Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567426/Gau-19130.inp" -scrdir="/scratch/webmo-5066/567426/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19131. 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 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------- #N M062X/cc-pVTZ NMR Geom=Connectivity -------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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; ------------------------------- 5. m,m-dinitro bromobenzene NMR ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 H 5 B9 4 A8 3 D7 0 N 4 B10 3 A9 2 D8 0 O 11 B11 4 A10 3 D9 0 O 11 B12 4 A11 3 D10 0 H 3 B13 2 A12 1 D11 0 Br 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.38615 B2 1.38615 B3 1.38257 B4 1.37986 B5 1.38257 B6 1.48116 B7 1.20723 B8 1.20819 B9 1.07845 B10 1.48116 B11 1.20723 B12 1.20819 B13 1.07932 B14 1.88326 B15 1.07932 A1 121.01593 A2 118.07445 A3 123.24859 A4 118.07453 A5 118.32423 A6 117.09316 A7 117.11378 A8 121.83097 A9 118.32414 A10 117.09293 A11 117.11355 A12 121.87506 A13 119.49204 A14 121.875 D1 0.00024 D2 -0.00018 D3 -0.00026 D4 179.99992 D5 -179.99739 D6 -0.00486 D7 179.99959 D8 -179.99982 D9 179.99393 D10 0.008 D11 -179.99959 D12 179.99993 D13 179.9996 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.386150 3 6 0 1.187963 0.000000 2.100400 4 6 0 2.374179 0.000005 1.390194 5 6 0 2.430493 0.000006 0.011488 6 6 0 1.219891 0.000006 -0.650664 7 7 0 1.226346 0.000004 -2.131815 8 8 0 2.303493 -0.000040 -2.676947 9 8 0 0.153341 -0.000094 -2.687140 10 1 0 3.369205 0.000017 -0.519437 11 7 0 3.646886 0.000001 2.147863 12 8 0 4.669103 -0.000108 1.505612 13 8 0 3.569914 -0.000157 3.353599 14 1 0 1.204147 -0.000007 3.179603 15 35 0 -1.639233 -0.000006 2.313283 16 1 0 -0.916565 -0.000006 -0.569957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386150 0.000000 3 C 2.413076 1.386149 0.000000 4 C 2.751248 2.374182 1.382570 0.000000 5 C 2.430520 2.792309 2.430521 1.379855 0.000000 6 C 1.382569 2.374183 2.751249 2.344671 1.379856 7 N 2.459382 3.725587 4.232389 3.704331 2.458397 8 O 3.531590 4.670636 4.905859 4.067755 2.691433 9 O 2.691512 4.076175 4.898059 4.642928 3.531008 10 H 3.409012 3.870763 3.409012 2.153315 1.078454 11 N 4.232386 3.725585 2.459380 1.481164 2.458396 12 O 4.905853 4.670631 3.531587 2.297825 2.691428 13 O 4.898052 4.076168 2.691505 2.298857 3.531004 14 H 3.399977 2.160195 1.079325 2.137980 3.397186 15 Br 2.835201 1.883258 2.835200 4.118200 4.675567 16 H 1.079325 2.160195 3.399977 3.830298 3.397186 6 7 8 9 10 6 C 0.000000 7 N 1.481165 0.000000 8 O 2.297829 1.207235 0.000000 9 O 2.298861 1.208191 2.150177 0.000000 10 H 2.153317 2.681718 2.406365 3.878237 0.000000 11 N 3.704330 4.916773 5.008343 5.965075 2.681715 12 O 4.067750 5.008338 4.805196 6.162084 2.406358 13 O 4.642923 5.965071 6.162086 6.939993 3.878233 14 H 3.830300 5.311464 5.958837 5.960107 4.286068 15 Br 4.118200 5.288708 6.359834 5.312020 5.754021 16 H 2.137980 2.651691 3.848140 2.372165 4.286068 11 12 13 14 15 11 N 0.000000 12 O 1.207235 0.000000 13 O 1.208190 2.150180 0.000000 14 H 2.651690 3.848138 2.372157 0.000000 15 Br 5.288706 6.359830 5.312012 2.972427 0.000000 16 H 5.311462 5.958832 5.960099 4.307739 2.972426 16 16 H 0.000000 Stoichiometry C6H3BrN2O4 Framework group C1[X(C6H3BrN2O4)] Deg. of freedom 42 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 0.363425 -1.206538 0.000015 2 6 0 1.045834 -0.000002 0.000018 3 6 0 0.363433 1.206538 0.000033 4 6 0 -1.018714 1.172339 0.000050 5 6 0 -1.746475 0.000006 0.000049 6 6 0 -1.018721 -1.172332 0.000033 7 7 0 -1.753518 -2.458381 0.000028 8 8 0 -2.959463 -2.402591 -0.000005 9 8 0 -1.092940 -3.469995 -0.000083 10 1 0 -2.824929 0.000010 0.000069 11 7 0 -1.753502 2.458392 0.000062 12 8 0 -2.959447 2.402605 -0.000037 13 8 0 -1.092914 3.469998 -0.000094 14 1 0 0.880644 2.153868 0.000029 15 35 0 2.929092 -0.000008 -0.000004 16 1 0 0.880631 -2.153871 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6190492 0.4334336 0.2549369 Standard basis: CC-pVTZ (5D, 7F) There are 514 symmetry adapted cartesian basis functions of A symmetry. There are 445 symmetry adapted basis functions of A symmetry. 445 basis functions, 872 primitive gaussians, 514 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1039.1348332079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 445 RedAO= T EigKep= 3.44D-05 NBF= 445 NBsUse= 445 1.00D-06 EigRej= -1.00D+00 NBFU= 445 ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3214.87486397 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0020 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 445 NBasis= 445 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 445 NOA= 60 NOB= 60 NVA= 385 NVB= 385 **** Warning!!: The largest alpha MO coefficient is 0.32091891D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. 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= 16 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. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 7.70D-13 3.33D-08 XBig12= 2.18D+01 1.28D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.70D-13 3.33D-08 XBig12= 3.04D-01 2.38D-01. 3 vectors produced by pass 2 Test12= 7.70D-13 3.33D-08 XBig12= 4.63D-03 2.03D-02. 3 vectors produced by pass 3 Test12= 7.70D-13 3.33D-08 XBig12= 6.06D-05 2.26D-03. 3 vectors produced by pass 4 Test12= 7.70D-13 3.33D-08 XBig12= 1.31D-06 5.09D-04. 3 vectors produced by pass 5 Test12= 7.70D-13 3.33D-08 XBig12= 4.34D-08 8.94D-05. 3 vectors produced by pass 6 Test12= 7.70D-13 3.33D-08 XBig12= 1.14D-09 1.10D-05. 3 vectors produced by pass 7 Test12= 7.70D-13 3.33D-08 XBig12= 2.20D-11 1.53D-06. 2 vectors produced by pass 8 Test12= 7.70D-13 3.33D-08 XBig12= 2.42D-13 1.38D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 26 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 35.1302 Anisotropy = 188.7535 XX= -10.0792 YX= 21.4249 ZX= 0.0030 XY= 45.0690 YY= -45.4961 ZY= -0.0028 XZ= 0.0036 YZ= 0.0041 ZZ= 160.9659 Eigenvalues: -65.4566 9.8813 160.9659 2 C Isotropic = 26.2886 Anisotropy = 160.0584 XX= -76.5668 YX= 0.0002 ZX= 0.0020 XY= 0.0001 YY= 22.4385 ZY= -0.0009 XZ= -0.0002 YZ= -0.0012 ZZ= 132.9942 Eigenvalues: -76.5668 22.4385 132.9942 3 C Isotropic = 35.1301 Anisotropy = 188.7537 XX= -10.0799 YX= -21.4255 ZX= 0.0031 XY= -45.0694 YY= -45.4958 ZY= -0.0003 XZ= 0.0053 YZ= -0.0091 ZZ= 160.9658 Eigenvalues: -65.4569 9.8813 160.9658 4 C Isotropic = 18.7166 Anisotropy = 119.7809 XX= 3.6583 YX= 47.7886 ZX= 0.0048 XY= 40.4667 YY= -46.0791 ZY= -0.0072 XZ= 0.0012 YZ= -0.0027 ZZ= 98.5705 Eigenvalues: -71.8631 29.4424 98.5705 5 C Isotropic = 52.2435 Anisotropy = 202.7218 XX= -32.8601 YX= 0.0002 ZX= 0.0023 XY= 0.0002 YY= 2.1993 ZY= -0.0018 XZ= 0.0086 YZ= -0.0045 ZZ= 187.3914 Eigenvalues: -32.8601 2.1993 187.3914 6 C Isotropic = 18.7167 Anisotropy = 119.7810 XX= 3.6579 YX= -47.7889 ZX= 0.0025 XY= -40.4668 YY= -46.0786 ZY= 0.0026 XZ= 0.0013 YZ= 0.0014 ZZ= 98.5707 Eigenvalues: -71.8631 29.4424 98.5707 7 N Isotropic = -170.6391 Anisotropy = 341.8413 XX= -252.3941 YX= -53.7397 ZX= -0.0011 XY= -55.1281 YY= -316.7783 ZY= -0.0226 XZ= -0.0035 YZ= -0.0306 ZZ= 57.2551 Eigenvalues: -347.8268 -221.3455 57.2551 8 O Isotropic = -356.6688 Anisotropy = 834.6172 XX= -719.8904 YX= 193.1123 ZX= 0.0230 XY= -53.7200 YY= -549.8587 ZY= -0.0534 XZ= -0.0249 YZ= -0.0707 ZZ= 199.7426 Eigenvalues: -744.8075 -524.9417 199.7426 9 O Isotropic = -351.7282 Anisotropy = 826.9191 XX= -652.8197 YX= -19.9407 ZX= -0.0063 XY= 222.7116 YY= -601.9160 ZY= -0.0487 XZ= 0.0165 YZ= -0.0845 ZZ= 199.5512 Eigenvalues: -731.8992 -522.8365 199.5512 10 H Isotropic = 21.6685 Anisotropy = 5.6253 XX= 22.3153 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 25.4187 ZY= 0.0000 XZ= 0.0005 YZ= 0.0002 ZZ= 17.2715 Eigenvalues: 17.2715 22.3153 25.4187 11 N Isotropic = -170.6383 Anisotropy = 341.8411 XX= -252.3926 YX= 53.7384 ZX= -0.0095 XY= 55.1268 YY= -316.7780 ZY= 0.0317 XZ= -0.0155 YZ= 0.0459 ZZ= 57.2558 Eigenvalues: -347.8251 -221.3455 57.2558 12 O Isotropic = -356.6662 Anisotropy = 834.6148 XX= -719.8865 YX= -193.1177 ZX= 0.0106 XY= 53.7161 YY= -549.8558 ZY= 0.0776 XZ= -0.0730 YZ= 0.1010 ZZ= 199.7436 Eigenvalues: -744.8066 -524.9357 199.7436 13 O Isotropic = -351.7253 Anisotropy = 826.9180 XX= -652.8217 YX= 19.9383 ZX= -0.0355 XY= -222.7150 YY= -601.9075 ZY= 0.0595 XZ= -0.0022 YZ= 0.1324 ZZ= 199.5534 Eigenvalues: -731.9000 -522.8292 199.5534 14 H Isotropic = 22.2520 Anisotropy = 11.0468 XX= 25.4567 YX= -5.0052 ZX= -0.0001 XY= -4.8396 YY= 23.7920 ZY= 0.0000 XZ= -0.0006 YZ= -0.0004 ZZ= 17.5074 Eigenvalues: 17.5074 19.6321 29.6166 15 Br Isotropic = 2029.6041 Anisotropy = 1255.0690 XX= 2866.3168 YX= -0.0039 ZX= -0.0143 XY= -0.0037 YY= 1580.0443 ZY= -0.0008 XZ= -0.0192 YZ= -0.0038 ZZ= 1642.4512 Eigenvalues: 1580.0443 1642.4512 2866.3168 16 H Isotropic = 22.2521 Anisotropy = 11.0468 XX= 25.4568 YX= 5.0051 ZX= 0.0000 XY= 4.8396 YY= 23.7919 ZY= 0.0001 XZ= -0.0004 YZ= 0.0004 ZZ= 17.5075 Eigenvalues: 17.5075 19.6321 29.6166 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -485.41412 -63.40198 -57.22252 -57.22009 -57.21997 Alpha occ. eigenvalues -- -19.68995 -19.68995 -19.68965 -19.68965 -15.03056 Alpha occ. eigenvalues -- -15.03055 -10.65752 -10.65169 -10.65168 -10.61785 Alpha occ. eigenvalues -- -10.61783 -10.61638 -9.06635 -6.88966 -6.88040 Alpha occ. eigenvalues -- -6.88006 -2.92357 -2.92022 -2.91986 -2.91134 Alpha occ. eigenvalues -- -2.91134 -1.40497 -1.40480 -1.21860 -1.21843 Alpha occ. eigenvalues -- -1.06042 -0.96964 -0.96927 -0.88191 -0.84554 Alpha occ. eigenvalues -- -0.83848 -0.72385 -0.71366 -0.69147 -0.66328 Alpha occ. eigenvalues -- -0.65969 -0.64891 -0.64349 -0.62999 -0.62674 Alpha occ. eigenvalues -- -0.59497 -0.54399 -0.52156 -0.51098 -0.48183 Alpha occ. eigenvalues -- -0.43006 -0.42532 -0.41853 -0.41276 -0.41139 Alpha occ. eigenvalues -- -0.41102 -0.41092 -0.38619 -0.38522 -0.34764 Alpha virt. eigenvalues -- -0.09065 -0.07500 -0.01461 0.00160 0.02332 Alpha virt. eigenvalues -- 0.07536 0.09916 0.10922 0.13452 0.14810 Alpha virt. eigenvalues -- 0.16726 0.18828 0.19820 0.21593 0.23492 Alpha virt. eigenvalues -- 0.24419 0.25414 0.27557 0.28005 0.28247 Alpha virt. eigenvalues -- 0.29669 0.29732 0.30306 0.31581 0.31945 Alpha virt. eigenvalues -- 0.33062 0.35727 0.35858 0.36032 0.36936 Alpha virt. eigenvalues -- 0.37160 0.37324 0.37953 0.38796 0.40578 Alpha virt. eigenvalues -- 0.43038 0.43340 0.44904 0.44980 0.48087 Alpha virt. eigenvalues -- 0.48978 0.49318 0.49501 0.50706 0.52079 Alpha virt. eigenvalues -- 0.53368 0.54226 0.55377 0.57177 0.58760 Alpha virt. eigenvalues -- 0.59454 0.59932 0.60786 0.62694 0.63270 Alpha virt. eigenvalues -- 0.65650 0.66037 0.68143 0.69115 0.69324 Alpha virt. eigenvalues -- 0.70489 0.71051 0.71467 0.71696 0.72916 Alpha virt. eigenvalues -- 0.73578 0.75628 0.75757 0.76039 0.78498 Alpha virt. eigenvalues -- 0.80262 0.81473 0.82857 0.83000 0.84339 Alpha virt. eigenvalues -- 0.85177 0.86415 0.89659 0.89923 0.93559 Alpha virt. eigenvalues -- 0.95335 0.95661 0.97049 0.97624 0.97825 Alpha virt. eigenvalues -- 0.99800 1.00259 1.01898 1.02998 1.06323 Alpha virt. eigenvalues -- 1.07990 1.08866 1.10963 1.11139 1.14300 Alpha virt. eigenvalues -- 1.15033 1.17636 1.21773 1.22676 1.23750 Alpha virt. eigenvalues -- 1.24912 1.25851 1.26965 1.32337 1.33100 Alpha virt. eigenvalues -- 1.36958 1.39432 1.39926 1.43927 1.45262 Alpha virt. eigenvalues -- 1.46867 1.48306 1.49020 1.49586 1.49726 Alpha virt. eigenvalues -- 1.50067 1.50499 1.50916 1.54677 1.54955 Alpha virt. eigenvalues -- 1.55120 1.57004 1.58095 1.58135 1.58366 Alpha virt. eigenvalues -- 1.63979 1.66877 1.67228 1.67596 1.67707 Alpha virt. eigenvalues -- 1.70264 1.70498 1.72228 1.74774 1.76164 Alpha virt. eigenvalues -- 1.78454 1.78482 1.79749 1.80285 1.83228 Alpha virt. eigenvalues -- 1.84348 1.86858 1.87687 1.90190 1.90254 Alpha virt. eigenvalues -- 1.93654 1.94958 1.97581 1.98137 2.01649 Alpha virt. eigenvalues -- 2.03752 2.05715 2.08938 2.09885 2.13620 Alpha virt. eigenvalues -- 2.15629 2.19987 2.20861 2.21372 2.22125 Alpha virt. eigenvalues -- 2.23236 2.24583 2.24835 2.26745 2.27277 Alpha virt. eigenvalues -- 2.28187 2.30631 2.30711 2.33314 2.35171 Alpha virt. eigenvalues -- 2.35728 2.41125 2.43213 2.45455 2.46824 Alpha virt. eigenvalues -- 2.48527 2.48971 2.52715 2.53074 2.60446 Alpha virt. eigenvalues -- 2.60612 2.60674 2.61822 2.68671 2.70010 Alpha virt. eigenvalues -- 2.72272 2.74798 2.74815 2.75015 2.75449 Alpha virt. eigenvalues -- 2.77595 2.79350 2.79982 2.82678 2.86207 Alpha virt. eigenvalues -- 2.87952 2.88544 2.88617 2.89224 2.93500 Alpha virt. eigenvalues -- 2.93884 2.94731 2.96690 2.99111 3.01045 Alpha virt. eigenvalues -- 3.02440 3.03023 3.05726 3.07209 3.07348 Alpha virt. eigenvalues -- 3.09805 3.09999 3.10393 3.10937 3.13799 Alpha virt. eigenvalues -- 3.15872 3.17117 3.17839 3.19347 3.27480 Alpha virt. eigenvalues -- 3.29974 3.30714 3.32608 3.33130 3.33225 Alpha virt. eigenvalues -- 3.33761 3.34898 3.39809 3.40283 3.41024 Alpha virt. eigenvalues -- 3.44174 3.46595 3.47680 3.52058 3.58090 Alpha virt. eigenvalues -- 3.59156 3.60301 3.63782 3.69628 3.70223 Alpha virt. eigenvalues -- 3.71043 3.72771 3.72796 3.72848 3.73706 Alpha virt. eigenvalues -- 3.75764 3.76040 3.76586 3.77757 3.79129 Alpha virt. eigenvalues -- 3.84743 3.86798 3.89678 3.90783 3.91492 Alpha virt. eigenvalues -- 3.93696 3.95080 3.95684 3.98116 4.00077 Alpha virt. eigenvalues -- 4.02786 4.03515 4.03535 4.08016 4.11455 Alpha virt. eigenvalues -- 4.11458 4.12465 4.13903 4.15922 4.16486 Alpha virt. eigenvalues -- 4.17182 4.19701 4.19820 4.22347 4.22481 Alpha virt. eigenvalues -- 4.25034 4.26346 4.26477 4.27355 4.28178 Alpha virt. eigenvalues -- 4.29501 4.34925 4.39464 4.44579 4.46505 Alpha virt. eigenvalues -- 4.46555 4.48691 4.53591 4.57547 4.58079 Alpha virt. eigenvalues -- 4.60510 4.61231 4.62025 4.62682 4.67351 Alpha virt. eigenvalues -- 4.67581 4.70344 4.73846 4.73982 4.74372 Alpha virt. eigenvalues -- 4.78648 4.81546 4.82655 4.86372 4.88247 Alpha virt. eigenvalues -- 4.92404 4.92472 4.95262 4.99823 5.03046 Alpha virt. eigenvalues -- 5.03675 5.07164 5.08432 5.10499 5.12520 Alpha virt. eigenvalues -- 5.12829 5.14776 5.15029 5.18372 5.18379 Alpha virt. eigenvalues -- 5.20502 5.22815 5.28913 5.31912 5.32696 Alpha virt. eigenvalues -- 5.33256 5.36361 5.46037 5.49082 5.50898 Alpha virt. eigenvalues -- 5.55966 5.61053 5.62290 5.63583 5.66102 Alpha virt. eigenvalues -- 5.71884 5.78197 5.86278 5.92134 5.93606 Alpha virt. eigenvalues -- 6.04676 6.11292 6.22540 6.22724 6.27533 Alpha virt. eigenvalues -- 6.27697 6.33905 6.33978 6.35347 6.37032 Alpha virt. eigenvalues -- 6.39033 6.41671 6.43587 6.47058 6.47061 Alpha virt. eigenvalues -- 6.52152 6.53423 6.63259 6.66795 6.83490 Alpha virt. eigenvalues -- 6.83845 6.86410 6.86454 6.86577 6.88279 Alpha virt. eigenvalues -- 7.04546 7.06660 7.15477 7.15662 7.18834 Alpha virt. eigenvalues -- 7.19576 7.54998 7.57836 8.22401 9.43597 Alpha virt. eigenvalues -- 9.57538 11.67395 12.01776 12.67560 12.88347 Alpha virt. eigenvalues -- 13.53815 13.88758 13.96713 14.15864 15.25416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100716 0.406679 -0.078900 -0.030528 -0.055477 0.443720 2 C 0.406679 5.164253 0.406680 -0.105270 -0.036230 -0.105271 3 C -0.078900 0.406680 5.100716 0.443720 -0.055477 -0.030528 4 C -0.030528 -0.105270 0.443720 5.342740 0.410392 -0.135087 5 C -0.055477 -0.036230 -0.055477 0.410392 5.083328 0.410392 6 C 0.443720 -0.105271 -0.030528 -0.135087 0.410392 5.342737 7 N -0.053686 0.002451 -0.000342 0.004170 -0.052041 0.315261 8 O 0.006620 0.000085 0.000136 0.004920 0.033378 -0.133439 9 O 0.036504 0.004677 0.000073 0.000110 0.005428 -0.135940 10 H 0.004789 -0.001430 0.004789 -0.027028 0.396183 -0.027029 11 N -0.000342 0.002451 -0.053686 0.315261 -0.052041 0.004170 12 O 0.000136 0.000085 0.006620 -0.133440 0.033377 0.004920 13 O 0.000073 0.004677 0.036504 -0.135941 0.005428 0.000110 14 H 0.007322 -0.037599 0.403218 -0.028047 0.005600 -0.001916 15 Br -0.078368 0.326459 -0.078369 0.010371 0.000226 0.010371 16 H 0.403217 -0.037598 0.007322 -0.001916 0.005600 -0.028047 7 8 9 10 11 12 1 C -0.053686 0.006620 0.036504 0.004789 -0.000342 0.000136 2 C 0.002451 0.000085 0.004677 -0.001430 0.002451 0.000085 3 C -0.000342 0.000136 0.000073 0.004789 -0.053686 0.006620 4 C 0.004170 0.004920 0.000110 -0.027028 0.315261 -0.133440 5 C -0.052041 0.033378 0.005428 0.396183 -0.052041 0.033377 6 C 0.315261 -0.133439 -0.135940 -0.027029 0.004170 0.004920 7 N 5.444138 0.497342 0.495178 -0.007623 -0.000014 -0.000017 8 O 0.497342 7.950100 -0.111985 0.015939 -0.000017 0.000005 9 O 0.495178 -0.111985 7.958636 0.000586 0.000000 0.000000 10 H -0.007623 0.015939 0.000586 0.424791 -0.007623 0.015939 11 N -0.000014 -0.000017 0.000000 -0.007623 5.444136 0.497342 12 O -0.000017 0.000005 0.000000 0.015939 0.497342 7.950101 13 O 0.000000 0.000000 0.000000 0.000586 0.495178 -0.111984 14 H 0.000016 -0.000001 -0.000001 -0.000133 -0.008100 0.000619 15 Br -0.000178 0.000004 0.000009 0.000038 -0.000178 0.000004 16 H -0.008100 0.000619 0.016751 -0.000133 0.000016 -0.000001 13 14 15 16 1 C 0.000073 0.007322 -0.078368 0.403217 2 C 0.004677 -0.037599 0.326459 -0.037598 3 C 0.036504 0.403218 -0.078369 0.007322 4 C -0.135941 -0.028047 0.010371 -0.001916 5 C 0.005428 0.005600 0.000226 0.005600 6 C 0.000110 -0.001916 0.010371 -0.028047 7 N 0.000000 0.000016 -0.000178 -0.008100 8 O 0.000000 -0.000001 0.000004 0.000619 9 O 0.000000 -0.000001 0.000009 0.016751 10 H 0.000586 -0.000133 0.000038 -0.000133 11 N 0.495178 -0.008100 -0.000178 0.000016 12 O -0.111984 0.000619 0.000004 -0.000001 13 O 7.958635 0.016750 0.000009 -0.000001 14 H 0.016750 0.449086 -0.001873 -0.000014 15 Br 0.000009 -0.001873 34.843310 -0.001873 16 H -0.000001 -0.000014 -0.001873 0.449086 Mulliken charges: 1 1 C -0.112475 2 C 0.004902 3 C -0.112475 4 C 0.065574 5 C -0.138066 6 C 0.065577 7 N 0.363443 8 O -0.263706 9 O -0.270027 10 H 0.207357 11 N 0.363445 12 O -0.263707 13 O -0.270026 14 H 0.195074 15 Br -0.029963 16 H 0.195074 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082598 2 C 0.004902 3 C 0.082599 4 C 0.065574 5 C 0.069291 6 C 0.065577 7 N 0.363443 8 O -0.263706 9 O -0.270027 11 N 0.363445 12 O -0.263707 13 O -0.270026 15 Br -0.029963 Electronic spatial extent (au): = 3650.5264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9581 Y= 0.0000 Z= 0.0004 Tot= 2.9581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.8501 YY= -103.9489 ZZ= -83.5898 XY= -0.0001 XZ= -0.0008 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6128 YY= -10.4859 ZZ= 9.8731 XY= -0.0001 XZ= -0.0008 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 108.6408 YYY= -0.0001 ZZZ= -0.0011 XYY= 66.8380 XXY= 0.0002 XXZ= 0.0009 XZZ= 15.2106 YZZ= 0.0000 YYZ= 0.0045 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2154.7890 YYYY= -2165.2780 ZZZZ= -83.1966 XXXY= -0.0016 XXXZ= -0.0027 YYYX= -0.0013 YYYZ= 0.0023 ZZZX= 0.0006 ZZZY= -0.0002 XXYY= -762.8161 XXZZ= -361.9619 YYZZ= -306.4709 XXYZ= 0.0016 YYXZ= -0.0076 ZZXY= -0.0001 N-N= 1.039134833208D+03 E-N=-9.728464851297D+03 KE= 3.208572103936D+03 1\1\GINC-COMPUTE-0-10\SP\RM062X\CC-pVTZ\C6H3Br1N2O4\ZDANOVSKAIA\25-May -2016\0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\5. m,m-dinitro bromob enzene NMR\\0,1\C\C,1,1.3861498\C,2,1.3861493,1,121.01593\C,3,1.38257, 2,118.07445,1,0.0002397,0\C,4,1.3798553,3,123.24859,2,-0.0001846,0\C,1 ,1.3825692,2,118.07453,3,-0.0002627,0\N,6,1.4811646,1,118.32423,2,179. 99992,0\O,7,1.2072348,6,117.09316,1,-179.99739,0\O,7,1.2081913,6,117.1 1378,1,-0.0048632,0\H,5,1.078454,4,121.83097,3,179.99959,0\N,4,1.48116 36,3,118.32414,2,-179.99982,0\O,11,1.2072347,4,117.09293,3,179.99393,0 \O,11,1.2081901,4,117.11355,3,0.0079989,0\H,3,1.0793245,2,121.87506,1, -179.99959,0\Br,2,1.883258,1,119.49204,6,179.99993,0\H,1,1.0793247,2,1 21.875,3,179.9996,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-3214.87486 4\RMSD=3.580e-09\Dipole=-1.0129985,0.0001858,0.5729561\Quadrupole=-1.5 442323,7.3404087,-5.7961764,0.0007588,-3.5358966,0.0000038\PG=C01 [X(C 6H3Br1N2O4)]\\@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 1 hours 25 minutes 29.1 seconds. File lengths (MBytes): RWF= 118 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 20:37:11 2016.