Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567393/Gau-6541.inp" -scrdir="/scratch/webmo-5066/567393/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6542. 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 OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- 5. p-Br Nitrobenzene Opt+Vib ---------------------------- 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 H 4 B10 3 A9 2 D8 0 Br 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.39248 B2 1.39425 B3 1.39425 B4 1.39248 B5 1.39036 B6 1.47013 B7 1.23474 B8 1.23474 B9 1.08322 B10 1.08399 B11 1.89204 B12 1.08399 B13 1.08322 A1 119.72623 A2 120.90856 A3 119.72623 A4 118.70921 A5 118.88972 A6 117.47575 A7 117.47575 A8 121.35288 A9 120.12501 A10 119.54572 A11 120.14876 A12 121.35288 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3925 estimate D2E/DX2 ! ! R2 R(1,6) 1.3904 estimate D2E/DX2 ! ! R3 R(1,14) 1.0832 estimate D2E/DX2 ! ! R4 R(2,3) 1.3942 estimate D2E/DX2 ! ! R5 R(2,13) 1.084 estimate D2E/DX2 ! ! R6 R(3,4) 1.3942 estimate D2E/DX2 ! ! R7 R(3,12) 1.892 estimate D2E/DX2 ! ! R8 R(4,5) 1.3925 estimate D2E/DX2 ! ! R9 R(4,11) 1.084 estimate D2E/DX2 ! ! R10 R(5,6) 1.3904 estimate D2E/DX2 ! ! R11 R(5,10) 1.0832 estimate D2E/DX2 ! ! R12 R(6,7) 1.4701 estimate D2E/DX2 ! ! R13 R(7,8) 1.2347 estimate D2E/DX2 ! ! R14 R(7,9) 1.2347 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.7092 estimate D2E/DX2 ! ! A2 A(2,1,14) 121.3529 estimate D2E/DX2 ! ! A3 A(6,1,14) 119.9379 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.7262 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.1488 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.125 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.9086 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.5457 estimate D2E/DX2 ! ! A9 A(4,3,12) 119.5457 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.7262 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.125 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.1488 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.7092 estimate D2E/DX2 ! ! A14 A(4,5,10) 121.3529 estimate D2E/DX2 ! ! A15 A(6,5,10) 119.9379 estimate D2E/DX2 ! ! A16 A(1,6,5) 122.2206 estimate D2E/DX2 ! ! A17 A(1,6,7) 118.8897 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.8897 estimate D2E/DX2 ! ! A19 A(6,7,8) 117.4757 estimate D2E/DX2 ! ! A20 A(6,7,9) 117.4758 estimate D2E/DX2 ! ! A21 A(8,7,9) 125.0485 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(10,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(10,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D26 D(1,6,7,9) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.392482 3 6 0 1.210772 0.000000 2.083829 4 6 0 2.425876 0.000000 1.400125 5 6 0 2.434650 0.000000 0.007670 6 6 0 1.219441 0.000000 -0.667879 7 7 0 1.224073 0.000000 -2.138000 8 8 0 2.321331 0.000000 -2.704222 9 8 0 0.130404 0.000000 -2.711124 10 1 0 3.363233 0.000000 -0.550099 11 1 0 3.359778 0.000000 1.950450 12 35 0 1.204811 0.000000 3.975860 13 1 0 -0.937351 0.000000 1.936911 14 1 0 -0.925050 0.000000 -0.563609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392482 0.000000 3 C 2.410044 1.394249 0.000000 4 C 2.800933 2.425888 1.394249 0.000000 5 C 2.434662 2.800933 2.410044 1.392482 0.000000 6 C 1.390360 2.394186 2.751722 2.394186 1.390359 7 N 2.463615 3.736664 4.221850 3.736664 2.463615 8 O 3.563902 4.708669 4.915157 4.105678 2.714259 9 O 2.714259 4.105678 4.915157 4.708669 3.563902 10 H 3.407924 3.883935 3.401568 2.163795 1.083223 11 H 3.884889 3.405794 2.153141 1.083988 2.151802 12 Br 4.154400 2.850511 1.892041 2.850511 4.154400 13 H 2.151802 1.083988 2.153141 3.405794 3.884889 14 H 1.083223 2.163795 3.401568 3.883935 3.407924 6 7 8 9 10 6 C 0.000000 7 N 1.470128 0.000000 8 O 2.315351 1.234740 0.000000 9 O 2.315351 1.234740 2.190938 0.000000 10 H 2.147024 2.664101 2.392865 3.888600 0.000000 11 H 3.381817 4.612663 4.769102 5.670902 2.500551 12 Br 4.643763 6.113891 6.772748 6.772748 5.014289 13 H 3.381817 4.612663 5.670902 4.769102 4.967921 14 H 2.147025 2.664101 3.888600 2.392865 4.288304 11 12 13 14 11 H 0.000000 12 Br 2.957393 0.000000 13 H 4.297150 2.957393 0.000000 14 H 4.967921 5.014289 2.500551 0.000000 Stoichiometry C6H4BrNO2 Framework group C2V[C2(NCCBr),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.217331 -1.107776 2 6 0 0.000000 1.212944 0.284699 3 6 0 0.000000 0.000000 0.972228 4 6 0 0.000000 -1.212944 0.284699 5 6 0 0.000000 -1.217331 -1.107776 6 6 0 0.000000 0.000000 -1.779494 7 7 0 0.000000 0.000000 -3.249622 8 8 0 0.000000 -1.095469 -3.819298 9 8 0 0.000000 1.095469 -3.819298 10 1 0 0.000000 -2.144152 -1.668468 11 1 0 0.000000 -2.148575 0.832079 12 35 0 0.000000 0.000000 2.864269 13 1 0 0.000000 2.148575 0.832079 14 1 0 0.000000 2.144152 -1.668468 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9533306 0.3754634 0.3428971 Standard basis: CC-pVTZ (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A1 symmetry. There are 54 symmetry adapted cartesian basis functions of A2 symmetry. There are 76 symmetry adapted cartesian basis functions of B1 symmetry. There are 129 symmetry adapted cartesian basis functions of B2 symmetry. There are 138 symmetry adapted basis functions of A1 symmetry. There are 51 symmetry adapted basis functions of A2 symmetry. There are 69 symmetry adapted basis functions of B1 symmetry. There are 111 symmetry adapted basis functions of B2 symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 699.7226469125 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 369 RedAO= T EigKep= 4.07D-05 NBF= 138 51 69 111 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 138 51 69 111 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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (B2) (B1) Virtual (B1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (A1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.37258016 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B1) (B2) (A2) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -485.40028 -63.38820 -57.20867 -57.20634 -57.20621 Alpha occ. eigenvalues -- -19.67352 -19.67349 -15.01186 -10.63884 -10.62720 Alpha occ. eigenvalues -- -10.59359 -10.59357 -10.59024 -10.59023 -9.05254 Alpha occ. eigenvalues -- -6.87562 -6.86675 -6.86636 -2.90953 -2.90634 Alpha occ. eigenvalues -- -2.90593 -2.89776 -2.89776 -1.36386 -1.18262 Alpha occ. eigenvalues -- -1.02367 -0.95180 -0.89275 -0.88310 -0.79215 Alpha occ. eigenvalues -- -0.74217 -0.69580 -0.66484 -0.62998 -0.61506 Alpha occ. eigenvalues -- -0.57511 -0.56745 -0.55529 -0.53524 -0.49453 Alpha occ. eigenvalues -- -0.45708 -0.45484 -0.40857 -0.40214 -0.39383 Alpha occ. eigenvalues -- -0.39087 -0.37267 -0.35311 -0.32959 Alpha virt. eigenvalues -- -0.07149 -0.01987 0.01565 0.01957 0.07415 Alpha virt. eigenvalues -- 0.08737 0.10782 0.13609 0.15981 0.17329 Alpha virt. eigenvalues -- 0.18150 0.21933 0.23661 0.24841 0.24846 Alpha virt. eigenvalues -- 0.26703 0.28896 0.30246 0.30478 0.31186 Alpha virt. eigenvalues -- 0.31451 0.31830 0.32966 0.33683 0.34943 Alpha virt. eigenvalues -- 0.36070 0.36857 0.38958 0.39427 0.40711 Alpha virt. eigenvalues -- 0.40884 0.42409 0.43123 0.43134 0.44546 Alpha virt. eigenvalues -- 0.45069 0.47938 0.48402 0.49781 0.50397 Alpha virt. eigenvalues -- 0.51525 0.53092 0.56103 0.56625 0.59049 Alpha virt. eigenvalues -- 0.59371 0.61172 0.62762 0.62767 0.64211 Alpha virt. eigenvalues -- 0.65640 0.67534 0.67550 0.71242 0.71769 Alpha virt. eigenvalues -- 0.72158 0.74863 0.75248 0.76477 0.76602 Alpha virt. eigenvalues -- 0.76712 0.79221 0.82149 0.82543 0.85738 Alpha virt. eigenvalues -- 0.86611 0.87349 0.88285 0.89020 0.90609 Alpha virt. eigenvalues -- 0.93350 0.96536 0.97697 0.99222 1.00448 Alpha virt. eigenvalues -- 1.04563 1.05085 1.05132 1.08648 1.10506 Alpha virt. eigenvalues -- 1.11160 1.11922 1.15722 1.16110 1.17522 Alpha virt. eigenvalues -- 1.21250 1.22440 1.25563 1.28736 1.29499 Alpha virt. eigenvalues -- 1.32044 1.32058 1.32563 1.33064 1.37218 Alpha virt. eigenvalues -- 1.41566 1.42664 1.42877 1.47230 1.48565 Alpha virt. eigenvalues -- 1.48729 1.49745 1.50147 1.51659 1.53125 Alpha virt. eigenvalues -- 1.54940 1.55051 1.55994 1.59113 1.62941 Alpha virt. eigenvalues -- 1.63476 1.66523 1.68224 1.69138 1.70648 Alpha virt. eigenvalues -- 1.71426 1.74705 1.77098 1.79445 1.80123 Alpha virt. eigenvalues -- 1.82775 1.84990 1.87184 1.88644 1.91842 Alpha virt. eigenvalues -- 1.95090 1.95352 1.96912 2.00078 2.02004 Alpha virt. eigenvalues -- 2.02410 2.05468 2.08747 2.12323 2.14544 Alpha virt. eigenvalues -- 2.18516 2.19069 2.21131 2.22049 2.25977 Alpha virt. eigenvalues -- 2.26805 2.27142 2.27225 2.30478 2.35451 Alpha virt. eigenvalues -- 2.35754 2.38389 2.39558 2.40586 2.41911 Alpha virt. eigenvalues -- 2.44814 2.50767 2.51847 2.51903 2.54447 Alpha virt. eigenvalues -- 2.61853 2.62953 2.65057 2.66148 2.67865 Alpha virt. eigenvalues -- 2.69588 2.70339 2.71711 2.75885 2.76766 Alpha virt. eigenvalues -- 2.77802 2.79360 2.79703 2.83385 2.84225 Alpha virt. eigenvalues -- 2.88737 2.89286 2.89362 2.94013 2.96379 Alpha virt. eigenvalues -- 2.97025 2.99609 2.99904 3.02009 3.02148 Alpha virt. eigenvalues -- 3.03339 3.03759 3.03986 3.06532 3.08254 Alpha virt. eigenvalues -- 3.08718 3.09672 3.12054 3.12867 3.14232 Alpha virt. eigenvalues -- 3.17360 3.17774 3.23064 3.27070 3.28665 Alpha virt. eigenvalues -- 3.30500 3.31360 3.31998 3.32342 3.35482 Alpha virt. eigenvalues -- 3.38680 3.39290 3.39394 3.44254 3.47157 Alpha virt. eigenvalues -- 3.48556 3.53056 3.58404 3.60436 3.60779 Alpha virt. eigenvalues -- 3.63957 3.64917 3.68005 3.69543 3.70142 Alpha virt. eigenvalues -- 3.72992 3.73399 3.75399 3.75405 3.77689 Alpha virt. eigenvalues -- 3.78534 3.79920 3.82382 3.85162 3.86769 Alpha virt. eigenvalues -- 3.89349 3.95874 3.97067 3.98207 4.00592 Alpha virt. eigenvalues -- 4.03322 4.03437 4.04305 4.04590 4.05322 Alpha virt. eigenvalues -- 4.08992 4.13980 4.14942 4.16312 4.16968 Alpha virt. eigenvalues -- 4.18846 4.19914 4.22881 4.23692 4.24110 Alpha virt. eigenvalues -- 4.26105 4.28432 4.28687 4.30132 4.34150 Alpha virt. eigenvalues -- 4.42766 4.42781 4.48619 4.50540 4.55023 Alpha virt. eigenvalues -- 4.56930 4.59129 4.61827 4.62950 4.64631 Alpha virt. eigenvalues -- 4.69049 4.71706 4.72028 4.73267 4.79329 Alpha virt. eigenvalues -- 4.81475 4.85526 4.87023 4.92954 4.94509 Alpha virt. eigenvalues -- 4.95639 4.96160 5.04701 5.07319 5.11869 Alpha virt. eigenvalues -- 5.14653 5.15189 5.15387 5.21588 5.22824 Alpha virt. eigenvalues -- 5.26056 5.30989 5.34783 5.36932 5.47773 Alpha virt. eigenvalues -- 5.54415 5.56103 5.59074 5.61073 5.73047 Alpha virt. eigenvalues -- 5.77174 5.85710 5.90234 5.94131 6.19384 Alpha virt. eigenvalues -- 6.22170 6.27483 6.29223 6.38992 6.40797 Alpha virt. eigenvalues -- 6.41159 6.47290 6.51396 6.62746 6.81879 Alpha virt. eigenvalues -- 6.81893 6.83564 7.02774 7.13320 7.17783 Alpha virt. eigenvalues -- 7.47822 8.14255 9.46926 11.69592 12.06577 Alpha virt. eigenvalues -- 12.46483 12.88527 13.27518 13.49747 15.15418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.940860 0.470071 -0.054702 -0.026625 -0.045786 0.439227 2 C 0.470071 5.029801 0.445146 -0.061004 -0.026625 -0.078887 3 C -0.054702 0.445146 5.022741 0.445146 -0.054702 -0.037099 4 C -0.026625 -0.061004 0.445146 5.029801 0.470071 -0.078887 5 C -0.045786 -0.026625 -0.054702 0.470071 4.940860 0.439227 6 C 0.439227 -0.078887 -0.037099 -0.078887 0.439227 5.275504 7 N -0.053018 0.003038 -0.000493 0.003038 -0.053018 0.312273 8 O 0.005669 0.000042 -0.000052 0.003148 0.035372 -0.133758 9 O 0.035372 0.003148 -0.000052 0.000042 0.005669 -0.133758 10 H 0.004167 -0.001046 0.005431 -0.034811 0.418730 -0.039581 11 H -0.001468 0.007312 -0.052568 0.423502 -0.036519 0.007134 12 Br 0.007959 -0.078218 0.323104 -0.078218 0.007959 -0.001468 13 H -0.036519 0.423502 -0.052568 0.007312 -0.001468 0.007134 14 H 0.418730 -0.034811 0.005431 -0.001046 0.004167 -0.039581 7 8 9 10 11 12 1 C -0.053018 0.005669 0.035372 0.004167 -0.001468 0.007959 2 C 0.003038 0.000042 0.003148 -0.001046 0.007312 -0.078218 3 C -0.000493 -0.000052 -0.000052 0.005431 -0.052568 0.323104 4 C 0.003038 0.003148 0.000042 -0.034811 0.423502 -0.078218 5 C -0.053018 0.035372 0.005669 0.418730 -0.036519 0.007959 6 C 0.312273 -0.133758 -0.133758 -0.039581 0.007134 -0.001468 7 N 5.484836 0.485590 0.485590 -0.007711 -0.000098 0.000015 8 O 0.485590 7.975583 -0.104642 0.016564 -0.000021 0.000000 9 O 0.485590 -0.104642 7.975583 0.000583 0.000006 0.000000 10 H -0.007711 0.016564 0.000583 0.483058 -0.006627 -0.000144 11 H -0.000098 -0.000021 0.000006 -0.006627 0.513679 -0.002301 12 Br 0.000015 0.000000 0.000000 -0.000144 -0.002301 34.879519 13 H -0.000098 0.000006 -0.000021 0.000036 -0.000107 -0.002301 14 H -0.007711 0.000583 0.016564 -0.000217 0.000036 -0.000144 13 14 1 C -0.036519 0.418730 2 C 0.423502 -0.034811 3 C -0.052568 0.005431 4 C 0.007312 -0.001046 5 C -0.001468 0.004167 6 C 0.007134 -0.039581 7 N -0.000098 -0.007711 8 O 0.000006 0.000583 9 O -0.000021 0.016564 10 H 0.000036 -0.000217 11 H -0.000107 0.000036 12 Br -0.002301 -0.000144 13 H 0.513679 -0.006627 14 H -0.006627 0.483058 Mulliken charges: 1 1 C -0.103937 2 C -0.101470 3 C 0.005234 4 C -0.101470 5 C -0.103937 6 C 0.062519 7 N 0.347768 8 O -0.284083 9 O -0.284083 10 H 0.161568 11 H 0.148041 12 Br -0.055761 13 H 0.148041 14 H 0.161568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057631 2 C 0.046571 3 C 0.005234 4 C 0.046571 5 C 0.057631 6 C 0.062519 7 N 0.347768 8 O -0.284083 9 O -0.284083 12 Br -0.055761 Electronic spatial extent (au): = 2718.9118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.2668 Tot= 3.2668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.5954 YY= -64.0586 ZZ= -88.8434 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9037 YY= 10.4405 ZZ= -14.3443 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 160.0812 XYY= 0.0000 XXY= 0.0000 XXZ= 16.4367 XZZ= 0.0000 YZZ= 0.0000 YYZ= 27.8733 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.3653 YYYY= -361.2126 ZZZZ= -2858.7933 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.1292 XXZZ= -423.7018 YYZZ= -520.7334 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.997226469125D+02 E-N=-8.569463955564D+03 KE= 3.004700510540D+03 Symmetry A1 KE= 2.127875951695D+03 Symmetry A2 KE= 5.007408999656D+01 Symmetry B1 KE= 3.409590075412D+02 Symmetry B2 KE= 4.857914613066D+02 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003983652 0.000000000 0.003279519 2 6 0.001057409 0.000000000 -0.002307486 3 6 0.000021897 0.000000000 -0.006950282 4 6 -0.001042849 0.000000000 -0.002314103 5 6 -0.004004237 0.000000000 0.003254353 6 6 -0.000016546 0.000000000 0.005251754 7 7 0.000086455 0.000000000 -0.027441512 8 8 -0.032576354 0.000000000 0.015044910 9 8 0.032480910 0.000000000 0.015249874 10 1 -0.002730428 0.000000000 0.001280968 11 1 -0.002531737 0.000000000 -0.001245542 12 35 0.000009990 0.000000000 -0.003171035 13 1 0.002539535 0.000000000 -0.001229565 14 1 0.002722303 0.000000000 0.001298147 ------------------------------------------------------------------- Cartesian Forces: Max 0.032576354 RMS 0.009147434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035848382 RMS 0.006878722 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00764 0.00764 0.01786 0.02165 0.02170 Eigenvalues --- 0.02176 0.02178 0.02189 0.02200 0.02203 Eigenvalues --- 0.02213 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18645 0.22000 0.22997 0.24000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.35517 0.35517 Eigenvalues --- 0.35608 0.35608 0.35725 0.42569 0.42729 Eigenvalues --- 0.46645 0.46889 0.46941 0.47197 0.89140 Eigenvalues --- 0.89140 RFO step: Lambda=-3.85659652D-03 EMin= 7.64121306D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01395414 RMS(Int)= 0.00002998 Iteration 2 RMS(Cart)= 0.00003430 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 8.86D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63141 -0.00861 0.00000 -0.01822 -0.01822 2.61319 R2 2.62740 -0.00709 0.00000 -0.01502 -0.01502 2.61238 R3 2.04700 -0.00300 0.00000 -0.00834 -0.00834 2.03866 R4 2.63475 -0.00636 0.00000 -0.01341 -0.01341 2.62134 R5 2.04844 -0.00281 0.00000 -0.00784 -0.00784 2.04060 R6 2.63475 -0.00636 0.00000 -0.01341 -0.01341 2.62134 R7 3.57544 -0.00317 0.00000 -0.01666 -0.01666 3.55878 R8 2.63141 -0.00861 0.00000 -0.01822 -0.01822 2.61319 R9 2.04844 -0.00281 0.00000 -0.00784 -0.00784 2.04060 R10 2.62740 -0.00709 0.00000 -0.01502 -0.01502 2.61238 R11 2.04700 -0.00300 0.00000 -0.00834 -0.00834 2.03866 R12 2.77814 -0.00285 0.00000 -0.00790 -0.00790 2.77024 R13 2.33332 -0.03585 0.00000 -0.04004 -0.04004 2.29328 R14 2.33332 -0.03585 0.00000 -0.04004 -0.04004 2.29328 A1 2.07187 -0.00015 0.00000 -0.00064 -0.00064 2.07122 A2 2.11801 0.00039 0.00000 0.00224 0.00224 2.12025 A3 2.09331 -0.00024 0.00000 -0.00160 -0.00160 2.09171 A4 2.08962 -0.00168 0.00000 -0.00687 -0.00687 2.08275 A5 2.09699 0.00106 0.00000 0.00476 0.00476 2.10175 A6 2.09658 0.00062 0.00000 0.00211 0.00211 2.09868 A7 2.11025 0.00235 0.00000 0.01007 0.01007 2.12032 A8 2.08647 -0.00117 0.00000 -0.00503 -0.00503 2.08143 A9 2.08647 -0.00117 0.00000 -0.00503 -0.00503 2.08143 A10 2.08962 -0.00168 0.00000 -0.00687 -0.00687 2.08275 A11 2.09658 0.00062 0.00000 0.00211 0.00211 2.09868 A12 2.09699 0.00106 0.00000 0.00476 0.00476 2.10175 A13 2.07187 -0.00015 0.00000 -0.00064 -0.00064 2.07122 A14 2.11801 0.00039 0.00000 0.00224 0.00224 2.12025 A15 2.09331 -0.00024 0.00000 -0.00160 -0.00160 2.09171 A16 2.13315 0.00132 0.00000 0.00495 0.00495 2.13810 A17 2.07502 -0.00066 0.00000 -0.00248 -0.00248 2.07254 A18 2.07502 -0.00066 0.00000 -0.00248 -0.00248 2.07254 A19 2.05034 0.00122 0.00000 0.00481 0.00481 2.05515 A20 2.05034 0.00122 0.00000 0.00481 0.00481 2.05515 A21 2.18251 -0.00244 0.00000 -0.00961 -0.00961 2.17289 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.035848 0.000450 NO RMS Force 0.006879 0.000300 NO Maximum Displacement 0.047797 0.001800 NO RMS Displacement 0.013962 0.001200 NO Predicted change in Energy=-1.939433D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005300 0.000000 0.002756 2 6 0 0.002765 0.000000 1.385597 3 6 0 1.210824 0.000000 2.067353 4 6 0 2.423154 0.000000 1.393222 5 6 0 2.429333 0.000000 0.010393 6 6 0 1.219411 0.000000 -0.658300 7 7 0 1.224030 0.000000 -2.124240 8 8 0 2.299770 0.000000 -2.685922 9 8 0 0.151850 0.000000 -2.692689 10 1 0 3.351862 0.000000 -0.548871 11 1 0 3.351875 0.000000 1.944163 12 35 0 1.204891 0.000000 3.950567 13 1 0 -0.929408 0.000000 1.930674 14 1 0 -0.913687 0.000000 -0.562310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382843 0.000000 3 C 2.390784 1.387155 0.000000 4 C 2.789160 2.420401 1.387155 0.000000 5 C 2.424045 2.789160 2.390784 1.382843 0.000000 6 C 1.382412 2.378601 2.725667 2.378601 1.382412 7 N 2.451411 3.716240 4.191614 3.716240 2.451411 8 O 3.534627 4.674772 4.876416 4.081010 2.699426 9 O 2.699426 4.081010 4.876416 4.674772 3.534627 10 H 3.391721 3.867637 3.380632 2.152725 1.078812 11 H 3.868930 3.395369 2.144592 1.079841 2.142556 12 Br 4.126043 2.832698 1.883224 2.832698 4.126043 13 H 2.142556 1.079841 2.144592 3.395369 3.868930 14 H 1.078812 2.152725 3.380632 3.867637 3.391721 6 7 8 9 10 6 C 0.000000 7 N 1.465947 0.000000 8 O 2.297482 1.213550 0.000000 9 O 2.297482 1.213550 2.147931 0.000000 10 H 2.135257 2.647538 2.381991 3.851757 0.000000 11 H 3.364552 4.591255 4.748116 5.633876 2.493034 12 Br 4.608890 6.074837 6.726199 6.726199 4.985422 13 H 3.364552 4.591255 5.633876 4.748116 4.947466 14 H 2.135257 2.647538 3.851757 2.381991 4.265570 11 12 13 14 11 H 0.000000 12 Br 2.938571 0.000000 13 H 4.281304 2.938571 0.000000 14 H 4.947466 4.985422 2.493034 0.000000 Stoichiometry C6H4BrNO2 Framework group C2V[C2(NCCBr),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.212023 -1.098952 2 6 0 0.000000 1.210201 0.283890 3 6 0 0.000000 0.000000 0.961837 4 6 0 0.000000 -1.210201 0.283890 5 6 0 0.000000 -1.212023 -1.098952 6 6 0 0.000000 0.000000 -1.763830 7 7 0 0.000000 0.000000 -3.229777 8 8 0 0.000000 -1.073965 -3.794846 9 8 0 0.000000 1.073965 -3.794846 10 1 0 0.000000 -2.132785 -1.661120 11 1 0 0.000000 -2.140652 0.831901 12 35 0 0.000000 0.000000 2.845060 13 1 0 0.000000 2.140652 0.831901 14 1 0 0.000000 2.132785 -1.661120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0202490 0.3804943 0.3475962 Standard basis: CC-pVTZ (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A1 symmetry. There are 54 symmetry adapted cartesian basis functions of A2 symmetry. There are 76 symmetry adapted cartesian basis functions of B1 symmetry. There are 129 symmetry adapted cartesian basis functions of B2 symmetry. There are 138 symmetry adapted basis functions of A1 symmetry. There are 51 symmetry adapted basis functions of A2 symmetry. There are 69 symmetry adapted basis functions of B1 symmetry. There are 111 symmetry adapted basis functions of B2 symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 704.7393606817 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 369 RedAO= T EigKep= 3.88D-05 NBF= 138 51 69 111 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 138 51 69 111 Initial guess from the checkpoint file: "/scratch/webmo-5066/567393/Gau-6542.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -3010.37461135 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049790 0.000000000 -0.000433616 2 6 -0.001060863 0.000000000 0.000712341 3 6 0.000001949 0.000000000 -0.000618572 4 6 0.001056354 0.000000000 0.000719011 5 6 0.000052521 0.000000000 -0.000433293 6 6 -0.000006755 0.000000000 0.002144225 7 7 0.000034491 0.000000000 -0.010947714 8 8 -0.002699670 0.000000000 0.003653440 9 8 0.002676596 0.000000000 0.003670378 10 1 0.000047131 0.000000000 -0.000309576 11 1 -0.000133112 0.000000000 0.000224096 12 35 -0.000005369 0.000000000 0.001704217 13 1 0.000131698 0.000000000 0.000224931 14 1 -0.000045179 0.000000000 -0.000309867 ------------------------------------------------------------------- Cartesian Forces: Max 0.010947714 RMS 0.002029478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004084064 RMS 0.001062871 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.03D-03 DEPred=-1.94D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.60D-02 DXNew= 5.0454D-01 2.2798D-01 Trust test= 1.05D+00 RLast= 7.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00764 0.00764 0.01789 0.02165 0.02170 Eigenvalues --- 0.02176 0.02178 0.02189 0.02200 0.02203 Eigenvalues --- 0.02213 0.15967 0.16000 0.16000 0.16000 Eigenvalues --- 0.18882 0.22000 0.22925 0.24002 0.25000 Eigenvalues --- 0.25000 0.25000 0.25530 0.35212 0.35517 Eigenvalues --- 0.35566 0.35608 0.36375 0.42562 0.42653 Eigenvalues --- 0.46644 0.46888 0.47197 0.50494 0.77745 Eigenvalues --- 0.89140 RFO step: Lambda=-1.72989617D-04 EMin= 7.64121306D-03 Quartic linear search produced a step of 0.03154. Iteration 1 RMS(Cart)= 0.00251042 RMS(Int)= 0.00000925 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.08D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61319 0.00148 -0.00057 0.00307 0.00249 2.61569 R2 2.61238 0.00064 -0.00047 0.00121 0.00073 2.61311 R3 2.03866 0.00020 -0.00026 0.00050 0.00024 2.03890 R4 2.62134 0.00087 -0.00042 0.00183 0.00141 2.62275 R5 2.04060 0.00000 -0.00025 -0.00007 -0.00032 2.04028 R6 2.62134 0.00087 -0.00042 0.00183 0.00141 2.62275 R7 3.55878 0.00170 -0.00053 0.00932 0.00880 3.56758 R8 2.61319 0.00148 -0.00057 0.00307 0.00249 2.61569 R9 2.04060 0.00000 -0.00025 -0.00007 -0.00032 2.04028 R10 2.61238 0.00064 -0.00047 0.00121 0.00073 2.61311 R11 2.03866 0.00020 -0.00026 0.00050 0.00024 2.03890 R12 2.77024 0.00362 -0.00025 0.01038 0.01013 2.78037 R13 2.29328 -0.00408 -0.00126 -0.00521 -0.00647 2.28681 R14 2.29328 -0.00408 -0.00126 -0.00521 -0.00647 2.28681 A1 2.07122 0.00032 -0.00002 0.00136 0.00134 2.07257 A2 2.12025 0.00008 0.00007 0.00090 0.00097 2.12123 A3 2.09171 -0.00041 -0.00005 -0.00227 -0.00232 2.08939 A4 2.08275 -0.00007 -0.00022 -0.00035 -0.00057 2.08218 A5 2.10175 0.00030 0.00015 0.00189 0.00204 2.10379 A6 2.09868 -0.00023 0.00007 -0.00154 -0.00148 2.09721 A7 2.12032 -0.00013 0.00032 -0.00035 -0.00003 2.12029 A8 2.08143 0.00006 -0.00016 0.00017 0.00002 2.08145 A9 2.08143 0.00006 -0.00016 0.00017 0.00002 2.08145 A10 2.08275 -0.00007 -0.00022 -0.00035 -0.00057 2.08218 A11 2.09868 -0.00023 0.00007 -0.00154 -0.00148 2.09721 A12 2.10175 0.00030 0.00015 0.00189 0.00204 2.10379 A13 2.07122 0.00032 -0.00002 0.00136 0.00134 2.07257 A14 2.12025 0.00008 0.00007 0.00090 0.00097 2.12123 A15 2.09171 -0.00041 -0.00005 -0.00227 -0.00232 2.08939 A16 2.13810 -0.00037 0.00016 -0.00168 -0.00152 2.13658 A17 2.07254 0.00019 -0.00008 0.00084 0.00076 2.07330 A18 2.07254 0.00019 -0.00008 0.00084 0.00076 2.07330 A19 2.05515 -0.00152 0.00015 -0.00623 -0.00608 2.04907 A20 2.05515 -0.00152 0.00015 -0.00623 -0.00608 2.04907 A21 2.17289 0.00304 -0.00030 0.01246 0.01216 2.18506 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004084 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.013392 0.001800 NO RMS Displacement 0.002510 0.001200 NO Predicted change in Energy=-8.837752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005468 0.000000 0.002142 2 6 0 0.002125 0.000000 1.386301 3 6 0 1.210820 0.000000 2.068443 4 6 0 2.423790 0.000000 1.393931 5 6 0 2.429169 0.000000 0.009778 6 6 0 1.219416 0.000000 -0.660024 7 7 0 1.224052 0.000000 -2.131326 8 8 0 2.300143 0.000000 -2.684891 9 8 0 0.151470 0.000000 -2.691660 10 1 0 3.350934 0.000000 -0.550988 11 1 0 3.351558 0.000000 1.946140 12 35 0 1.204873 0.000000 3.956313 13 1 0 -0.929104 0.000000 1.932654 14 1 0 -0.912745 0.000000 -0.564420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384163 0.000000 3 C 2.392169 1.387898 0.000000 4 C 2.790225 2.421677 1.387898 0.000000 5 C 2.423713 2.790225 2.392169 1.384163 0.000000 6 C 1.382800 2.381018 2.728480 2.381018 1.382800 7 N 2.456957 3.723816 4.199790 3.723816 2.456957 8 O 3.533509 4.674986 4.876557 4.080695 2.697757 9 O 2.697757 4.080695 4.876557 4.674986 3.533509 10 H 3.390884 3.868799 3.382529 2.154600 1.078939 11 H 3.869812 3.395898 2.144228 1.079671 2.144831 12 Br 4.132074 2.837528 1.887880 2.837528 4.132074 13 H 2.144831 1.079671 2.144228 3.395898 3.869812 14 H 1.078939 2.154600 3.382529 3.868799 3.390884 6 7 8 9 10 6 C 0.000000 7 N 1.471310 0.000000 8 O 2.295225 1.210127 0.000000 9 O 2.295225 1.210127 2.148684 0.000000 10 H 2.134304 2.649735 2.378593 3.849552 0.000000 11 H 3.367212 4.599132 4.748887 5.634693 2.497128 12 Br 4.616360 6.087670 6.730915 6.730915 4.992128 13 H 3.367212 4.599132 5.634693 4.748887 4.948454 14 H 2.134304 2.649735 3.849552 2.378593 4.263700 11 12 13 14 11 H 0.000000 12 Br 2.940927 0.000000 13 H 4.280683 2.940927 0.000000 14 H 4.948454 4.992128 2.497128 0.000000 Stoichiometry C6H4BrNO2 Framework group C2V[C2(NCCBr),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211856 -1.101250 2 6 0 0.000000 1.210839 0.282912 3 6 0 0.000000 0.000000 0.961242 4 6 0 0.000000 -1.210839 0.282912 5 6 0 0.000000 -1.211856 -1.101250 6 6 0 0.000000 0.000000 -1.767238 7 7 0 0.000000 0.000000 -3.238547 8 8 0 0.000000 -1.074342 -3.795499 9 8 0 0.000000 1.074342 -3.795499 10 1 0 0.000000 -2.131850 -1.664917 11 1 0 0.000000 -2.140341 0.832197 12 35 0 0.000000 0.000000 2.849122 13 1 0 0.000000 2.140341 0.832197 14 1 0 0.000000 2.131850 -1.664917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0188882 0.3796276 0.3468627 Standard basis: CC-pVTZ (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A1 symmetry. There are 54 symmetry adapted cartesian basis functions of A2 symmetry. There are 76 symmetry adapted cartesian basis functions of B1 symmetry. There are 129 symmetry adapted cartesian basis functions of B2 symmetry. There are 138 symmetry adapted basis functions of A1 symmetry. There are 51 symmetry adapted basis functions of A2 symmetry. There are 69 symmetry adapted basis functions of B1 symmetry. There are 111 symmetry adapted basis functions of B2 symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 704.1900938307 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 369 RedAO= T EigKep= 3.91D-05 NBF= 138 51 69 111 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 138 51 69 111 Initial guess from the checkpoint file: "/scratch/webmo-5066/567393/Gau-6542.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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) = -3010.37470327 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166716 0.000000000 -0.000134634 2 6 -0.000075191 0.000000000 0.000251066 3 6 0.000000621 0.000000000 -0.000197059 4 6 0.000073607 0.000000000 0.000251535 5 6 -0.000165865 0.000000000 -0.000135682 6 6 -0.000006837 0.000000000 0.002170251 7 7 0.000003923 0.000000000 -0.001245340 8 8 -0.000018600 0.000000000 -0.000407056 9 8 0.000021164 0.000000000 -0.000406931 10 1 0.000148712 0.000000000 -0.000046058 11 1 0.000074329 0.000000000 0.000066498 12 35 0.000000585 0.000000000 -0.000185625 13 1 -0.000074747 0.000000000 0.000066029 14 1 -0.000148419 0.000000000 -0.000046995 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170251 RMS 0.000407193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059337 RMS 0.000283532 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.19D-05 DEPred=-8.84D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.0454D-01 6.9493D-02 Trust test= 1.04D+00 RLast= 2.32D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00764 0.00764 0.01788 0.02165 0.02170 Eigenvalues --- 0.02176 0.02178 0.02189 0.02200 0.02203 Eigenvalues --- 0.02213 0.15926 0.16000 0.16000 0.16018 Eigenvalues --- 0.18967 0.22000 0.22475 0.23797 0.25000 Eigenvalues --- 0.25000 0.25000 0.27198 0.31431 0.35517 Eigenvalues --- 0.35556 0.35608 0.35714 0.42561 0.42707 Eigenvalues --- 0.46644 0.46868 0.47197 0.50053 0.83642 Eigenvalues --- 0.89140 RFO step: Lambda=-1.56311486D-05 EMin= 7.64121306D-03 Quartic linear search produced a step of 0.04191. Iteration 1 RMS(Cart)= 0.00147550 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.46D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61569 0.00013 0.00010 0.00027 0.00037 2.61606 R2 2.61311 0.00003 0.00003 0.00001 0.00004 2.61315 R3 2.03890 0.00015 0.00001 0.00040 0.00041 2.03931 R4 2.62275 -0.00003 0.00006 -0.00010 -0.00004 2.62270 R5 2.04028 0.00010 -0.00001 0.00023 0.00021 2.04050 R6 2.62275 -0.00003 0.00006 -0.00010 -0.00004 2.62270 R7 3.56758 -0.00019 0.00037 -0.00079 -0.00042 3.56716 R8 2.61569 0.00013 0.00010 0.00027 0.00037 2.61606 R9 2.04028 0.00010 -0.00001 0.00023 0.00021 2.04050 R10 2.61311 0.00003 0.00003 0.00001 0.00004 2.61315 R11 2.03890 0.00015 0.00001 0.00040 0.00041 2.03931 R12 2.78037 0.00206 0.00042 0.00631 0.00674 2.78711 R13 2.28681 0.00017 -0.00027 -0.00029 -0.00056 2.28625 R14 2.28681 0.00017 -0.00027 -0.00029 -0.00056 2.28625 A1 2.07257 -0.00003 0.00006 -0.00005 0.00001 2.07258 A2 2.12123 -0.00002 0.00004 -0.00015 -0.00011 2.12111 A3 2.08939 0.00005 -0.00010 0.00020 0.00010 2.08949 A4 2.08218 -0.00013 -0.00002 -0.00065 -0.00067 2.08151 A5 2.10379 0.00008 0.00009 0.00053 0.00061 2.10441 A6 2.09721 0.00005 -0.00006 0.00012 0.00006 2.09727 A7 2.12029 0.00023 0.00000 0.00104 0.00104 2.12132 A8 2.08145 -0.00012 0.00000 -0.00052 -0.00052 2.08093 A9 2.08145 -0.00012 0.00000 -0.00052 -0.00052 2.08093 A10 2.08218 -0.00013 -0.00002 -0.00065 -0.00067 2.08151 A11 2.09721 0.00005 -0.00006 0.00012 0.00006 2.09727 A12 2.10379 0.00008 0.00009 0.00053 0.00061 2.10441 A13 2.07257 -0.00003 0.00006 -0.00005 0.00001 2.07258 A14 2.12123 -0.00002 0.00004 -0.00015 -0.00011 2.12111 A15 2.08939 0.00005 -0.00010 0.00020 0.00010 2.08949 A16 2.13658 0.00008 -0.00006 0.00036 0.00029 2.13687 A17 2.07330 -0.00004 0.00003 -0.00018 -0.00015 2.07316 A18 2.07330 -0.00004 0.00003 -0.00018 -0.00015 2.07316 A19 2.04907 0.00028 -0.00025 0.00096 0.00071 2.04977 A20 2.04907 0.00028 -0.00025 0.00096 0.00071 2.04977 A21 2.18506 -0.00056 0.00051 -0.00193 -0.00142 2.18364 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.006130 0.001800 NO RMS Displacement 0.001475 0.001200 NO Predicted change in Energy=-7.964943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005351 0.000000 0.002923 2 6 0 0.001791 0.000000 1.387279 3 6 0 1.210819 0.000000 2.068783 4 6 0 2.424118 0.000000 1.394910 5 6 0 2.429281 0.000000 0.010560 6 6 0 1.219413 0.000000 -0.659075 7 7 0 1.224060 0.000000 -2.133944 8 8 0 2.299496 0.000000 -2.688135 9 8 0 0.152137 0.000000 -2.694900 10 1 0 3.351206 0.000000 -0.550360 11 1 0 3.351731 0.000000 1.947601 12 35 0 1.204872 0.000000 3.956432 13 1 0 -0.929286 0.000000 1.934114 14 1 0 -0.913022 0.000000 -0.563794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384360 0.000000 3 C 2.391847 1.387875 0.000000 4 C 2.790710 2.422338 1.387875 0.000000 5 C 2.423942 2.790710 2.391847 1.384360 0.000000 6 C 1.382820 2.381212 2.727872 2.381212 1.382820 7 N 2.459970 3.727324 4.202747 3.727324 2.459970 8 O 3.536226 4.678509 4.879906 4.084946 2.701813 9 O 2.701813 4.084946 4.879906 4.678509 3.536226 10 H 3.391293 3.869499 3.382479 2.154894 1.079156 11 H 3.870404 3.396477 2.144338 1.079784 2.145470 12 Br 4.131475 2.836891 1.887659 2.836891 4.131475 13 H 2.145470 1.079784 2.144338 3.396477 3.870404 14 H 1.079156 2.154894 3.382479 3.869499 3.391293 6 7 8 9 10 6 C 0.000000 7 N 1.474875 0.000000 8 O 2.298621 1.209831 0.000000 9 O 2.298621 1.209831 2.147370 0.000000 10 H 2.134563 2.651884 2.382473 3.851376 0.000000 11 H 3.367720 4.602824 4.753656 5.638281 2.497961 12 Br 4.615530 6.090406 6.734127 6.734127 4.991785 13 H 3.367720 4.602824 5.638281 4.753656 4.949265 14 H 2.134563 2.651884 3.851376 2.382473 4.264249 11 12 13 14 11 H 0.000000 12 Br 2.940136 0.000000 13 H 4.281038 2.940136 0.000000 14 H 4.949265 4.991785 2.497961 0.000000 Stoichiometry C6H4BrNO2 Framework group C2V[C2(NCCBr),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211971 -1.100132 2 6 0 0.000000 1.211169 0.284228 3 6 0 0.000000 0.000000 0.961920 4 6 0 0.000000 -1.211169 0.284228 5 6 0 0.000000 -1.211971 -1.100132 6 6 0 0.000000 0.000000 -1.765952 7 7 0 0.000000 0.000000 -3.240828 8 8 0 0.000000 -1.073685 -3.798404 9 8 0 0.000000 1.073685 -3.798404 10 1 0 0.000000 -2.132125 -1.663953 11 1 0 0.000000 -2.140519 0.833993 12 35 0 0.000000 0.000000 2.849578 13 1 0 0.000000 2.140519 0.833993 14 1 0 0.000000 2.132125 -1.663953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0193800 0.3793320 0.3466195 Standard basis: CC-pVTZ (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A1 symmetry. There are 54 symmetry adapted cartesian basis functions of A2 symmetry. There are 76 symmetry adapted cartesian basis functions of B1 symmetry. There are 129 symmetry adapted cartesian basis functions of B2 symmetry. There are 138 symmetry adapted basis functions of A1 symmetry. There are 51 symmetry adapted basis functions of A2 symmetry. There are 69 symmetry adapted basis functions of B1 symmetry. There are 111 symmetry adapted basis functions of B2 symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 704.0226796151 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 369 RedAO= T EigKep= 3.91D-05 NBF= 138 51 69 111 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 138 51 69 111 Initial guess from the checkpoint file: "/scratch/webmo-5066/567393/Gau-6542.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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) = -3010.37471072 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048472 0.000000000 -0.000319151 2 6 0.000063727 0.000000000 0.000023053 3 6 0.000000118 0.000000000 -0.000037607 4 6 -0.000063871 0.000000000 0.000022651 5 6 -0.000046460 0.000000000 -0.000319450 6 6 -0.000002259 0.000000000 0.000717159 7 7 0.000000360 0.000000000 -0.000114331 8 8 0.000468305 0.000000000 0.000050577 9 8 -0.000468614 0.000000000 0.000047625 10 1 0.000035020 0.000000000 -0.000017417 11 1 0.000008653 0.000000000 -0.000012160 12 35 0.000000035 0.000000000 -0.000011097 13 1 -0.000008576 0.000000000 -0.000012214 14 1 -0.000034909 0.000000000 -0.000017637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717159 RMS 0.000168592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395485 RMS 0.000118366 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.46D-06 DEPred=-7.96D-06 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 7.31D-03 DXNew= 5.0454D-01 2.1918D-02 Trust test= 9.36D-01 RLast= 7.31D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00764 0.00764 0.01788 0.02165 0.02170 Eigenvalues --- 0.02176 0.02178 0.02189 0.02200 0.02203 Eigenvalues --- 0.02213 0.15897 0.16000 0.16000 0.16017 Eigenvalues --- 0.18252 0.19134 0.22000 0.23295 0.25000 Eigenvalues --- 0.25000 0.25000 0.26950 0.35479 0.35517 Eigenvalues --- 0.35600 0.35608 0.37783 0.42564 0.45112 Eigenvalues --- 0.46644 0.47197 0.47717 0.51689 0.83599 Eigenvalues --- 0.89140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.31346001D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94282 0.05718 Iteration 1 RMS(Cart)= 0.00043851 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.83D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61606 -0.00001 -0.00002 0.00002 0.00000 2.61606 R2 2.61315 -0.00024 0.00000 -0.00051 -0.00052 2.61263 R3 2.03931 0.00004 -0.00002 0.00017 0.00015 2.03945 R4 2.62270 0.00000 0.00000 0.00001 0.00001 2.62271 R5 2.04050 0.00000 -0.00001 0.00004 0.00002 2.04052 R6 2.62270 0.00000 0.00000 0.00001 0.00001 2.62271 R7 3.56716 -0.00001 0.00002 -0.00016 -0.00014 3.56702 R8 2.61606 -0.00001 -0.00002 0.00002 0.00000 2.61606 R9 2.04050 0.00000 -0.00001 0.00004 0.00002 2.04052 R10 2.61315 -0.00024 0.00000 -0.00051 -0.00052 2.61263 R11 2.03931 0.00004 -0.00002 0.00017 0.00015 2.03945 R12 2.78711 0.00002 -0.00039 0.00124 0.00086 2.78797 R13 2.28625 0.00039 0.00003 0.00029 0.00032 2.28657 R14 2.28625 0.00039 0.00003 0.00029 0.00032 2.28657 A1 2.07258 -0.00014 0.00000 -0.00063 -0.00063 2.07195 A2 2.12111 0.00007 0.00001 0.00027 0.00028 2.12140 A3 2.08949 0.00008 -0.00001 0.00035 0.00035 2.08984 A4 2.08151 -0.00002 0.00004 -0.00016 -0.00012 2.08139 A5 2.10441 0.00000 -0.00004 0.00004 0.00000 2.10441 A6 2.09727 0.00003 0.00000 0.00012 0.00012 2.09738 A7 2.12132 0.00002 -0.00006 0.00037 0.00031 2.12163 A8 2.08093 -0.00001 0.00003 -0.00018 -0.00015 2.08078 A9 2.08093 -0.00001 0.00003 -0.00018 -0.00015 2.08078 A10 2.08151 -0.00002 0.00004 -0.00016 -0.00012 2.08139 A11 2.09727 0.00003 0.00000 0.00012 0.00012 2.09738 A12 2.10441 0.00000 -0.00004 0.00004 0.00000 2.10441 A13 2.07258 -0.00014 0.00000 -0.00063 -0.00063 2.07195 A14 2.12111 0.00007 0.00001 0.00027 0.00028 2.12140 A15 2.08949 0.00008 -0.00001 0.00035 0.00035 2.08984 A16 2.13687 0.00032 -0.00002 0.00121 0.00119 2.13806 A17 2.07316 -0.00016 0.00001 -0.00060 -0.00059 2.07256 A18 2.07316 -0.00016 0.00001 -0.00060 -0.00059 2.07256 A19 2.04977 -0.00020 -0.00004 -0.00060 -0.00064 2.04913 A20 2.04977 -0.00020 -0.00004 -0.00060 -0.00064 2.04913 A21 2.18364 0.00040 0.00008 0.00120 0.00128 2.18492 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.001593 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-1.074193D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3844 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = -0.0002 ! ! R3 R(1,14) 1.0792 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3879 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0798 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3879 -DE/DX = 0.0 ! ! R7 R(3,12) 1.8877 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3844 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0798 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3828 -DE/DX = -0.0002 ! ! R11 R(5,10) 1.0792 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4749 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2098 -DE/DX = 0.0004 ! ! R14 R(7,9) 1.2098 -DE/DX = 0.0004 ! ! A1 A(2,1,6) 118.7499 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 121.5309 -DE/DX = 0.0001 ! ! A3 A(6,1,14) 119.7192 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 119.2617 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.5737 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.1646 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5429 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.2285 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.2285 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2617 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.1646 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5737 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.7499 -DE/DX = -0.0001 ! ! A14 A(4,5,10) 121.5309 -DE/DX = 0.0001 ! ! A15 A(6,5,10) 119.7192 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 122.4339 -DE/DX = 0.0003 ! ! A17 A(1,6,7) 118.7831 -DE/DX = -0.0002 ! ! A18 A(5,6,7) 118.7831 -DE/DX = -0.0002 ! ! A19 A(6,7,8) 117.4434 -DE/DX = -0.0002 ! ! A20 A(6,7,9) 117.4434 -DE/DX = -0.0002 ! ! A21 A(8,7,9) 125.1133 -DE/DX = 0.0004 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D26 D(1,6,7,9) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005351 0.000000 0.002923 2 6 0 0.001791 0.000000 1.387279 3 6 0 1.210819 0.000000 2.068783 4 6 0 2.424118 0.000000 1.394910 5 6 0 2.429281 0.000000 0.010560 6 6 0 1.219413 0.000000 -0.659075 7 7 0 1.224060 0.000000 -2.133944 8 8 0 2.299496 0.000000 -2.688135 9 8 0 0.152137 0.000000 -2.694900 10 1 0 3.351206 0.000000 -0.550360 11 1 0 3.351731 0.000000 1.947601 12 35 0 1.204872 0.000000 3.956432 13 1 0 -0.929286 0.000000 1.934114 14 1 0 -0.913022 0.000000 -0.563794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384360 0.000000 3 C 2.391847 1.387875 0.000000 4 C 2.790710 2.422338 1.387875 0.000000 5 C 2.423942 2.790710 2.391847 1.384360 0.000000 6 C 1.382820 2.381212 2.727872 2.381212 1.382820 7 N 2.459970 3.727324 4.202747 3.727324 2.459970 8 O 3.536226 4.678509 4.879906 4.084946 2.701813 9 O 2.701813 4.084946 4.879906 4.678509 3.536226 10 H 3.391293 3.869499 3.382479 2.154894 1.079156 11 H 3.870404 3.396477 2.144338 1.079784 2.145470 12 Br 4.131475 2.836891 1.887659 2.836891 4.131475 13 H 2.145470 1.079784 2.144338 3.396477 3.870404 14 H 1.079156 2.154894 3.382479 3.869499 3.391293 6 7 8 9 10 6 C 0.000000 7 N 1.474875 0.000000 8 O 2.298621 1.209831 0.000000 9 O 2.298621 1.209831 2.147370 0.000000 10 H 2.134563 2.651884 2.382473 3.851376 0.000000 11 H 3.367720 4.602824 4.753656 5.638281 2.497961 12 Br 4.615530 6.090406 6.734127 6.734127 4.991785 13 H 3.367720 4.602824 5.638281 4.753656 4.949265 14 H 2.134563 2.651884 3.851376 2.382473 4.264249 11 12 13 14 11 H 0.000000 12 Br 2.940136 0.000000 13 H 4.281038 2.940136 0.000000 14 H 4.949265 4.991785 2.497961 0.000000 Stoichiometry C6H4BrNO2 Framework group C2V[C2(NCCBr),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211971 -1.100132 2 6 0 0.000000 1.211169 0.284228 3 6 0 0.000000 0.000000 0.961920 4 6 0 0.000000 -1.211169 0.284228 5 6 0 0.000000 -1.211971 -1.100132 6 6 0 0.000000 0.000000 -1.765952 7 7 0 0.000000 0.000000 -3.240828 8 8 0 0.000000 -1.073685 -3.798404 9 8 0 0.000000 1.073685 -3.798404 10 1 0 0.000000 -2.132125 -1.663953 11 1 0 0.000000 -2.140519 0.833993 12 35 0 0.000000 0.000000 2.849578 13 1 0 0.000000 2.140519 0.833993 14 1 0 0.000000 2.132125 -1.663953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0193800 0.3793320 0.3466195 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B1) (A2) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -485.39848 -63.38645 -57.20690 -57.20459 -57.20446 Alpha occ. eigenvalues -- -19.67050 -19.67048 -15.01100 -10.63558 -10.62286 Alpha occ. eigenvalues -- -10.58994 -10.58991 -10.58709 -10.58709 -9.05085 Alpha occ. eigenvalues -- -6.87390 -6.86508 -6.86470 -2.90781 -2.90463 Alpha occ. eigenvalues -- -2.90423 -2.89612 -2.89611 -1.38493 -1.19765 Alpha occ. eigenvalues -- -1.02663 -0.95223 -0.89477 -0.88241 -0.79005 Alpha occ. eigenvalues -- -0.74323 -0.69581 -0.66917 -0.64205 -0.61841 Alpha occ. eigenvalues -- -0.57582 -0.57030 -0.55624 -0.53677 -0.49683 Alpha occ. eigenvalues -- -0.45620 -0.45472 -0.40866 -0.40143 -0.39451 Alpha occ. eigenvalues -- -0.39403 -0.37137 -0.35393 -0.32880 Alpha virt. eigenvalues -- -0.06382 -0.01778 0.01816 0.02512 0.07576 Alpha virt. eigenvalues -- 0.08801 0.10859 0.13713 0.16408 0.17404 Alpha virt. eigenvalues -- 0.18382 0.22137 0.23999 0.24983 0.25122 Alpha virt. eigenvalues -- 0.26732 0.29107 0.30291 0.31387 0.31419 Alpha virt. eigenvalues -- 0.31731 0.31812 0.33708 0.33712 0.35123 Alpha virt. eigenvalues -- 0.36923 0.37094 0.39588 0.39702 0.40858 Alpha virt. eigenvalues -- 0.41067 0.42493 0.43402 0.43969 0.44679 Alpha virt. eigenvalues -- 0.45229 0.48131 0.48662 0.50354 0.50527 Alpha virt. eigenvalues -- 0.51632 0.53156 0.56436 0.56680 0.59621 Alpha virt. eigenvalues -- 0.59772 0.61891 0.62900 0.62975 0.64490 Alpha virt. eigenvalues -- 0.66182 0.67636 0.67724 0.71666 0.72158 Alpha virt. eigenvalues -- 0.72199 0.75185 0.76006 0.76675 0.77090 Alpha virt. eigenvalues -- 0.77558 0.79445 0.82415 0.82867 0.86030 Alpha virt. eigenvalues -- 0.86798 0.87578 0.88217 0.89244 0.90606 Alpha virt. eigenvalues -- 0.93122 0.96897 0.97655 0.99559 1.00615 Alpha virt. eigenvalues -- 1.04877 1.05029 1.05579 1.09119 1.10592 Alpha virt. eigenvalues -- 1.11290 1.11982 1.16364 1.16462 1.18048 Alpha virt. eigenvalues -- 1.21666 1.22804 1.26247 1.29480 1.29975 Alpha virt. eigenvalues -- 1.32233 1.32449 1.32657 1.33911 1.37725 Alpha virt. eigenvalues -- 1.41286 1.42668 1.43304 1.47505 1.48523 Alpha virt. eigenvalues -- 1.48927 1.50028 1.50370 1.51827 1.53448 Alpha virt. eigenvalues -- 1.54607 1.55585 1.56702 1.59458 1.63327 Alpha virt. eigenvalues -- 1.64399 1.68005 1.68729 1.69521 1.71681 Alpha virt. eigenvalues -- 1.71739 1.76382 1.77287 1.79652 1.80870 Alpha virt. eigenvalues -- 1.83078 1.85608 1.88366 1.89311 1.92125 Alpha virt. eigenvalues -- 1.95309 1.95341 1.98574 2.00498 2.01885 Alpha virt. eigenvalues -- 2.02703 2.06851 2.09452 2.12698 2.15560 Alpha virt. eigenvalues -- 2.19607 2.19746 2.21697 2.21800 2.26580 Alpha virt. eigenvalues -- 2.27824 2.28127 2.28537 2.30869 2.36133 Alpha virt. eigenvalues -- 2.36444 2.39627 2.40101 2.41238 2.42346 Alpha virt. eigenvalues -- 2.44790 2.51806 2.52763 2.52795 2.55664 Alpha virt. eigenvalues -- 2.62044 2.63943 2.65653 2.66623 2.68514 Alpha virt. eigenvalues -- 2.69993 2.70473 2.71680 2.76777 2.76974 Alpha virt. eigenvalues -- 2.78629 2.80204 2.80607 2.84022 2.84847 Alpha virt. eigenvalues -- 2.89073 2.89177 2.89943 2.94031 2.96631 Alpha virt. eigenvalues -- 2.97846 3.00057 3.01119 3.02190 3.02785 Alpha virt. eigenvalues -- 3.03945 3.04185 3.04908 3.07481 3.08011 Alpha virt. eigenvalues -- 3.09101 3.11093 3.12878 3.12967 3.15707 Alpha virt. eigenvalues -- 3.17839 3.18229 3.24292 3.27899 3.28878 Alpha virt. eigenvalues -- 3.31528 3.32278 3.32466 3.32608 3.35914 Alpha virt. eigenvalues -- 3.38738 3.39661 3.39935 3.45848 3.48188 Alpha virt. eigenvalues -- 3.48352 3.54249 3.59484 3.61838 3.61887 Alpha virt. eigenvalues -- 3.64973 3.65551 3.69429 3.71246 3.71875 Alpha virt. eigenvalues -- 3.74621 3.74724 3.76689 3.76995 3.78461 Alpha virt. eigenvalues -- 3.79831 3.80671 3.82870 3.86550 3.87610 Alpha virt. eigenvalues -- 3.90215 3.96776 3.98832 3.99160 4.01936 Alpha virt. eigenvalues -- 4.04828 4.04955 4.04966 4.05411 4.07930 Alpha virt. eigenvalues -- 4.10924 4.16974 4.17124 4.17678 4.19360 Alpha virt. eigenvalues -- 4.20074 4.22737 4.24041 4.25616 4.25933 Alpha virt. eigenvalues -- 4.28533 4.30345 4.30419 4.32392 4.35752 Alpha virt. eigenvalues -- 4.43398 4.45253 4.49000 4.54858 4.56636 Alpha virt. eigenvalues -- 4.57982 4.61267 4.63477 4.63543 4.65254 Alpha virt. eigenvalues -- 4.70220 4.72507 4.72866 4.73441 4.79648 Alpha virt. eigenvalues -- 4.80199 4.88564 4.88969 4.93892 4.96563 Alpha virt. eigenvalues -- 4.97364 4.97655 5.06296 5.08891 5.11513 Alpha virt. eigenvalues -- 5.14538 5.15623 5.17169 5.23891 5.23966 Alpha virt. eigenvalues -- 5.27892 5.34160 5.34164 5.39507 5.51024 Alpha virt. eigenvalues -- 5.57622 5.59807 5.64274 5.65723 5.76876 Alpha virt. eigenvalues -- 5.79203 5.89693 5.93724 6.00695 6.23743 Alpha virt. eigenvalues -- 6.24534 6.29187 6.35514 6.40792 6.42614 Alpha virt. eigenvalues -- 6.47630 6.52013 6.55010 6.67568 6.85113 Alpha virt. eigenvalues -- 6.87626 6.89648 7.06867 7.18460 7.19609 Alpha virt. eigenvalues -- 7.57264 8.18968 9.49386 11.86389 12.42055 Alpha virt. eigenvalues -- 12.63242 13.12626 13.81909 13.88089 15.35936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.946475 0.469088 -0.055584 -0.027936 -0.045408 0.435851 2 C 0.469088 5.031895 0.445729 -0.060174 -0.027936 -0.078365 3 C -0.055584 0.445729 5.025472 0.445729 -0.055584 -0.040428 4 C -0.027936 -0.060174 0.445729 5.031895 0.469088 -0.078365 5 C -0.045408 -0.027936 -0.055584 0.469088 4.946475 0.435851 6 C 0.435851 -0.078365 -0.040428 -0.078365 0.435851 5.296672 7 N -0.054622 0.003280 -0.000570 0.003280 -0.054622 0.323660 8 O 0.005915 0.000037 -0.000069 0.003077 0.035859 -0.139962 9 O 0.035859 0.003077 -0.000069 0.000037 0.005915 -0.139962 10 H 0.004372 -0.001111 0.005762 -0.036173 0.420390 -0.041390 11 H -0.001546 0.007415 -0.054030 0.425468 -0.037567 0.007487 12 Br 0.008416 -0.080058 0.322764 -0.080058 0.008416 -0.001545 13 H -0.037567 0.425468 -0.054030 0.007415 -0.001546 0.007487 14 H 0.420390 -0.036173 0.005762 -0.001111 0.004372 -0.041390 7 8 9 10 11 12 1 C -0.054622 0.005915 0.035859 0.004372 -0.001546 0.008416 2 C 0.003280 0.000037 0.003077 -0.001111 0.007415 -0.080058 3 C -0.000570 -0.000069 -0.000069 0.005762 -0.054030 0.322764 4 C 0.003280 0.003077 0.000037 -0.036173 0.425468 -0.080058 5 C -0.054622 0.035859 0.005915 0.420390 -0.037567 0.008416 6 C 0.323660 -0.139962 -0.139962 -0.041390 0.007487 -0.001545 7 N 5.435501 0.502700 0.502700 -0.008070 -0.000099 0.000015 8 O 0.502700 7.971004 -0.116507 0.016874 -0.000019 0.000000 9 O 0.502700 -0.116507 7.971004 0.000640 0.000007 0.000000 10 H -0.008070 0.016874 0.000640 0.486611 -0.006843 -0.000156 11 H -0.000099 -0.000019 0.000007 -0.006843 0.515311 -0.002430 12 Br 0.000015 0.000000 0.000000 -0.000156 -0.002430 34.887299 13 H -0.000099 0.000007 -0.000019 0.000038 -0.000100 -0.002430 14 H -0.008070 0.000640 0.016874 -0.000223 0.000038 -0.000156 13 14 1 C -0.037567 0.420390 2 C 0.425468 -0.036173 3 C -0.054030 0.005762 4 C 0.007415 -0.001111 5 C -0.001546 0.004372 6 C 0.007487 -0.041390 7 N -0.000099 -0.008070 8 O 0.000007 0.000640 9 O -0.000019 0.016874 10 H 0.000038 -0.000223 11 H -0.000100 0.000038 12 Br -0.002430 -0.000156 13 H 0.515311 -0.006843 14 H -0.006843 0.486611 Mulliken charges: 1 1 C -0.103703 2 C -0.102171 3 C 0.009148 4 C -0.102171 5 C -0.103703 6 C 0.054397 7 N 0.355016 8 O -0.279556 9 O -0.279556 10 H 0.159280 11 H 0.146909 12 Br -0.060078 13 H 0.146909 14 H 0.159280 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055576 2 C 0.044738 3 C 0.009148 4 C 0.044738 5 C 0.055576 6 C 0.054397 7 N 0.355016 8 O -0.279556 9 O -0.279556 12 Br -0.060078 Electronic spatial extent (au): = 2690.9700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.0776 Tot= 3.0776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.3910 YY= -64.0599 ZZ= -88.2426 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8402 YY= 10.1713 ZZ= -14.0114 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 154.8486 XYY= 0.0000 XXY= 0.0000 XXZ= 15.8669 XZZ= 0.0000 YZZ= 0.0000 YYZ= 27.5167 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.0038 YYYY= -357.1707 ZZZZ= -2816.6737 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -84.0421 XXZZ= -418.1318 YYZZ= -514.5021 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.040226796151D+02 E-N=-8.578338411058D+03 KE= 3.005033913273D+03 Symmetry A1 KE= 2.128002024084D+03 Symmetry A2 KE= 5.009489978373D+01 Symmetry B1 KE= 3.409748282057D+02 Symmetry B2 KE= 4.859621611999D+02 B after Tr= -0.000028 0.000000 0.008953 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: 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 H,4,B10,3,A9,2,D8,0 Br,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.38436014 B2=1.38787496 B3=1.38787496 B4=1.38436014 B5=1.3828196 B6=1.47487547 B7=1.20983095 B8=1.20983095 B9=1.07915579 B10=1.07978386 B11=1.88765856 B12=1.07978386 B13=1.07915579 A1=119.26172794 A2=121.54290812 A3=119.26172794 A4=118.74988035 A5=118.78306235 A6=117.44335733 A7=117.44335733 A8=121.53093461 A9=120.16461284 A10=119.22854594 A11=120.57365923 A12=121.53093461 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. 1\1\GINC-COMPUTE-0-42\FOpt\RM062X\CC-pVTZ\C6H4Br1N1O2\ZDANOVSKAIA\25-M ay-2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\5. p-Br Nitrob enzene Opt+Vib\\0,1\C,0.0053508911,0.,0.0029230846\C,0.0017911907,0.,1 .3872786433\C,1.2108193173,0.,2.0687827904\C,2.4241175814,0.,1.3949102 24\C,2.4292807368,0.,0.010559717\C,1.2194134814,0.,-0.6590754687\N,1.2 240600787,0.,-2.1339436155\O,2.2994963,0.,-2.6881347923\O,0.1521371491 ,0.,-2.694900084\H,3.3512061728,0.,-0.5503597965\H,3.351730643,0.,1.94 76010877\Br,1.2048722463,0.,3.9564319815\H,-0.929285946,0.,1.934113671 7\H,-0.9130219055,0.,-0.56379432\\Version=EM64L-G09RevD.01\State=1-A1\ HF=-3010.3747107\RMSD=8.893e-09\RMSF=1.686e-04\Dipole=-0.0038147,0.,1. 2108092\Quadrupole=7.5619017,2.8550869,-10.4169885,0.,0.0566434,0.\PG= C02V [C2(N1C1C1Br1),SGV(C4H4O2)]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 52 minutes 41.4 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 11:56:10 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/567393/Gau-6542.chk" ---------------------------- 5. p-Br Nitrobenzene Opt+Vib ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0053508882,0.,0.0029230878 C,0,0.0017911878,0.,1.3872786465 C,0,1.2108193144,0.,2.0687827936 C,0,2.4241175785,0.,1.3949102272 C,0,2.4292807339,0.,0.0105597202 C,0,1.2194134785,0.,-0.6590754655 N,0,1.2240600758,0.,-2.1339436123 O,0,2.2994962971,0.,-2.6881347891 O,0,0.1521371462,0.,-2.6949000808 H,0,3.3512061699,0.,-0.5503597934 H,0,3.3517306401,0.,1.9476010909 Br,0,1.2048722434,0.,3.9564319846 H,0,-0.9292859489,0.,1.9341136749 H,0,-0.9130219084,0.,-0.5637943168 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3844 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0792 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3879 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0798 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3879 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.8877 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3844 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0798 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3828 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0792 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4749 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.2098 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.2098 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.7499 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 121.5309 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 119.7192 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.2617 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.5737 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 120.1646 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5429 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 119.2285 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.2285 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2617 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.1646 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5737 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.7499 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 121.5309 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 119.7192 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.4339 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 118.7831 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.7831 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 117.4434 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 117.4434 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 125.1133 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D26 D(1,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,9) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005351 0.000000 0.002923 2 6 0 0.001791 0.000000 1.387279 3 6 0 1.210819 0.000000 2.068783 4 6 0 2.424118 0.000000 1.394910 5 6 0 2.429281 0.000000 0.010560 6 6 0 1.219413 0.000000 -0.659075 7 7 0 1.224060 0.000000 -2.133944 8 8 0 2.299496 0.000000 -2.688135 9 8 0 0.152137 0.000000 -2.694900 10 1 0 3.351206 0.000000 -0.550360 11 1 0 3.351731 0.000000 1.947601 12 35 0 1.204872 0.000000 3.956432 13 1 0 -0.929286 0.000000 1.934114 14 1 0 -0.913022 0.000000 -0.563794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384360 0.000000 3 C 2.391847 1.387875 0.000000 4 C 2.790710 2.422338 1.387875 0.000000 5 C 2.423942 2.790710 2.391847 1.384360 0.000000 6 C 1.382820 2.381212 2.727872 2.381212 1.382820 7 N 2.459970 3.727324 4.202747 3.727324 2.459970 8 O 3.536226 4.678509 4.879906 4.084946 2.701813 9 O 2.701813 4.084946 4.879906 4.678509 3.536226 10 H 3.391293 3.869499 3.382479 2.154894 1.079156 11 H 3.870404 3.396477 2.144338 1.079784 2.145470 12 Br 4.131475 2.836891 1.887659 2.836891 4.131475 13 H 2.145470 1.079784 2.144338 3.396477 3.870404 14 H 1.079156 2.154894 3.382479 3.869499 3.391293 6 7 8 9 10 6 C 0.000000 7 N 1.474875 0.000000 8 O 2.298621 1.209831 0.000000 9 O 2.298621 1.209831 2.147370 0.000000 10 H 2.134563 2.651884 2.382473 3.851376 0.000000 11 H 3.367720 4.602824 4.753656 5.638281 2.497961 12 Br 4.615530 6.090406 6.734127 6.734127 4.991785 13 H 3.367720 4.602824 5.638281 4.753656 4.949265 14 H 2.134563 2.651884 3.851376 2.382473 4.264249 11 12 13 14 11 H 0.000000 12 Br 2.940136 0.000000 13 H 4.281038 2.940136 0.000000 14 H 4.949265 4.991785 2.497961 0.000000 Stoichiometry C6H4BrNO2 Framework group C2V[C2(NCCBr),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.211971 -1.100132 2 6 0 0.000000 1.211169 0.284228 3 6 0 0.000000 0.000000 0.961920 4 6 0 0.000000 -1.211169 0.284228 5 6 0 0.000000 -1.211971 -1.100132 6 6 0 0.000000 0.000000 -1.765952 7 7 0 0.000000 0.000000 -3.240828 8 8 0 0.000000 -1.073685 -3.798404 9 8 0 0.000000 1.073685 -3.798404 10 1 0 0.000000 -2.132125 -1.663953 11 1 0 0.000000 -2.140519 0.833993 12 35 0 0.000000 0.000000 2.849578 13 1 0 0.000000 2.140519 0.833993 14 1 0 0.000000 2.132125 -1.663953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0193800 0.3793320 0.3466195 Standard basis: CC-pVTZ (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A1 symmetry. There are 54 symmetry adapted cartesian basis functions of A2 symmetry. There are 76 symmetry adapted cartesian basis functions of B1 symmetry. There are 129 symmetry adapted cartesian basis functions of B2 symmetry. There are 138 symmetry adapted basis functions of A1 symmetry. There are 51 symmetry adapted basis functions of A2 symmetry. There are 69 symmetry adapted basis functions of B1 symmetry. There are 111 symmetry adapted basis functions of B2 symmetry. 369 basis functions, 733 primitive gaussians, 424 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 704.0226796151 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 369 RedAO= T EigKep= 3.91D-05 NBF= 138 51 69 111 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 138 51 69 111 Initial guess from the checkpoint file: "/scratch/webmo-5066/567393/Gau-6542.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B1) (A2) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) 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) = -3010.37471072 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 369 NBasis= 369 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 369 NOA= 49 NOB= 49 NVA= 320 NVB= 320 **** Warning!!: The largest alpha MO coefficient is 0.41550065D+02 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 15 passes. Estimated number of processors is: 3 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 5.23D-14 3.33D-09 XBig12= 1.06D+02 6.80D+00. AX will form 30 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 30 vectors produced by pass 1 Test12= 5.23D-14 3.33D-09 XBig12= 2.17D+01 1.41D+00. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 30 vectors produced by pass 2 Test12= 5.23D-14 3.33D-09 XBig12= 6.91D-01 1.42D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 30 vectors produced by pass 3 Test12= 5.23D-14 3.33D-09 XBig12= 1.81D-02 3.33D-02. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 30 vectors produced by pass 4 Test12= 5.23D-14 3.33D-09 XBig12= 3.70D-04 3.81D-03. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 30 vectors produced by pass 5 Test12= 5.23D-14 3.33D-09 XBig12= 4.50D-06 4.03D-04. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 30 vectors produced by pass 6 Test12= 5.23D-14 3.33D-09 XBig12= 3.87D-08 2.74D-05. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 22 vectors produced by pass 7 Test12= 5.23D-14 3.33D-09 XBig12= 2.16D-10 2.40D-06. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 6 vectors produced by pass 8 Test12= 5.23D-14 3.33D-09 XBig12= 1.09D-12 1.49D-07. 3 vectors produced by pass 9 Test12= 5.23D-14 3.33D-09 XBig12= 7.06D-15 1.07D-08. 1 vectors produced by pass 10 Test12= 5.23D-14 3.33D-09 XBig12= 3.53D-16 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 242 with 30 vectors. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 99.63 Bohr**3. 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 (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B1) (A2) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -485.39848 -63.38645 -57.20690 -57.20459 -57.20446 Alpha occ. eigenvalues -- -19.67050 -19.67048 -15.01100 -10.63558 -10.62286 Alpha occ. eigenvalues -- -10.58994 -10.58991 -10.58709 -10.58709 -9.05085 Alpha occ. eigenvalues -- -6.87390 -6.86508 -6.86470 -2.90781 -2.90463 Alpha occ. eigenvalues -- -2.90423 -2.89612 -2.89611 -1.38493 -1.19765 Alpha occ. eigenvalues -- -1.02663 -0.95223 -0.89477 -0.88241 -0.79005 Alpha occ. eigenvalues -- -0.74323 -0.69581 -0.66917 -0.64205 -0.61841 Alpha occ. eigenvalues -- -0.57582 -0.57030 -0.55624 -0.53677 -0.49683 Alpha occ. eigenvalues -- -0.45620 -0.45472 -0.40866 -0.40143 -0.39451 Alpha occ. eigenvalues -- -0.39403 -0.37137 -0.35393 -0.32880 Alpha virt. eigenvalues -- -0.06382 -0.01778 0.01816 0.02512 0.07576 Alpha virt. eigenvalues -- 0.08801 0.10859 0.13713 0.16408 0.17404 Alpha virt. eigenvalues -- 0.18382 0.22137 0.23999 0.24983 0.25122 Alpha virt. eigenvalues -- 0.26732 0.29107 0.30291 0.31387 0.31419 Alpha virt. eigenvalues -- 0.31731 0.31812 0.33708 0.33712 0.35123 Alpha virt. eigenvalues -- 0.36923 0.37094 0.39588 0.39702 0.40858 Alpha virt. eigenvalues -- 0.41067 0.42493 0.43402 0.43969 0.44679 Alpha virt. eigenvalues -- 0.45229 0.48131 0.48662 0.50354 0.50527 Alpha virt. eigenvalues -- 0.51632 0.53156 0.56436 0.56680 0.59621 Alpha virt. eigenvalues -- 0.59772 0.61891 0.62900 0.62975 0.64490 Alpha virt. eigenvalues -- 0.66182 0.67636 0.67724 0.71666 0.72158 Alpha virt. eigenvalues -- 0.72199 0.75185 0.76006 0.76675 0.77090 Alpha virt. eigenvalues -- 0.77558 0.79445 0.82415 0.82867 0.86030 Alpha virt. eigenvalues -- 0.86798 0.87578 0.88217 0.89244 0.90606 Alpha virt. eigenvalues -- 0.93122 0.96897 0.97655 0.99559 1.00615 Alpha virt. eigenvalues -- 1.04877 1.05029 1.05579 1.09119 1.10592 Alpha virt. eigenvalues -- 1.11290 1.11982 1.16364 1.16462 1.18048 Alpha virt. eigenvalues -- 1.21666 1.22804 1.26247 1.29480 1.29975 Alpha virt. eigenvalues -- 1.32233 1.32449 1.32657 1.33911 1.37725 Alpha virt. eigenvalues -- 1.41286 1.42668 1.43304 1.47505 1.48523 Alpha virt. eigenvalues -- 1.48927 1.50028 1.50370 1.51828 1.53448 Alpha virt. eigenvalues -- 1.54607 1.55585 1.56702 1.59458 1.63327 Alpha virt. eigenvalues -- 1.64399 1.68005 1.68729 1.69521 1.71681 Alpha virt. eigenvalues -- 1.71739 1.76382 1.77287 1.79652 1.80870 Alpha virt. eigenvalues -- 1.83078 1.85608 1.88366 1.89311 1.92125 Alpha virt. eigenvalues -- 1.95309 1.95341 1.98574 2.00498 2.01885 Alpha virt. eigenvalues -- 2.02703 2.06851 2.09452 2.12698 2.15560 Alpha virt. eigenvalues -- 2.19607 2.19746 2.21697 2.21800 2.26580 Alpha virt. eigenvalues -- 2.27824 2.28127 2.28537 2.30869 2.36133 Alpha virt. eigenvalues -- 2.36444 2.39627 2.40101 2.41238 2.42346 Alpha virt. eigenvalues -- 2.44790 2.51806 2.52763 2.52795 2.55664 Alpha virt. eigenvalues -- 2.62044 2.63943 2.65653 2.66623 2.68514 Alpha virt. eigenvalues -- 2.69993 2.70473 2.71680 2.76777 2.76974 Alpha virt. eigenvalues -- 2.78629 2.80204 2.80607 2.84022 2.84847 Alpha virt. eigenvalues -- 2.89073 2.89177 2.89943 2.94031 2.96631 Alpha virt. eigenvalues -- 2.97846 3.00057 3.01119 3.02190 3.02785 Alpha virt. eigenvalues -- 3.03945 3.04185 3.04908 3.07481 3.08011 Alpha virt. eigenvalues -- 3.09101 3.11093 3.12878 3.12967 3.15707 Alpha virt. eigenvalues -- 3.17839 3.18229 3.24292 3.27899 3.28878 Alpha virt. eigenvalues -- 3.31528 3.32278 3.32466 3.32608 3.35914 Alpha virt. eigenvalues -- 3.38738 3.39661 3.39935 3.45848 3.48188 Alpha virt. eigenvalues -- 3.48352 3.54249 3.59484 3.61838 3.61887 Alpha virt. eigenvalues -- 3.64973 3.65551 3.69429 3.71246 3.71875 Alpha virt. eigenvalues -- 3.74621 3.74724 3.76689 3.76995 3.78461 Alpha virt. eigenvalues -- 3.79831 3.80671 3.82870 3.86550 3.87610 Alpha virt. eigenvalues -- 3.90215 3.96776 3.98832 3.99160 4.01936 Alpha virt. eigenvalues -- 4.04828 4.04955 4.04966 4.05411 4.07930 Alpha virt. eigenvalues -- 4.10924 4.16974 4.17124 4.17678 4.19360 Alpha virt. eigenvalues -- 4.20074 4.22737 4.24041 4.25616 4.25933 Alpha virt. eigenvalues -- 4.28533 4.30345 4.30419 4.32392 4.35752 Alpha virt. eigenvalues -- 4.43398 4.45253 4.49000 4.54858 4.56636 Alpha virt. eigenvalues -- 4.57982 4.61267 4.63477 4.63543 4.65254 Alpha virt. eigenvalues -- 4.70220 4.72507 4.72866 4.73441 4.79648 Alpha virt. eigenvalues -- 4.80199 4.88564 4.88969 4.93892 4.96563 Alpha virt. eigenvalues -- 4.97364 4.97655 5.06296 5.08891 5.11513 Alpha virt. eigenvalues -- 5.14538 5.15623 5.17169 5.23891 5.23966 Alpha virt. eigenvalues -- 5.27892 5.34160 5.34164 5.39507 5.51024 Alpha virt. eigenvalues -- 5.57622 5.59807 5.64274 5.65723 5.76876 Alpha virt. eigenvalues -- 5.79203 5.89693 5.93724 6.00695 6.23743 Alpha virt. eigenvalues -- 6.24534 6.29187 6.35514 6.40792 6.42614 Alpha virt. eigenvalues -- 6.47630 6.52013 6.55010 6.67568 6.85113 Alpha virt. eigenvalues -- 6.87626 6.89648 7.06867 7.18460 7.19609 Alpha virt. eigenvalues -- 7.57264 8.18968 9.49386 11.86389 12.42055 Alpha virt. eigenvalues -- 12.63242 13.12626 13.81909 13.88089 15.35936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.946475 0.469088 -0.055584 -0.027936 -0.045408 0.435851 2 C 0.469088 5.031895 0.445729 -0.060174 -0.027936 -0.078365 3 C -0.055584 0.445729 5.025471 0.445729 -0.055584 -0.040428 4 C -0.027936 -0.060174 0.445729 5.031895 0.469088 -0.078365 5 C -0.045408 -0.027936 -0.055584 0.469088 4.946475 0.435851 6 C 0.435851 -0.078365 -0.040428 -0.078365 0.435851 5.296671 7 N -0.054622 0.003280 -0.000570 0.003280 -0.054622 0.323660 8 O 0.005915 0.000037 -0.000069 0.003077 0.035859 -0.139962 9 O 0.035859 0.003077 -0.000069 0.000037 0.005915 -0.139962 10 H 0.004372 -0.001111 0.005762 -0.036173 0.420390 -0.041390 11 H -0.001546 0.007415 -0.054030 0.425468 -0.037567 0.007487 12 Br 0.008416 -0.080058 0.322764 -0.080058 0.008416 -0.001545 13 H -0.037567 0.425468 -0.054030 0.007415 -0.001546 0.007487 14 H 0.420390 -0.036173 0.005762 -0.001111 0.004372 -0.041390 7 8 9 10 11 12 1 C -0.054622 0.005915 0.035859 0.004372 -0.001546 0.008416 2 C 0.003280 0.000037 0.003077 -0.001111 0.007415 -0.080058 3 C -0.000570 -0.000069 -0.000069 0.005762 -0.054030 0.322764 4 C 0.003280 0.003077 0.000037 -0.036173 0.425468 -0.080058 5 C -0.054622 0.035859 0.005915 0.420390 -0.037567 0.008416 6 C 0.323660 -0.139962 -0.139962 -0.041390 0.007487 -0.001545 7 N 5.435502 0.502700 0.502700 -0.008070 -0.000099 0.000015 8 O 0.502700 7.971004 -0.116507 0.016874 -0.000019 0.000000 9 O 0.502700 -0.116507 7.971004 0.000640 0.000007 0.000000 10 H -0.008070 0.016874 0.000640 0.486611 -0.006843 -0.000156 11 H -0.000099 -0.000019 0.000007 -0.006843 0.515311 -0.002430 12 Br 0.000015 0.000000 0.000000 -0.000156 -0.002430 34.887299 13 H -0.000099 0.000007 -0.000019 0.000038 -0.000100 -0.002430 14 H -0.008070 0.000640 0.016874 -0.000223 0.000038 -0.000156 13 14 1 C -0.037567 0.420390 2 C 0.425468 -0.036173 3 C -0.054030 0.005762 4 C 0.007415 -0.001111 5 C -0.001546 0.004372 6 C 0.007487 -0.041390 7 N -0.000099 -0.008070 8 O 0.000007 0.000640 9 O -0.000019 0.016874 10 H 0.000038 -0.000223 11 H -0.000100 0.000038 12 Br -0.002430 -0.000156 13 H 0.515311 -0.006843 14 H -0.006843 0.486611 Mulliken charges: 1 1 C -0.103703 2 C -0.102171 3 C 0.009148 4 C -0.102171 5 C -0.103703 6 C 0.054397 7 N 0.355016 8 O -0.279556 9 O -0.279556 10 H 0.159280 11 H 0.146909 12 Br -0.060078 13 H 0.146909 14 H 0.159280 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055576 2 C 0.044738 3 C 0.009148 4 C 0.044738 5 C 0.055576 6 C 0.054397 7 N 0.355016 8 O -0.279556 9 O -0.279556 12 Br -0.060078 APT charges: 1 1 C 0.012540 2 C -0.190175 3 C 0.438447 4 C -0.190175 5 C 0.012540 6 C -0.114110 7 N 1.324935 8 O -0.715846 9 O -0.715846 10 H 0.111547 11 H 0.076430 12 Br -0.238265 13 H 0.076430 14 H 0.111547 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.124087 2 C -0.113745 3 C 0.438447 4 C -0.113745 5 C 0.124087 6 C -0.114110 7 N 1.324935 8 O -0.715846 9 O -0.715846 12 Br -0.238265 Electronic spatial extent (au): = 2690.9700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.0776 Tot= 3.0776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.3910 YY= -64.0599 ZZ= -88.2426 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8402 YY= 10.1713 ZZ= -14.0114 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 154.8486 XYY= 0.0000 XXY= 0.0000 XXZ= 15.8669 XZZ= 0.0000 YZZ= 0.0000 YYZ= 27.5167 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.0038 YYYY= -357.1707 ZZZZ= -2816.6733 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -84.0421 XXZZ= -418.1318 YYZZ= -514.5021 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.040226796151D+02 E-N=-8.578338409869D+03 KE= 3.005033913647D+03 Symmetry A1 KE= 2.128002024403D+03 Symmetry A2 KE= 5.009489985215D+01 Symmetry B1 KE= 3.409748277449D+02 Symmetry B2 KE= 4.859621616461D+02 Exact polarizability: 48.503 0.000 99.510 0.000 0.000 150.869 Approx polarizability: 70.923 0.000 152.214 0.000 0.000 174.590 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 1 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -5.4600 -0.0093 0.0013 0.0116 10.3651 37.4248 Low frequencies --- 63.9604 84.3615 178.3935 Diagonal vibrational polarizability: 15.0913567 5.7858585 11.5087736 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 B1 B2 Frequencies -- 63.6444 84.3607 178.3935 Red. masses -- 8.0847 10.2312 11.1271 Frc consts -- 0.0193 0.0429 0.2086 IR Inten -- 0.0000 2.6828 2.4610 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.00 0.29 0.00 0.00 0.00 0.25 -0.04 2 6 0.21 0.00 0.00 0.32 0.00 0.00 0.00 0.29 -0.02 3 6 0.00 0.00 0.00 0.24 0.00 0.00 0.00 0.28 0.00 4 6 -0.21 0.00 0.00 0.32 0.00 0.00 0.00 0.29 0.02 5 6 -0.19 0.00 0.00 0.29 0.00 0.00 0.00 0.25 0.04 6 6 0.00 0.00 0.00 0.21 0.00 0.00 0.00 0.22 0.00 7 7 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 -0.07 0.00 8 8 0.42 0.00 0.00 -0.27 0.00 0.00 0.00 -0.22 0.27 9 8 -0.42 0.00 0.00 -0.27 0.00 0.00 0.00 -0.22 -0.27 10 1 -0.32 0.00 0.00 0.27 0.00 0.00 0.00 0.24 0.07 11 1 -0.37 0.00 0.00 0.31 0.00 0.00 0.00 0.30 0.04 12 35 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 -0.15 0.00 13 1 0.37 0.00 0.00 0.31 0.00 0.00 0.00 0.30 -0.04 14 1 0.32 0.00 0.00 0.27 0.00 0.00 0.00 0.24 -0.07 4 5 6 A1 B1 B2 Frequencies -- 255.9345 271.8258 318.0387 Red. masses -- 22.3589 7.2551 5.7087 Frc consts -- 0.8629 0.3158 0.3402 IR Inten -- 0.1512 2.1131 0.3367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.15 0.20 0.00 0.00 0.00 -0.09 -0.15 2 6 0.00 0.07 0.09 -0.24 0.00 0.00 0.00 0.18 -0.15 3 6 0.00 0.00 -0.08 -0.36 0.00 0.00 0.00 0.26 0.00 4 6 0.00 -0.07 0.09 -0.24 0.00 0.00 0.00 0.18 0.15 5 6 0.00 -0.06 0.15 0.20 0.00 0.00 0.00 -0.09 0.15 6 6 0.00 0.00 0.30 0.41 0.00 0.00 0.00 -0.18 0.00 7 7 0.00 0.00 0.42 0.10 0.00 0.00 0.00 -0.06 0.00 8 8 0.00 -0.01 0.46 -0.13 0.00 0.00 0.00 0.05 -0.22 9 8 0.00 0.01 0.46 -0.13 0.00 0.00 0.00 0.05 0.22 10 1 0.00 0.00 0.06 0.29 0.00 0.00 0.00 -0.20 0.31 11 1 0.00 0.00 0.21 -0.38 0.00 0.00 0.00 0.29 0.31 12 35 0.00 0.00 -0.37 0.04 0.00 0.00 0.00 -0.05 0.00 13 1 0.00 0.00 0.21 -0.38 0.00 0.00 0.00 0.29 -0.31 14 1 0.00 0.00 0.06 0.29 0.00 0.00 0.00 -0.20 -0.31 7 8 9 A2 B1 A1 Frequencies -- 426.3083 484.8625 497.9710 Red. masses -- 2.9814 3.2628 8.5957 Frc consts -- 0.3192 0.4519 1.2559 IR Inten -- 0.0000 9.2690 15.0611 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.00 -0.12 0.00 0.00 0.00 -0.04 0.27 2 6 -0.21 0.00 0.00 -0.06 0.00 0.00 0.00 -0.02 0.29 3 6 0.00 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.24 4 6 0.21 0.00 0.00 -0.06 0.00 0.00 0.00 0.02 0.29 5 6 -0.21 0.00 0.00 -0.12 0.00 0.00 0.00 0.04 0.27 6 6 0.00 0.00 0.00 0.26 0.00 0.00 0.00 0.00 0.10 7 7 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 -0.16 8 8 0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.05 -0.27 9 8 -0.01 0.00 0.00 -0.04 0.00 0.00 0.00 -0.05 -0.27 10 1 -0.46 0.00 0.00 -0.49 0.00 0.00 0.00 -0.01 0.35 11 1 0.44 0.00 0.00 -0.40 0.00 0.00 0.00 0.02 0.30 12 35 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.10 13 1 -0.44 0.00 0.00 -0.40 0.00 0.00 0.00 -0.02 0.30 14 1 0.46 0.00 0.00 -0.49 0.00 0.00 0.00 0.01 0.35 10 11 12 B2 B2 B1 Frequencies -- 539.8886 637.2151 709.6597 Red. masses -- 7.6834 7.1140 3.9862 Frc consts -- 1.3195 1.7019 1.1828 IR Inten -- 1.9594 0.6644 7.4021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.23 -0.09 0.00 -0.21 0.29 0.18 0.00 0.00 2 6 0.00 -0.01 -0.10 0.00 0.22 0.30 -0.17 0.00 0.00 3 6 0.00 0.07 0.00 0.00 0.13 0.00 0.26 0.00 0.00 4 6 0.00 -0.01 0.10 0.00 0.22 -0.30 -0.17 0.00 0.00 5 6 0.00 -0.23 0.09 0.00 -0.21 -0.29 0.18 0.00 0.00 6 6 0.00 -0.17 0.00 0.00 -0.11 0.00 -0.16 0.00 0.00 7 7 0.00 0.27 0.00 0.00 -0.02 0.00 -0.19 0.00 0.00 8 8 0.00 0.14 0.33 0.00 -0.03 0.00 0.06 0.00 0.00 9 8 0.00 0.14 -0.33 0.00 -0.03 0.00 0.06 0.00 0.00 10 1 0.00 -0.34 0.26 0.00 -0.28 -0.18 0.24 0.00 0.00 11 1 0.00 0.08 0.25 0.00 0.28 -0.19 -0.56 0.00 0.00 12 35 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.08 -0.25 0.00 0.28 0.19 -0.56 0.00 0.00 14 1 0.00 -0.34 -0.26 0.00 -0.28 0.18 0.24 0.00 0.00 13 14 15 A1 B1 A2 Frequencies -- 738.9339 786.5675 867.5430 Red. masses -- 7.5348 3.8876 1.2432 Frc consts -- 2.4240 1.4171 0.5513 IR Inten -- 0.3830 38.5209 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.27 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 2 6 0.00 -0.28 -0.01 -0.09 0.00 0.00 -0.08 0.00 0.00 3 6 0.00 0.00 0.30 0.15 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.28 -0.01 -0.09 0.00 0.00 0.08 0.00 0.00 5 6 0.00 0.27 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 6 6 0.00 0.00 -0.30 -0.19 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 -0.09 0.36 0.00 0.00 0.00 0.00 0.00 8 8 0.00 -0.13 0.13 -0.11 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.13 0.13 -0.11 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.08 0.33 0.58 0.00 0.00 -0.47 0.00 0.00 11 1 0.00 0.12 -0.30 0.23 0.00 0.00 -0.52 0.00 0.00 12 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.12 -0.30 0.23 0.00 0.00 0.52 0.00 0.00 14 1 0.00 -0.08 0.33 0.58 0.00 0.00 0.47 0.00 0.00 16 17 18 B1 A1 B1 Frequencies -- 894.1863 895.6720 1015.0070 Red. masses -- 1.7961 10.7567 1.3525 Frc consts -- 0.8462 5.0843 0.8209 IR Inten -- 30.3411 81.8994 0.9107 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 -0.11 -0.05 0.09 0.00 0.00 2 6 0.09 0.00 0.00 0.00 -0.22 -0.12 -0.07 0.00 0.00 3 6 -0.08 0.00 0.00 0.00 0.00 0.15 0.02 0.00 0.00 4 6 0.09 0.00 0.00 0.00 0.22 -0.12 -0.07 0.00 0.00 5 6 0.06 0.00 0.00 0.00 0.11 -0.05 0.09 0.00 0.00 6 6 -0.14 0.00 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 7 7 0.12 0.00 0.00 0.00 0.00 0.42 0.03 0.00 0.00 8 8 -0.03 0.00 0.00 0.00 0.41 -0.11 -0.01 0.00 0.00 9 8 -0.03 0.00 0.00 0.00 -0.41 -0.11 -0.01 0.00 0.00 10 1 -0.35 0.00 0.00 0.00 0.13 -0.07 -0.55 0.00 0.00 11 1 -0.58 0.00 0.00 0.00 0.10 -0.33 0.42 0.00 0.00 12 35 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 -0.58 0.00 0.00 0.00 -0.10 -0.33 0.42 0.00 0.00 14 1 -0.35 0.00 0.00 0.00 -0.13 -0.07 -0.55 0.00 0.00 19 20 21 A2 A1 A1 Frequencies -- 1022.6994 1036.0461 1109.9582 Red. masses -- 1.3514 4.0212 2.4837 Frc consts -- 0.8328 2.5431 1.8029 IR Inten -- 0.0000 19.2368 19.6930 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.00 0.27 -0.08 0.00 0.04 -0.08 2 6 -0.09 0.00 0.00 0.00 -0.19 -0.04 0.00 0.10 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.31 4 6 0.09 0.00 0.00 0.00 0.19 -0.04 0.00 -0.10 0.02 5 6 -0.09 0.00 0.00 0.00 -0.27 -0.08 0.00 -0.04 -0.08 6 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.05 7 7 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 9 8 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.00 10 1 0.52 0.00 0.00 0.00 -0.44 0.18 0.00 0.19 -0.47 11 1 -0.47 0.00 0.00 0.00 0.32 0.19 0.00 -0.30 -0.30 12 35 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.47 0.00 0.00 0.00 -0.32 0.19 0.00 0.30 -0.30 14 1 -0.52 0.00 0.00 0.00 0.44 0.18 0.00 -0.19 -0.47 22 23 24 B2 A1 A1 Frequencies -- 1131.7556 1151.1180 1209.2835 Red. masses -- 1.2518 2.9231 1.3340 Frc consts -- 0.9447 2.2821 1.1493 IR Inten -- 6.1504 42.8644 0.8488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.00 -0.07 0.03 0.00 -0.01 -0.05 2 6 0.00 0.02 0.07 0.00 -0.12 -0.06 0.00 -0.01 0.07 3 6 0.00 -0.03 0.00 0.00 0.00 -0.07 0.00 0.00 0.01 4 6 0.00 0.02 -0.07 0.00 0.12 -0.06 0.00 0.01 0.07 5 6 0.00 0.03 0.07 0.00 0.07 0.03 0.00 0.01 -0.05 6 6 0.00 -0.02 0.00 0.00 0.00 0.31 0.00 0.00 -0.11 7 7 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 -0.08 -0.02 0.00 0.03 0.01 9 8 0.00 0.00 0.00 0.00 0.08 -0.02 0.00 -0.03 0.01 10 1 0.00 -0.22 0.49 0.00 0.39 -0.47 0.00 0.17 -0.34 11 1 0.00 -0.17 -0.41 0.00 0.19 0.04 0.00 0.27 0.52 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.17 0.41 0.00 -0.19 0.04 0.00 -0.27 0.52 14 1 0.00 -0.22 -0.49 0.00 -0.39 -0.47 0.00 -0.17 -0.34 25 26 27 B2 B2 B2 Frequencies -- 1317.9448 1347.8620 1452.6674 Red. masses -- 1.4522 4.7080 3.4440 Frc consts -- 1.4862 5.0393 4.2820 IR Inten -- 1.8454 14.1480 3.9746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.08 0.00 -0.09 -0.13 0.00 -0.04 0.19 2 6 0.00 -0.02 0.02 0.00 -0.17 0.20 0.00 -0.07 -0.17 3 6 0.00 0.15 0.00 0.00 0.23 0.00 0.00 0.21 0.00 4 6 0.00 -0.02 -0.02 0.00 -0.17 -0.20 0.00 -0.07 0.17 5 6 0.00 -0.04 0.08 0.00 -0.09 0.13 0.00 -0.04 -0.19 6 6 0.00 -0.03 0.00 0.00 0.31 0.00 0.00 0.18 0.00 7 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 8 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.02 -0.02 9 8 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 -0.02 0.02 10 1 0.00 0.24 -0.40 0.00 -0.12 0.19 0.00 -0.34 0.27 11 1 0.00 -0.26 -0.44 0.00 0.23 0.48 0.00 -0.36 -0.27 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.26 0.44 0.00 0.23 -0.48 0.00 -0.36 0.27 14 1 0.00 0.24 0.40 0.00 -0.12 -0.19 0.00 -0.34 -0.27 28 29 30 A1 A1 A1 Frequencies -- 1470.0767 1526.2914 1661.9064 Red. masses -- 14.1755 2.3725 6.3515 Frc consts -- 18.0497 3.2563 10.3357 IR Inten -- 350.2665 32.1675 51.1470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.11 -0.08 0.00 0.10 0.33 2 6 0.00 0.02 -0.02 0.00 0.11 -0.11 0.00 0.07 -0.30 3 6 0.00 0.00 0.02 0.00 0.00 0.13 0.00 0.00 0.15 4 6 0.00 -0.02 -0.02 0.00 -0.11 -0.11 0.00 -0.07 -0.30 5 6 0.00 0.01 0.01 0.00 0.11 -0.08 0.00 -0.10 0.33 6 6 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 -0.19 7 7 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 0.00 -0.03 8 8 0.00 -0.37 -0.27 0.00 0.00 0.00 0.00 0.02 0.02 9 8 0.00 0.37 -0.27 0.00 0.00 0.00 0.00 -0.02 0.02 10 1 0.00 0.02 0.01 0.00 -0.16 0.40 0.00 0.27 -0.28 11 1 0.00 0.07 0.14 0.00 0.20 0.46 0.00 0.25 0.21 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.07 0.14 0.00 -0.20 0.46 0.00 -0.25 0.21 14 1 0.00 -0.02 0.01 0.00 0.16 0.40 0.00 -0.27 -0.28 31 32 33 B2 B2 A1 Frequencies -- 1665.1957 1728.5461 3220.2873 Red. masses -- 9.3531 12.0032 1.0916 Frc consts -- 15.2804 21.1305 6.6696 IR Inten -- 77.4684 244.6239 1.0055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.24 -0.12 0.00 0.16 0.04 0.00 -0.02 0.01 2 6 0.00 0.21 -0.10 0.00 -0.12 0.06 0.00 0.05 0.03 3 6 0.00 -0.35 0.00 0.00 0.17 0.00 0.00 0.00 0.00 4 6 0.00 0.21 0.10 0.00 -0.12 -0.06 0.00 -0.05 0.03 5 6 0.00 -0.24 0.12 0.00 0.16 -0.04 0.00 0.02 0.01 6 6 0.00 0.43 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 7 7 0.00 0.32 0.00 0.00 0.67 0.00 0.00 0.00 0.00 8 8 0.00 -0.15 -0.08 0.00 -0.26 -0.12 0.00 0.00 0.00 9 8 0.00 -0.15 0.08 0.00 -0.26 0.12 0.00 0.00 0.00 10 1 0.00 -0.04 -0.25 0.00 0.06 0.19 0.00 -0.19 -0.11 11 1 0.00 0.02 -0.27 0.00 0.01 0.18 0.00 0.58 -0.34 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 0.27 0.00 0.01 -0.18 0.00 -0.58 -0.34 14 1 0.00 -0.04 0.25 0.00 0.06 -0.19 0.00 0.19 -0.11 34 35 36 B2 B2 A1 Frequencies -- 3220.8830 3242.1035 3242.4112 Red. masses -- 1.0917 1.0943 1.0953 Frc consts -- 6.6730 6.7768 6.7843 IR Inten -- 0.0074 6.6702 5.1151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.05 -0.03 0.00 0.05 -0.03 2 6 0.00 0.05 0.03 0.00 0.01 0.01 0.00 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.05 -0.03 0.00 0.01 -0.01 0.00 -0.02 0.01 5 6 0.00 -0.01 -0.01 0.00 0.05 0.03 0.00 -0.05 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.15 0.09 0.00 -0.59 -0.35 0.00 0.58 0.35 11 1 0.00 -0.59 0.35 0.00 -0.15 0.09 0.00 0.18 -0.11 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.59 -0.35 0.00 -0.15 -0.09 0.00 -0.18 -0.11 14 1 0.00 0.15 -0.09 0.00 -0.59 0.35 0.00 -0.58 0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 35 and mass 78.91834 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 200.94254 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 449.009844757.682265206.69211 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19290 0.01821 0.01664 Rotational constants (GHZ): 4.01938 0.37933 0.34662 Zero-point vibrational energy 247764.8 (Joules/Mol) 59.21722 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.57 121.38 256.67 368.23 391.10 (Kelvin) 457.59 613.36 697.61 716.47 776.78 916.81 1021.04 1063.16 1131.69 1248.20 1286.53 1288.67 1460.37 1471.43 1490.64 1596.98 1628.34 1656.20 1739.89 1896.23 1939.27 2090.06 2115.11 2195.99 2391.11 2395.84 2486.99 4633.27 4634.13 4664.66 4665.10 Zero-point correction= 0.094369 (Hartree/Particle) Thermal correction to Energy= 0.102469 Thermal correction to Enthalpy= 0.103414 Thermal correction to Gibbs Free Energy= 0.060061 Sum of electronic and zero-point Energies= -3010.280342 Sum of electronic and thermal Energies= -3010.272241 Sum of electronic and thermal Enthalpies= -3010.271297 Sum of electronic and thermal Free Energies= -3010.314650 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.300 29.386 91.243 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.798 Rotational 0.889 2.981 29.410 Vibrational 62.523 23.424 20.035 Vibration 1 0.597 1.972 4.341 Vibration 2 0.601 1.960 3.787 Vibration 3 0.629 1.869 2.345 Vibration 4 0.666 1.753 1.689 Vibration 5 0.675 1.725 1.585 Vibration 6 0.704 1.639 1.320 Vibration 7 0.788 1.413 0.871 Vibration 8 0.841 1.284 0.697 Vibration 9 0.853 1.255 0.663 Vibration 10 0.895 1.162 0.566 Q Log10(Q) Ln(Q) Total Bot 0.236551D-27 -27.626074 -63.611387 Total V=0 0.603112D+16 15.780398 36.335709 Vib (Bot) 0.353948D-41 -41.451060 -95.444594 Vib (Bot) 1 0.324322D+01 0.510976 1.176566 Vib (Bot) 2 0.243953D+01 0.387307 0.891807 Vib (Bot) 3 0.112651D+01 0.051734 0.119122 Vib (Bot) 4 0.760419D+00 -0.118947 -0.273885 Vib (Bot) 5 0.710312D+00 -0.148551 -0.342051 Vib (Bot) 6 0.591759D+00 -0.227855 -0.524655 Vib (Bot) 7 0.409890D+00 -0.387333 -0.891867 Vib (Bot) 8 0.343495D+00 -0.464080 -1.068584 Vib (Bot) 9 0.330639D+00 -0.480645 -1.106727 Vib (Bot) 10 0.293490D+00 -0.532407 -1.225913 Vib (V=0) 0.902427D+02 1.955412 4.502502 Vib (V=0) 1 0.378153D+01 0.577668 1.330129 Vib (V=0) 2 0.299025D+01 0.475707 1.095356 Vib (V=0) 3 0.173248D+01 0.238669 0.549557 Vib (V=0) 4 0.141008D+01 0.149242 0.343643 Vib (V=0) 5 0.136864D+01 0.136291 0.313821 Vib (V=0) 6 0.127471D+01 0.105412 0.242720 Vib (V=0) 7 0.114654D+01 0.059388 0.136746 Vib (V=0) 8 0.110662D+01 0.043999 0.101311 Vib (V=0) 9 0.109944D+01 0.041170 0.094797 Vib (V=0) 10 0.107977D+01 0.033332 0.076750 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.111960D+09 8.049063 18.533653 Rotational 0.596929D+06 5.775923 13.299554 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048472 0.000000000 -0.000319118 2 6 0.000063818 0.000000000 0.000023052 3 6 0.000000118 0.000000000 -0.000037577 4 6 -0.000063962 0.000000000 0.000022649 5 6 -0.000046460 0.000000000 -0.000319417 6 6 -0.000002260 0.000000000 0.000717194 7 7 0.000000360 0.000000000 -0.000114315 8 8 0.000468377 0.000000000 0.000050543 9 8 -0.000468686 0.000000000 0.000047590 10 1 0.000035054 0.000000000 -0.000017431 11 1 0.000008676 0.000000000 -0.000012158 12 35 0.000000035 0.000000000 -0.000011148 13 1 -0.000008599 0.000000000 -0.000012212 14 1 -0.000034944 0.000000000 -0.000017652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717194 RMS 0.000168603 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000395489 RMS 0.000118373 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00403 0.01781 0.01848 0.01853 0.02055 Eigenvalues --- 0.02355 0.02645 0.02879 0.03005 0.03150 Eigenvalues --- 0.10765 0.11034 0.11562 0.12310 0.12520 Eigenvalues --- 0.15831 0.17572 0.17751 0.19171 0.23132 Eigenvalues --- 0.24269 0.25698 0.28483 0.35595 0.36556 Eigenvalues --- 0.36659 0.36846 0.38905 0.40666 0.44443 Eigenvalues --- 0.46769 0.49387 0.49490 0.54177 0.65653 Eigenvalues --- 0.86912 Angle between quadratic step and forces= 34.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043262 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.04D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61606 -0.00001 0.00000 0.00011 0.00011 2.61617 R2 2.61315 -0.00024 0.00000 -0.00056 -0.00056 2.61259 R3 2.03931 0.00004 0.00000 0.00004 0.00004 2.03935 R4 2.62270 0.00000 0.00000 -0.00001 -0.00001 2.62270 R5 2.04050 0.00000 0.00000 0.00001 0.00001 2.04051 R6 2.62270 0.00000 0.00000 -0.00001 -0.00001 2.62270 R7 3.56716 -0.00001 0.00000 0.00005 0.00005 3.56720 R8 2.61606 -0.00001 0.00000 0.00011 0.00011 2.61617 R9 2.04050 0.00000 0.00000 0.00001 0.00001 2.04051 R10 2.61315 -0.00024 0.00000 -0.00056 -0.00056 2.61259 R11 2.03931 0.00004 0.00000 0.00004 0.00004 2.03935 R12 2.78711 0.00002 0.00000 0.00072 0.00072 2.78783 R13 2.28625 0.00039 0.00000 0.00037 0.00037 2.28662 R14 2.28625 0.00039 0.00000 0.00037 0.00037 2.28662 A1 2.07258 -0.00014 0.00000 -0.00080 -0.00080 2.07178 A2 2.12111 0.00007 0.00000 0.00039 0.00039 2.12150 A3 2.08949 0.00008 0.00000 0.00041 0.00041 2.08991 A4 2.08151 -0.00002 0.00000 -0.00002 -0.00002 2.08149 A5 2.10441 0.00000 0.00000 -0.00001 -0.00001 2.10439 A6 2.09727 0.00003 0.00000 0.00004 0.00004 2.09730 A7 2.12132 0.00002 0.00000 0.00024 0.00024 2.12156 A8 2.08093 -0.00001 0.00000 -0.00012 -0.00012 2.08081 A9 2.08093 -0.00001 0.00000 -0.00012 -0.00012 2.08081 A10 2.08151 -0.00002 0.00000 -0.00002 -0.00002 2.08149 A11 2.09727 0.00003 0.00000 0.00004 0.00004 2.09730 A12 2.10441 0.00000 0.00000 -0.00001 -0.00001 2.10439 A13 2.07258 -0.00014 0.00000 -0.00080 -0.00080 2.07178 A14 2.12111 0.00007 0.00000 0.00039 0.00039 2.12150 A15 2.08949 0.00008 0.00000 0.00041 0.00041 2.08991 A16 2.13687 0.00032 0.00000 0.00141 0.00141 2.13828 A17 2.07316 -0.00016 0.00000 -0.00070 -0.00070 2.07245 A18 2.07316 -0.00016 0.00000 -0.00070 -0.00070 2.07245 A19 2.04977 -0.00020 0.00000 -0.00045 -0.00045 2.04933 A20 2.04977 -0.00020 0.00000 -0.00045 -0.00045 2.04933 A21 2.18364 0.00040 0.00000 0.00089 0.00089 2.18453 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.001458 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-1.067116D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3844 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = -0.0002 ! ! R3 R(1,14) 1.0792 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3879 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0798 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3879 -DE/DX = 0.0 ! ! R7 R(3,12) 1.8877 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3844 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0798 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3828 -DE/DX = -0.0002 ! ! R11 R(5,10) 1.0792 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4749 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2098 -DE/DX = 0.0004 ! ! R14 R(7,9) 1.2098 -DE/DX = 0.0004 ! ! A1 A(2,1,6) 118.7499 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 121.5309 -DE/DX = 0.0001 ! ! A3 A(6,1,14) 119.7192 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 119.2617 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.5737 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.1646 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5429 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.2285 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.2285 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2617 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.1646 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5737 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.7499 -DE/DX = -0.0001 ! ! A14 A(4,5,10) 121.5309 -DE/DX = 0.0001 ! ! A15 A(6,5,10) 119.7192 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 122.4339 -DE/DX = 0.0003 ! ! A17 A(1,6,7) 118.7831 -DE/DX = -0.0002 ! ! A18 A(5,6,7) 118.7831 -DE/DX = -0.0002 ! ! A19 A(6,7,8) 117.4434 -DE/DX = -0.0002 ! ! A20 A(6,7,9) 117.4434 -DE/DX = -0.0002 ! ! A21 A(8,7,9) 125.1133 -DE/DX = 0.0004 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D26 D(1,6,7,9) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-42\Freq\RM062X\CC-pVTZ\C6H4Br1N1O2\ZDANOVSKAIA\25-M ay-2016\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-p VTZ Freq\\5. p-Br Nitrobenzene Opt+Vib\\0,1\C,0.0053508882,0.,0.002923 0878\C,0.0017911878,0.,1.3872786465\C,1.2108193144,0.,2.0687827936\C,2 .4241175785,0.,1.3949102272\C,2.4292807339,0.,0.0105597202\C,1.2194134 785,0.,-0.6590754655\N,1.2240600758,0.,-2.1339436123\O,2.2994962971,0. ,-2.6881347891\O,0.1521371462,0.,-2.6949000808\H,3.3512061699,0.,-0.55 03597934\H,3.3517306401,0.,1.9476010909\Br,1.2048722434,0.,3.956431984 6\H,-0.9292859489,0.,1.9341136749\H,-0.9130219084,0.,-0.5637943168\\Ve rsion=EM64L-G09RevD.01\State=1-A1\HF=-3010.3747107\RMSD=2.948e-09\RMSF =1.686e-04\ZeroPoint=0.0943686\Thermal=0.1024693\Dipole=-0.0038147,0., 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THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 2 hours 31 minutes 48.7 seconds. File lengths (MBytes): RWF= 160 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 12:39:48 2016.