalues -- -10.58635 -10.58551 -10.58073 -1.38370 -1.26045 Alpha occ. eigenvalues -- -1.19715 -1.16480 -1.01987 -0.93177 -0.90044 Alpha occ. eigenvalues -- -0.84671 -0.80959 -0.74870 -0.71159 -0.67931 Alpha occ. eigenvalues -- -0.66387 -0.63910 -0.61759 -0.60851 -0.59692 Alpha occ. eigenvalues -- -0.58978 -0.58312 -0.55319 -0.53951 -0.51306 Alpha occ. eigenvalues -- -0.50195 -0.47252 -0.46904 -0.46232 -0.44622 Alpha occ. eigenvalues -- -0.40140 -0.39704 -0.39286 -0.39201 -0.37872 Alpha occ. eigenvalues -- -0.35307 -0.34786 Alpha virt. eigenvalues -- -0.06563 -0.03988 -0.00020 0.01248 0.01551 Alpha virt. eigenvalues -- 0.02495 0.02921 0.03371 0.04462 0.05095 Alpha virt. eigenvalues -- 0.05855 0.05866 0.06812 0.07711 0.08202 Alpha virt. eigenvalues -- 0.08502 0.09699 0.09724 0.10840 0.12165 Alpha virt. eigenvalues -- 0.12805 0.13551 0.13991 0.14216 0.14668 Alpha virt. eigenvalues -- 0.15228 0.15651 0.15874 0.16978 0.18048 Alpha virt. eigenvalues -- 0.18543 0.18751 0.19300 0.19636 0.19849 Alpha virt. eigenvalues -- 0.20735 0.21294 0.21712 0.21957 0.23125 Alpha virt. eigenvalues -- 0.23517 0.23781 0.24286 0.24603 0.25253 Alpha virt. eigenvalues -- 0.25306 0.26020 0.26559 0.27460 0.28209 Alpha virt. eigenvalues -- 0.28671 0.29448 0.29782 0.30459 0.30913 Alpha virt. eigenvalues -- 0.31686 0.31987 0.32437 0.32683 0.33673 Alpha virt. eigenvalues -- 0.34797 0.35642 0.36508 0.37471 0.38997 Alpha virt. eigenvalues -- 0.39890 0.41621 0.42756 0.43748 0.44690 Alpha virt. eigenvalues -- 0.45639 0.47015 0.48068 0.48408 0.49671 Alpha virt. eigenvalues -- 0.49837 0.51799 0.52947 0.53833 0.54287 Alpha virt. eigenvalues -- 0.55881 0.56291 0.56566 0.56851 0.59490 Alpha virt. eigenvalues -- 0.59792 0.59932 0.61291 0.62278 0.62352 Alpha virt. eigenvalues -- 0.63790 0.63989 0.64856 0.65739 0.66800 Alpha virt. eigenvalues -- 0.67934 0.68978 0.69717 0.70271 0.71449 Alpha virt. eigenvalues -- 0.72544 0.72919 0.74651 0.76338 0.77296 Alpha virt. eigenvalues -- 0.77466 0.78684 0.80185 0.81062 0.81416 Alpha virt. eigenvalues -- 0.83620 0.84035 0.84637 0.85935 0.86178 Alpha virt. eigenvalues -- 0.87883 0.87892 0.90035 0.91073 0.92286 Alpha virt. eigenvalues -- 0.93952 0.94659 0.95349 0.99728 1.01762 Alpha virt. eigenvalues -- 1.02685 1.03782 1.05494 1.06335 1.09326 Alpha virt. eigenvalues -- 1.09894 1.10400 1.11661 1.12063 1.12861 Alpha virt. eigenvalues -- 1.14294 1.16121 1.16228 1.17162 1.17621 Alpha virt. eigenvalues -- 1.19544 1.19798 1.20959 1.22763 1.23470 Alpha virt. eigenvalues -- 1.24181 1.24905 1.25841 1.28471 1.29894 Alpha virt. eigenvalues -- 1.30948 1.32846 1.33446 1.33794 1.34857 Alpha virt. eigenvalues -- 1.36374 1.36920 1.37733 1.38573 1.40103 Alpha virt. eigenvalues -- 1.43489 1.45632 1.48110 1.51094 1.51724 Alpha virt. eigenvalues -- 1.53951 1.56464 1.56947 1.58552 1.61705 Alpha virt. eigenvalues -- 1.62630 1.63664 1.64988 1.67970 1.68746 Alpha virt. eigenvalues -- 1.69276 1.69969 1.74019 1.75530 1.76415 Alpha virt. eigenvalues -- 1.79275 1.80029 1.82679 1.83815 1.87190 Alpha virt. eigenvalues -- 1.87948 1.90386 1.92071 1.92839 1.94071 Alpha virt. eigenvalues -- 1.94600 1.95630 1.97640 2.03219 2.03363 Alpha virt. eigenvalues -- 2.08735 2.11179 2.17752 2.18836 2.19310 Alpha virt. eigenvalues -- 2.21817 2.23143 2.27419 2.31975 2.32103 Alpha virt. eigenvalues -- 2.32553 2.36442 2.39788 2.42018 2.44643 Alpha virt. eigenvalues -- 2.53600 2.58101 2.59703 2.60458 2.63215 Alpha virt. eigenvalues -- 2.66420 2.66582 2.68115 2.69410 2.70591 Alpha virt. eigenvalues -- 2.73912 2.74583 2.76820 2.79618 2.81263 Alpha virt. eigenvalues -- 2.82895 2.85179 2.86131 2.86871 2.89141 Alpha virt. eigenvalues -- 2.95172 2.96618 2.98571 3.03322 3.07876 Alpha virt. eigenvalues -- 3.09388 3.11799 3.12229 3.16236 3.17825 Alpha virt. eigenvalues -- 3.19049 3.20214 3.24198 3.25181 3.25746 Alpha virt. eigenvalues -- 3.27062 3.28799 3.29338 3.34162 3.37584 Alpha virt. eigenvalues -- 3.37718 3.42256 3.42280 3.43794 3.46979 Alpha virt. eigenvalues -- 3.47620 3.50044 3.50611 3.51791 3.54663 Alpha virt. eigenvalues -- 3.55749 3.57593 3.57627 3.59521 3.60270 Alpha virt. eigenvalues -- 3.62440 3.65580 3.65690 3.68290 3.71246 Alpha virt. eigenvalues -- 3.74484 3.79543 3.81125 3.83836 3.86644 Alpha virt. eigenvalues -- 3.88554 3.91151 3.91275 3.91962 3.95796 Alpha virt. eigenvalues -- 3.98302 4.01081 4.03665 4.11737 4.15394 Alpha virt. eigenvalues -- 4.18012 4.19358 4.26568 4.32315 4.51790 Alpha virt. eigenvalues -- 4.56201 4.60578 4.67871 4.79427 4.81708 Alpha virt. eigenvalues -- 4.83689 4.85439 5.08204 5.09460 5.10580 Alpha virt. eigenvalues -- 5.12221 5.13382 5.16163 5.16748 5.29070 Alpha virt. eigenvalues -- 5.43710 5.54576 5.54690 5.56904 5.92478 Alpha virt. eigenvalues -- 6.10160 6.21630 6.44023 6.73224 6.74991 Alpha virt. eigenvalues -- 6.76774 6.82219 6.86127 6.90635 6.91547 Alpha virt. eigenvalues -- 6.91912 6.95235 6.99433 7.04304 7.05025 Alpha virt. eigenvalues -- 7.09345 7.16177 7.20900 7.24879 7.26651 Alpha virt. eigenvalues -- 7.29036 7.42631 7.48466 23.75737 24.03730 Alpha virt. eigenvalues -- 24.07751 24.08053 24.16516 24.19457 24.26383 Alpha virt. eigenvalues -- 24.30385 35.65510 50.05907 50.09484 50.16924 Alpha virt. eigenvalues -- 50.17580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077143 0.168844 0.215513 -0.347272 0.024199 -0.089452 2 O 0.168844 8.361033 0.050452 -0.042451 -0.165212 0.004637 3 C 0.215513 0.050452 10.035983 -3.604680 2.987758 -3.526186 4 C -0.347272 -0.042451 -3.604680 12.143934 -1.049559 -1.144972 5 C 0.024199 -0.165212 2.987758 -1.049559 24.522184 -9.941825 6 C -0.089452 0.004637 -3.526186 -1.144972 -9.941825 20.545047 7 C 0.001458 0.001051 0.260487 -1.243526 -5.566544 1.061466 8 C 0.004499 0.084950 -0.311965 0.318414 -1.243863 -0.348570 9 C -0.039334 0.066573 -1.083548 0.587798 -4.329758 0.671622 10 H 0.001428 0.005489 0.035561 -0.040305 -0.002214 -0.010944 11 H 0.000066 0.000152 0.007051 0.011820 -0.011809 -0.002705 12 H 0.000014 -0.000002 0.005055 0.009546 0.023113 -0.028860 13 N 0.000101 0.000081 0.000068 -0.128584 0.378432 -0.203731 14 O -0.000075 0.000010 -0.003282 0.085348 -0.302984 -0.374400 15 O 0.000351 -0.000005 0.096828 0.104384 0.686015 -0.882471 16 H -0.000401 0.001052 -0.033998 -0.009806 0.329644 0.053448 17 O -0.030872 -0.095300 0.344327 -0.125863 0.002875 0.125351 18 H 0.388721 -0.060335 0.006904 0.036985 0.006563 0.001742 19 H 0.432548 -0.037665 0.000825 -0.001688 -0.009347 -0.001762 20 H 0.432548 -0.037665 0.000825 -0.001688 -0.009347 -0.001762 7 8 9 10 11 12 1 C 0.001458 0.004499 -0.039334 0.001428 0.000066 0.000014 2 O 0.001051 0.084950 0.066573 0.005489 0.000152 -0.000002 3 C 0.260487 -0.311965 -1.083548 0.035561 0.007051 0.005055 4 C -1.243526 0.318414 0.587798 -0.040305 0.011820 0.009546 5 C -5.566544 -1.243863 -4.329758 -0.002214 -0.011809 0.023113 6 C 1.061466 -0.348570 0.671622 -0.010944 -0.002705 -0.028860 7 C 10.607114 0.964474 -0.799208 0.012464 -0.010313 0.428899 8 C 0.964474 8.595457 -2.065597 -0.032663 0.366419 -0.063494 9 C -0.799208 -2.065597 12.995088 0.383411 -0.013374 -0.015029 10 H 0.012464 -0.032663 0.383411 0.487091 -0.003878 -0.000190 11 H -0.010313 0.366419 -0.013374 -0.003878 0.521234 -0.003836 12 H 0.428899 -0.063494 -0.015029 -0.000190 -0.003836 0.472436 13 N -0.194796 -0.059994 0.063973 0.000246 -0.000057 -0.007543 14 O 0.379528 0.152147 0.025325 -0.000011 0.000151 0.001219 15 O 0.009701 -0.001128 -0.060289 0.000008 0.000036 0.000170 16 H 0.017220 0.000194 0.000574 -0.000179 0.000054 -0.000141 17 O 0.003273 0.036009 -0.065834 0.000194 -0.000017 -0.000002 18 H -0.000241 0.000496 -0.010730 0.000077 0.000000 0.000000 19 H 0.000181 -0.001263 0.005761 -0.000040 0.000000 0.000000 20 H 0.000181 -0.001263 0.005761 -0.000040 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000101 -0.000075 0.000351 -0.000401 -0.030872 0.388721 2 O 0.000081 0.000010 -0.000005 0.001052 -0.095300 -0.060335 3 C 0.000068 -0.003282 0.096828 -0.033998 0.344327 0.006904 4 C -0.128584 0.085348 0.104384 -0.009806 -0.125863 0.036985 5 C 0.378432 -0.302984 0.686015 0.329644 0.002875 0.006563 6 C -0.203731 -0.374400 -0.882471 0.053448 0.125351 0.001742 7 C -0.194796 0.379528 0.009701 0.017220 0.003273 -0.000241 8 C -0.059994 0.152147 -0.001128 0.000194 0.036009 0.000496 9 C 0.063973 0.025325 -0.060289 0.000574 -0.065834 -0.010730 10 H 0.000246 -0.000011 0.000008 -0.000179 0.000194 0.000077 11 H -0.000057 0.000151 0.000036 0.000054 -0.000017 0.000000 12 H -0.007543 0.001219 0.000170 -0.000141 -0.000002 0.000000 13 N 6.332056 0.417320 0.448435 -0.010286 -0.000829 0.000000 14 O 0.417320 7.798566 -0.050167 0.000278 -0.000073 0.000000 15 O 0.448435 -0.050167 7.752100 0.005694 -0.000043 0.000000 16 H -0.010286 0.000278 0.005694 0.426846 0.007629 -0.000003 17 O -0.000829 -0.000073 -0.000043 0.007629 8.271111 0.004123 18 H 0.000000 0.000000 0.000000 -0.000003 0.004123 0.511536 19 H -0.000002 0.000000 0.000000 0.000012 -0.008556 -0.023853 20 H -0.000002 0.000000 0.000000 0.000012 -0.008556 -0.023853 19 20 1 C 0.432548 0.432548 2 O -0.037665 -0.037665 3 C 0.000825 0.000825 4 C -0.001688 -0.001688 5 C -0.009347 -0.009347 6 C -0.001762 -0.001762 7 C 0.000181 0.000181 8 C -0.001263 -0.001263 9 C 0.005761 0.005761 10 H -0.000040 -0.000040 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 N -0.000002 -0.000002 14 O 0.000000 0.000000 15 O 0.000000 0.000000 16 H 0.000012 0.000012 17 O -0.008556 -0.008556 18 H -0.023853 -0.023853 19 H 0.502470 -0.031128 20 H -0.031128 0.502470 Mulliken charges: 1 1 C -0.240025 2 O -0.305690 3 C 0.516021 4 C 0.442164 5 C -0.328319 6 C 0.094328 7 C 0.067134 8 C -0.393258 9 C -0.323184 10 H 0.164495 11 H 0.139006 12 H 0.178645 13 N -0.034889 14 O -0.128900 15 O -0.109620 16 H 0.212158 17 O -0.458948 18 H 0.161868 19 H 0.173507 20 H 0.173507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268857 2 O -0.305690 3 C 0.516021 4 C 0.442164 5 C -0.116161 6 C 0.094328 7 C 0.245779 8 C -0.254253 9 C -0.158689 13 N -0.034889 14 O -0.128900 15 O -0.109620 17 O -0.458948 Electronic spatial extent (au): = 2880.6944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6597 Y= -5.9578 Z= 0.0000 Tot= 5.9942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.6584 YY= -79.2969 ZZ= -74.3777 XY= -1.3145 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4526 YY= -4.1859 ZZ= 0.7333 XY= -1.3145 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.6951 YYY= -55.9788 ZZZ= 0.0000 XYY= -41.3972 XXY= -57.3926 XXZ= 0.0000 XZZ= -5.7895 YZZ= 7.8587 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1935.2384 YYYY= -1614.9300 ZZZZ= -80.7584 XXXY= -462.0165 XXXZ= 0.0000 YYYX= -546.4223 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -564.6402 XXZZ= -344.5032 YYZZ= -267.0029 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -158.2355 N-N= 7.578194989577D+02 E-N=-3.070256786879D+03 KE= 6.623676196625D+02 Symmetry A' KE= 6.370559027941D+02 Symmetry A" KE= 2.531171686835D+01 1\1\GINC-COMPUTE-0-2\SP\RM062X\6-311+G(2d,p)\C8H7N1O4\ZDANOVSKAIA\18-M ay-2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\C8H7O4N\\0,1\ C\O,1,1.430263954\C,2,1.337589985,1,114.7266186\C,3,1.493355798,2,112. 5679797,1,180.,0\C,4,1.389106438,3,117.3458666,2,180.,0\C,5,1.38049450 5,4,118.161911,3,180.,0\C,6,1.385132402,5,122.6808418,4,0.,0\C,7,1.386 164307,6,118.4525318,5,0.,0\C,4,1.39181046,5,120.3757734,6,0.,0\H,9,1. 081656816,4,119.3378371,5,180.,0\H,8,1.081828049,9,120.0367992,4,180., 0\H,7,1.080880917,6,119.5239456,5,180.,0\N,6,1.475882069,7,118.5609484 ,8,180.,0\O,13,1.213013052,6,117.3242874,7,0.,0\O,13,1.211005663,6,117 .494732,7,180.,0\H,5,1.081425247,6,121.1992735,7,180.,0\O,3,1.20042892 1,4,123.7727058,5,0.,0\H,1,1.085574137,2,105.7638061,3,180.,0\H,1,1.08 8914854,2,110.0676049,3,-60.20079687,0\H,1,1.088914854,2,110.0676049,3 ,60.20079687,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-664.5718637\RM SD=3.053e-09\Dipole=-2.238402,0.,-0.7423403\Quadrupole=-2.4670208,0.54 5177,1.9218438,0.,-2.0500019,0.\PG=CS [SG(C8H5N1O4),X(H2)]\\@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 40 minutes 14.3 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 19:04:27 2017.