Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567417/Gau-7329.inp" -scrdir="/scratch/webmo-5066/567417/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7330. 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. Bromobenzene (C6H5Br) ------------------------ 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 H 6 B6 1 A5 2 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 Br 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.39695 B2 1.39767 B3 1.39767 B4 1.39695 B5 1.39656 B6 1.10309 B7 1.10309 B8 1.10306 B9 1.88983 B10 1.10306 B11 1.10309 A1 119.79241 A2 120.22101 A3 119.79241 A4 120.10186 A5 120.00478 A6 119.97219 A7 120.97296 A8 119.8895 A9 119.23463 A10 119.97219 D1 0. D2 0. D3 0. D4 180. D5 -180. D6 -180. D7 -180. D8 -180. D9 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3969 estimate D2E/DX2 ! ! R2 R(1,6) 1.3966 estimate D2E/DX2 ! ! R3 R(1,12) 1.1031 estimate D2E/DX2 ! ! R4 R(2,3) 1.3977 estimate D2E/DX2 ! ! R5 R(2,11) 1.1031 estimate D2E/DX2 ! ! R6 R(3,4) 1.3977 estimate D2E/DX2 ! ! R7 R(3,10) 1.8898 estimate D2E/DX2 ! ! R8 R(4,5) 1.3969 estimate D2E/DX2 ! ! R9 R(4,9) 1.1031 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,8) 1.1031 estimate D2E/DX2 ! ! R12 R(6,7) 1.1031 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1019 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.9722 estimate D2E/DX2 ! ! A3 A(6,1,12) 119.926 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.7924 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.2346 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.973 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.221 estimate D2E/DX2 ! ! A8 A(2,3,10) 119.8895 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.8895 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.7924 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.973 estimate D2E/DX2 ! ! A12 A(5,4,9) 119.2346 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1019 estimate D2E/DX2 ! ! A14 A(4,5,8) 119.9722 estimate D2E/DX2 ! ! A15 A(6,5,8) 119.9259 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9904 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0048 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0048 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 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(12,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 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(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 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 1.396950 3 6 0 1.212940 0.000000 2.091394 4 6 0 2.423520 0.000000 1.392843 5 6 0 2.418786 0.000000 -0.004099 6 6 0 1.208210 0.000000 -0.700427 7 1 0 1.206341 0.000000 -1.803516 8 1 0 3.372488 0.000000 -0.558417 9 1 0 3.387897 0.000000 1.928297 10 35 0 1.216143 0.000000 3.981223 11 1 0 -0.962557 0.000000 1.935669 12 1 0 -0.955575 0.000000 -0.551083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396950 0.000000 3 C 2.417675 1.397668 0.000000 4 C 2.795257 2.423524 1.397668 0.000000 5 C 2.418790 2.795257 2.417675 1.396950 0.000000 6 C 1.396556 2.420488 2.791825 2.420488 1.396556 7 H 2.169776 3.420269 3.894916 3.420269 2.169776 8 H 3.418407 3.898350 3.418354 2.169783 1.103094 9 H 3.898228 3.429312 2.181064 1.103057 2.161788 10 Br 4.162829 2.856129 1.889832 2.856129 4.162829 11 H 2.161788 1.103057 2.181064 3.429312 3.898228 12 H 1.103094 2.169783 3.418354 3.898350 3.418407 6 7 8 9 10 6 C 0.000000 7 H 1.103091 0.000000 8 H 2.168932 2.498493 0.000000 9 H 3.414854 4.322686 2.486762 0.000000 10 Br 4.681657 5.784748 5.025750 2.988482 0.000000 11 H 3.414854 4.322687 5.001308 4.350461 2.988482 12 H 2.168932 2.498493 4.328069 5.001308 5.025750 11 12 11 H 0.000000 12 H 2.486762 0.000000 Stoichiometry C6H5Br Framework group C2V[C2(HCCBr),SGV(C4H4)] Deg. of freedom 11 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 1.209395 -2.177759 2 6 0 0.000000 1.211762 -0.780812 3 6 0 0.000000 0.000000 -0.084313 4 6 0 0.000000 -1.211762 -0.780812 5 6 0 0.000000 -1.209395 -2.177759 6 6 0 0.000000 0.000000 -2.876138 7 1 0 0.000000 0.000000 -3.979229 8 1 0 0.000000 -2.164035 -2.730461 9 1 0 0.000000 -2.175230 -0.243725 10 35 0 0.000000 0.000000 1.805519 11 1 0 0.000000 2.175230 -0.243725 12 1 0 0.000000 2.164035 -2.730461 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6580244 0.9873398 0.8406451 Standard basis: CC-pVTZ (5D, 7F) There are 133 symmetry adapted cartesian basis functions of A1 symmetry. There are 41 symmetry adapted cartesian basis functions of A2 symmetry. There are 60 symmetry adapted cartesian basis functions of B1 symmetry. There are 100 symmetry adapted cartesian basis functions of B2 symmetry. There are 112 symmetry adapted basis functions of A1 symmetry. There are 39 symmetry adapted basis functions of A2 symmetry. There are 55 symmetry adapted basis functions of B1 symmetry. There are 87 symmetry adapted basis functions of B2 symmetry. 293 basis functions, 594 primitive gaussians, 334 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.1485721430 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 293 RedAO= T EigKep= 4.20D-05 NBF= 112 39 55 87 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 112 39 55 87 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) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B1) (B2) (A1) (A2) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (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) = -2805.86448847 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (B1) (A2) (B2) (A1) (B1) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -485.37769 -63.36570 -57.18613 -57.18383 -57.18376 Alpha occ. eigenvalues -- -10.60905 -10.56428 -10.56426 -10.56183 -10.56173 Alpha occ. eigenvalues -- -10.55852 -9.03013 -6.85310 -6.84434 -6.84412 Alpha occ. eigenvalues -- -2.88701 -2.88380 -2.88355 -2.87549 -2.87549 Alpha occ. eigenvalues -- -0.98270 -0.90405 -0.85734 -0.81863 -0.70235 Alpha occ. eigenvalues -- -0.68281 -0.59833 -0.53695 -0.53384 -0.50004 Alpha occ. eigenvalues -- -0.48471 -0.46522 -0.42007 -0.41231 -0.38180 Alpha occ. eigenvalues -- -0.35158 -0.32308 -0.29970 Alpha virt. eigenvalues -- 0.00697 0.00782 0.03527 0.08002 0.09532 Alpha virt. eigenvalues -- 0.10814 0.13461 0.13512 0.17367 0.21498 Alpha virt. eigenvalues -- 0.23066 0.26711 0.27015 0.28213 0.28815 Alpha virt. eigenvalues -- 0.29358 0.29397 0.32099 0.33889 0.34059 Alpha virt. eigenvalues -- 0.35477 0.35755 0.37579 0.38970 0.39122 Alpha virt. eigenvalues -- 0.40511 0.41732 0.43268 0.43285 0.43759 Alpha virt. eigenvalues -- 0.44519 0.45922 0.46877 0.48470 0.49925 Alpha virt. eigenvalues -- 0.50508 0.52036 0.54828 0.55277 0.58251 Alpha virt. eigenvalues -- 0.58366 0.61049 0.61830 0.63612 0.65823 Alpha virt. eigenvalues -- 0.68463 0.70254 0.72467 0.75768 0.75981 Alpha virt. eigenvalues -- 0.76732 0.77680 0.79313 0.79911 0.80165 Alpha virt. eigenvalues -- 0.87703 0.87840 0.89260 0.90121 0.93722 Alpha virt. eigenvalues -- 0.98274 0.99693 1.02065 1.03543 1.06086 Alpha virt. eigenvalues -- 1.06938 1.07179 1.10207 1.10987 1.14702 Alpha virt. eigenvalues -- 1.17232 1.18194 1.19670 1.23163 1.26944 Alpha virt. eigenvalues -- 1.27070 1.27447 1.28908 1.30099 1.31632 Alpha virt. eigenvalues -- 1.33763 1.37795 1.38044 1.40196 1.43283 Alpha virt. eigenvalues -- 1.44803 1.46692 1.48788 1.48842 1.49374 Alpha virt. eigenvalues -- 1.51619 1.52574 1.53798 1.60145 1.62868 Alpha virt. eigenvalues -- 1.63857 1.70267 1.71174 1.75455 1.79200 Alpha virt. eigenvalues -- 1.81521 1.83917 1.84340 1.90488 1.92370 Alpha virt. eigenvalues -- 1.95127 1.95891 1.97207 2.02583 2.02888 Alpha virt. eigenvalues -- 2.03223 2.09311 2.10633 2.14292 2.15717 Alpha virt. eigenvalues -- 2.16674 2.23398 2.23436 2.24119 2.28855 Alpha virt. eigenvalues -- 2.33159 2.33778 2.38115 2.40707 2.43591 Alpha virt. eigenvalues -- 2.47233 2.47930 2.52515 2.52589 2.52978 Alpha virt. eigenvalues -- 2.59892 2.64046 2.64583 2.66032 2.69314 Alpha virt. eigenvalues -- 2.69682 2.69991 2.72265 2.72820 2.74388 Alpha virt. eigenvalues -- 2.74738 2.78917 2.82197 2.83449 2.83741 Alpha virt. eigenvalues -- 2.90577 2.92314 2.93621 2.95581 2.98071 Alpha virt. eigenvalues -- 2.99727 3.00321 3.00817 3.03722 3.04421 Alpha virt. eigenvalues -- 3.06006 3.06194 3.07970 3.09787 3.10003 Alpha virt. eigenvalues -- 3.10270 3.11841 3.12240 3.13537 3.17242 Alpha virt. eigenvalues -- 3.21492 3.22354 3.27986 3.28019 3.28770 Alpha virt. eigenvalues -- 3.30509 3.33581 3.33975 3.34082 3.38298 Alpha virt. eigenvalues -- 3.39087 3.39320 3.43944 3.50838 3.55940 Alpha virt. eigenvalues -- 3.59478 3.59494 3.60099 3.61449 3.69923 Alpha virt. eigenvalues -- 3.70498 3.70523 3.73377 3.74192 3.74648 Alpha virt. eigenvalues -- 3.76850 3.77147 3.78015 3.80053 3.81428 Alpha virt. eigenvalues -- 3.82868 3.84079 3.91203 3.97277 3.98824 Alpha virt. eigenvalues -- 4.00284 4.00627 4.02399 4.05601 4.09048 Alpha virt. eigenvalues -- 4.09912 4.10531 4.13023 4.15915 4.19944 Alpha virt. eigenvalues -- 4.24184 4.24259 4.24911 4.25336 4.26953 Alpha virt. eigenvalues -- 4.27136 4.27431 4.33697 4.36143 4.43032 Alpha virt. eigenvalues -- 4.51515 4.56566 4.58504 4.59620 4.64139 Alpha virt. eigenvalues -- 4.64272 4.64553 4.68446 4.74936 4.80182 Alpha virt. eigenvalues -- 4.84877 4.87241 4.90753 4.91695 4.96971 Alpha virt. eigenvalues -- 5.03102 5.03198 5.09230 5.24152 5.38663 Alpha virt. eigenvalues -- 5.39505 5.47451 5.56275 5.73760 5.77159 Alpha virt. eigenvalues -- 5.87486 5.90842 6.20290 6.56688 8.27692 Alpha virt. eigenvalues -- 11.59133 12.15386 12.52002 12.77281 15.07334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900934 0.487293 -0.056805 -0.027035 -0.063885 0.491372 2 C 0.487293 4.991775 0.446080 -0.043793 -0.027035 -0.057137 3 C -0.056805 0.446080 5.036675 0.446080 -0.056805 -0.029954 4 C -0.027035 -0.043793 0.446080 4.991775 0.487293 -0.057137 5 C -0.063885 -0.027035 -0.056805 0.487293 4.900934 0.491372 6 C 0.491372 -0.057137 -0.029954 -0.057137 0.491372 4.930112 7 H -0.047055 0.006316 -0.000766 0.006316 -0.047055 0.428635 8 H 0.005945 -0.000902 0.006146 -0.047324 0.428649 -0.046875 9 H -0.001269 0.007579 -0.049912 0.420733 -0.039430 0.006046 10 Br 0.007673 -0.073222 0.294685 -0.073222 0.007673 -0.000592 11 H -0.039430 0.420733 -0.049912 0.007579 -0.001269 0.006046 12 H 0.428649 -0.047324 0.006146 -0.000902 0.005945 -0.046875 7 8 9 10 11 12 1 C -0.047055 0.005945 -0.001269 0.007673 -0.039430 0.428649 2 C 0.006316 -0.000902 0.007579 -0.073222 0.420733 -0.047324 3 C -0.000766 0.006146 -0.049912 0.294685 -0.049912 0.006146 4 C 0.006316 -0.047324 0.420733 -0.073222 0.007579 -0.000902 5 C -0.047055 0.428649 -0.039430 0.007673 -0.001269 0.005945 6 C 0.428635 -0.046875 0.006046 -0.000592 0.006046 -0.046875 7 H 0.561193 -0.007302 -0.000245 0.000054 -0.000245 -0.007302 8 H -0.007302 0.561391 -0.007334 -0.000296 0.000055 -0.000266 9 H -0.000245 -0.007334 0.532876 -0.002339 -0.000137 0.000055 10 Br 0.000054 -0.000296 -0.002339 34.932478 -0.002339 -0.000296 11 H -0.000245 0.000055 -0.000137 -0.002339 0.532876 -0.007334 12 H -0.007302 -0.000266 0.000055 -0.000296 -0.007334 0.561391 Mulliken charges: 1 1 C -0.086387 2 C -0.110365 3 C 0.008342 4 C -0.110365 5 C -0.086387 6 C -0.115014 7 H 0.107455 8 H 0.108112 9 H 0.133378 10 Br -0.090259 11 H 0.133378 12 H 0.108112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021725 2 C 0.023013 3 C 0.008342 4 C 0.023013 5 C 0.021725 6 C -0.007559 10 Br -0.090259 Electronic spatial extent (au): = 1232.2134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7870 Tot= 1.7870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5601 YY= -48.1279 ZZ= -48.9265 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0220 YY= 3.4103 ZZ= 2.6117 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 42.3439 XYY= 0.0000 XXY= 0.0000 XXZ= 25.5655 XZZ= 0.0000 YZZ= 0.0000 YYZ= 11.3734 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.6952 YYYY= -285.7716 ZZZZ= -1024.7321 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.0061 XXZZ= -219.2750 YYZZ= -224.4558 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.301485721430D+02 E-N=-7.549927708485D+03 KE= 2.801158946279D+03 Symmetry A1 KE= 2.007686269088D+03 Symmetry A2 KE= 4.528224470939D+01 Symmetry B1 KE= 3.370798169748D+02 Symmetry B2 KE= 4.111106155070D+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 -0.000291435 0.000000000 -0.002419804 2 6 -0.007872052 0.000000000 0.002707704 3 6 -0.000025899 0.000000000 -0.015284066 4 6 0.007881184 0.000000000 0.002681010 5 6 0.000283233 0.000000000 -0.002420778 6 6 -0.000010896 0.000000000 -0.006430295 7 1 0.000024154 0.000000000 0.014254362 8 1 -0.011930986 0.000000000 0.008149271 9 1 -0.014076578 0.000000000 -0.004675652 10 35 0.000000089 0.000000000 0.000052788 11 1 0.014060651 0.000000000 -0.004723330 12 1 0.011958535 0.000000000 0.008108790 ------------------------------------------------------------------- Cartesian Forces: Max 0.015284066 RMS 0.006425138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014576518 RMS 0.005703557 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02120 0.02122 0.02124 0.02125 0.02128 Eigenvalues --- 0.02131 0.02132 0.02133 0.02134 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18757 Eigenvalues --- 0.22000 0.22000 0.23487 0.25000 0.33342 Eigenvalues --- 0.33342 0.33343 0.33346 0.33346 0.41856 Eigenvalues --- 0.42016 0.46031 0.46104 0.46130 0.46184 RFO step: Lambda=-4.83156818D-03 EMin= 2.11959748D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02204847 RMS(Int)= 0.00013899 Iteration 2 RMS(Cart)= 0.00016486 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000636 ClnCor: largest displacement from symmetrization is 8.10D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63985 -0.00962 0.00000 -0.02063 -0.02063 2.61922 R2 2.63911 -0.00932 0.00000 -0.01981 -0.01982 2.61929 R3 2.08455 -0.01441 0.00000 -0.04260 -0.04260 2.04194 R4 2.64121 -0.01190 0.00000 -0.02575 -0.02574 2.61547 R5 2.08447 -0.01458 0.00000 -0.04309 -0.04309 2.04139 R6 2.64121 -0.01190 0.00000 -0.02575 -0.02574 2.61547 R7 3.57126 0.00005 0.00000 0.00027 0.00027 3.57154 R8 2.63985 -0.00962 0.00000 -0.02063 -0.02063 2.61922 R9 2.08447 -0.01458 0.00000 -0.04309 -0.04309 2.04139 R10 2.63911 -0.00932 0.00000 -0.01981 -0.01982 2.61929 R11 2.08455 -0.01441 0.00000 -0.04260 -0.04260 2.04194 R12 2.08454 -0.01425 0.00000 -0.04214 -0.04214 2.04240 A1 2.09617 0.00096 0.00000 0.00487 0.00486 2.10103 A2 2.09391 -0.00157 0.00000 -0.00907 -0.00907 2.08484 A3 2.09310 0.00062 0.00000 0.00421 0.00421 2.09731 A4 2.09077 -0.00199 0.00000 -0.00887 -0.00886 2.08192 A5 2.08104 0.00385 0.00000 0.02179 0.02179 2.10282 A6 2.11138 -0.00187 0.00000 -0.01293 -0.01293 2.09845 A7 2.09825 0.00335 0.00000 0.01282 0.01284 2.11109 A8 2.09247 -0.00167 0.00000 -0.00641 -0.00642 2.08605 A9 2.09247 -0.00167 0.00000 -0.00641 -0.00642 2.08605 A10 2.09077 -0.00199 0.00000 -0.00887 -0.00886 2.08192 A11 2.11138 -0.00187 0.00000 -0.01293 -0.01293 2.09845 A12 2.08104 0.00385 0.00000 0.02179 0.02179 2.10282 A13 2.09617 0.00096 0.00000 0.00487 0.00486 2.10103 A14 2.09391 -0.00157 0.00000 -0.00907 -0.00907 2.08484 A15 2.09310 0.00062 0.00000 0.00421 0.00421 2.09731 A16 2.09423 -0.00129 0.00000 -0.00482 -0.00484 2.08939 A17 2.09448 0.00065 0.00000 0.00241 0.00242 2.09690 A18 2.09448 0.00065 0.00000 0.00241 0.00242 2.09690 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 Item Value Threshold Converged? Maximum Force 0.014577 0.000450 NO RMS Force 0.005704 0.000300 NO Maximum Displacement 0.071201 0.001800 NO RMS Displacement 0.022060 0.001200 NO Predicted change in Energy=-2.449743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010767 0.000000 0.001507 2 6 0 0.007389 0.000000 1.387537 3 6 0 1.212900 0.000000 2.067490 4 6 0 2.416100 0.000000 1.383455 5 6 0 2.408024 0.000000 -0.002555 6 6 0 1.208216 0.000000 -0.696559 7 1 0 1.206385 0.000000 -1.777348 8 1 0 3.345815 0.000000 -0.539338 9 1 0 3.350219 0.000000 1.926016 10 35 0 1.216102 0.000000 3.957464 11 1 0 -0.924887 0.000000 1.933260 12 1 0 -0.928838 0.000000 -0.532094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386034 0.000000 3 C 2.390274 1.384050 0.000000 4 C 2.774060 2.408715 1.384050 0.000000 5 C 2.397260 2.774060 2.390274 1.386034 0.000000 6 C 1.386066 2.405295 2.764053 2.405295 1.386066 7 H 2.143321 3.384389 3.844844 3.384389 2.143321 8 H 3.378618 3.854600 3.368216 2.135768 1.080550 9 H 3.854306 3.385923 2.141997 1.080255 2.146420 10 Br 4.135509 2.839985 1.889977 2.839985 4.135509 11 H 2.146420 1.080255 2.141997 3.385923 3.854306 12 H 1.080550 2.135768 3.368216 3.854600 3.378618 6 7 8 9 10 6 C 0.000000 7 H 1.080791 0.000000 8 H 2.143373 2.471808 0.000000 9 H 3.386160 4.279127 2.465358 0.000000 10 Br 4.654030 5.734821 4.975631 2.946394 0.000000 11 H 3.386160 4.279127 4.934839 4.275112 2.946394 12 H 2.143373 2.471808 4.274659 4.934839 4.975631 11 12 11 H 0.000000 12 H 2.465358 0.000000 Stoichiometry C6H5Br Framework group C2V[C2(HCCBr),SGV(C4H4)] Deg. of freedom 11 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 1.198630 -2.163251 2 6 0 0.000000 1.204357 -0.777229 3 6 0 0.000000 0.000000 -0.095234 4 6 0 0.000000 -1.204357 -0.777229 5 6 0 0.000000 -1.198630 -2.163251 6 6 0 0.000000 0.000000 -2.859287 7 1 0 0.000000 0.000000 -3.940077 8 1 0 0.000000 -2.137330 -2.698444 9 1 0 0.000000 -2.137556 -0.233086 10 35 0 0.000000 0.000000 1.794743 11 1 0 0.000000 2.137556 -0.233086 12 1 0 0.000000 2.137330 -2.698444 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7619165 0.9999278 0.8520605 Standard basis: CC-pVTZ (5D, 7F) There are 133 symmetry adapted cartesian basis functions of A1 symmetry. There are 41 symmetry adapted cartesian basis functions of A2 symmetry. There are 60 symmetry adapted cartesian basis functions of B1 symmetry. There are 100 symmetry adapted cartesian basis functions of B2 symmetry. There are 112 symmetry adapted basis functions of A1 symmetry. There are 39 symmetry adapted basis functions of A2 symmetry. There are 55 symmetry adapted basis functions of B1 symmetry. There are 87 symmetry adapted basis functions of B2 symmetry. 293 basis functions, 594 primitive gaussians, 334 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 433.2869838993 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 293 RedAO= T EigKep= 3.97D-05 NBF= 112 39 55 87 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 112 39 55 87 Initial guess from the checkpoint file: "/scratch/webmo-5066/567417/Gau-7330.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) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (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) (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) (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) = -2805.86684982 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0016 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 0.000116232 0.000000000 -0.000783861 2 6 -0.002831529 0.000000000 0.000960932 3 6 -0.000003344 0.000000000 -0.001973353 4 6 0.002834770 0.000000000 0.000951330 5 6 -0.000118888 0.000000000 -0.000783462 6 6 -0.000001800 0.000000000 -0.001062275 7 1 -0.000000274 0.000000000 -0.000161897 8 1 0.000594259 0.000000000 -0.000133357 9 1 -0.000114334 0.000000000 0.000588616 10 35 0.000003288 0.000000000 0.001940444 11 1 0.000116328 0.000000000 0.000588226 12 1 -0.000594708 0.000000000 -0.000131343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002834770 RMS 0.000903893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001940447 RMS 0.000673514 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.36D-03 DEPred=-2.45D-03 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0454D-01 3.5561D-01 Trust test= 9.64D-01 RLast= 1.19D-01 DXMaxT set to 3.56D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02120 0.02122 0.02124 0.02125 0.02128 Eigenvalues --- 0.02131 0.02132 0.02133 0.02134 0.15664 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18701 Eigenvalues --- 0.21948 0.22000 0.23064 0.25000 0.33231 Eigenvalues --- 0.33342 0.33344 0.33346 0.33844 0.41812 Eigenvalues --- 0.41950 0.46031 0.46121 0.46184 0.50231 RFO step: Lambda=-6.88091842D-05 EMin= 2.11959748D-02 Quartic linear search produced a step of -0.03563. Iteration 1 RMS(Cart)= 0.00253946 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 4.75D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61922 0.00153 0.00073 0.00215 0.00288 2.62211 R2 2.61929 0.00146 0.00071 0.00198 0.00269 2.62197 R3 2.04194 0.00058 0.00152 -0.00052 0.00100 2.04294 R4 2.61547 0.00161 0.00092 0.00212 0.00304 2.61851 R5 2.04139 0.00020 0.00154 -0.00166 -0.00012 2.04126 R6 2.61547 0.00161 0.00092 0.00212 0.00304 2.61851 R7 3.57154 0.00194 -0.00001 0.00999 0.00998 3.58152 R8 2.61922 0.00153 0.00073 0.00215 0.00288 2.62211 R9 2.04139 0.00020 0.00154 -0.00166 -0.00012 2.04126 R10 2.61929 0.00146 0.00071 0.00198 0.00269 2.62197 R11 2.04194 0.00058 0.00152 -0.00052 0.00100 2.04294 R12 2.04240 0.00016 0.00150 -0.00171 -0.00021 2.04219 A1 2.10103 0.00014 -0.00017 0.00083 0.00066 2.10169 A2 2.08484 -0.00025 0.00032 -0.00188 -0.00156 2.08328 A3 2.09731 0.00012 -0.00015 0.00105 0.00090 2.09821 A4 2.08192 -0.00085 0.00032 -0.00394 -0.00362 2.07829 A5 2.10282 0.00100 -0.00078 0.00639 0.00562 2.10844 A6 2.09845 -0.00015 0.00046 -0.00245 -0.00199 2.09645 A7 2.11109 0.00116 -0.00046 0.00547 0.00501 2.11610 A8 2.08605 -0.00058 0.00023 -0.00273 -0.00251 2.08354 A9 2.08605 -0.00058 0.00023 -0.00273 -0.00251 2.08354 A10 2.08192 -0.00085 0.00032 -0.00394 -0.00362 2.07829 A11 2.09845 -0.00015 0.00046 -0.00245 -0.00199 2.09645 A12 2.10282 0.00100 -0.00078 0.00639 0.00562 2.10844 A13 2.10103 0.00014 -0.00017 0.00083 0.00066 2.10169 A14 2.08484 -0.00025 0.00032 -0.00188 -0.00156 2.08328 A15 2.09731 0.00012 -0.00015 0.00105 0.00090 2.09821 A16 2.08939 0.00026 0.00017 0.00074 0.00091 2.09030 A17 2.09690 -0.00013 -0.00009 -0.00037 -0.00046 2.09644 A18 2.09690 -0.00013 -0.00009 -0.00037 -0.00046 2.09644 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 Item Value Threshold Converged? Maximum Force 0.001940 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.007845 0.001800 NO RMS Displacement 0.002537 0.001200 NO Predicted change in Energy=-3.757304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009216 0.000000 -0.000018 2 6 0 0.004284 0.000000 1.387533 3 6 0 1.212896 0.000000 2.065249 4 6 0 2.419205 0.000000 1.383441 5 6 0 2.409570 0.000000 -0.004085 6 6 0 1.208213 0.000000 -0.698251 7 1 0 1.206382 0.000000 -1.778930 8 1 0 3.348056 0.000000 -0.540718 9 1 0 3.350818 0.000000 1.930165 10 35 0 1.216108 0.000000 3.960503 11 1 0 -0.925472 0.000000 1.937411 12 1 0 -0.931083 0.000000 -0.533467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387560 0.000000 3 C 2.390433 1.385656 0.000000 4 C 2.778849 2.414925 1.385656 0.000000 5 C 2.400357 2.778849 2.390433 1.387560 0.000000 6 C 1.387488 2.408307 2.763504 2.408307 1.387488 7 H 2.144233 3.386965 3.844185 3.386965 2.144233 8 H 3.382337 3.859918 3.368971 2.136621 1.081079 9 H 3.859004 3.390243 2.142186 1.080190 2.151110 10 Br 4.140327 2.844063 1.895257 2.844063 4.140327 11 H 2.151110 1.080190 2.142186 3.390243 3.859004 12 H 1.081079 2.136621 3.368971 3.859918 3.382337 6 7 8 9 10 6 C 0.000000 7 H 1.080680 0.000000 8 H 2.145633 2.473850 0.000000 9 H 3.391066 4.284390 2.470885 0.000000 10 Br 4.658761 5.739442 4.980582 2.946059 0.000000 11 H 3.391066 4.284390 4.940057 4.276296 2.946059 12 H 2.145633 2.473850 4.279145 4.940057 4.980582 11 12 11 H 0.000000 12 H 2.470885 0.000000 Stoichiometry C6H5Br Framework group C2V[C2(HCCBr),SGV(C4H4)] Deg. of freedom 11 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 1.200178 -2.165677 2 6 0 0.000000 1.207462 -0.778136 3 6 0 0.000000 0.000000 -0.098374 4 6 0 0.000000 -1.207462 -0.778136 5 6 0 0.000000 -1.200178 -2.165677 6 6 0 0.000000 0.000000 -2.861878 7 1 0 0.000000 0.000000 -3.942558 8 1 0 0.000000 -2.139572 -2.700718 9 1 0 0.000000 -2.138148 -0.229834 10 35 0 0.000000 0.000000 1.796884 11 1 0 0.000000 2.138148 -0.229834 12 1 0 0.000000 2.139572 -2.700718 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7427130 0.9977313 0.8500455 Standard basis: CC-pVTZ (5D, 7F) There are 133 symmetry adapted cartesian basis functions of A1 symmetry. There are 41 symmetry adapted cartesian basis functions of A2 symmetry. There are 60 symmetry adapted cartesian basis functions of B1 symmetry. There are 100 symmetry adapted cartesian basis functions of B2 symmetry. There are 112 symmetry adapted basis functions of A1 symmetry. There are 39 symmetry adapted basis functions of A2 symmetry. There are 55 symmetry adapted basis functions of B1 symmetry. There are 87 symmetry adapted basis functions of B2 symmetry. 293 basis functions, 594 primitive gaussians, 334 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.7218733685 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 293 RedAO= T EigKep= 4.03D-05 NBF= 112 39 55 87 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 112 39 55 87 Initial guess from the checkpoint file: "/scratch/webmo-5066/567417/Gau-7330.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) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (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) (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) (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) = -2805.86689242 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0016 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 0.000473574 0.000000000 -0.000038667 2 6 -0.000267223 0.000000000 0.000298073 3 6 -0.000001675 0.000000000 -0.000988555 4 6 0.000268232 0.000000000 0.000297165 5 6 -0.000473702 0.000000000 -0.000037061 6 6 0.000000687 0.000000000 0.000405693 7 1 -0.000000338 0.000000000 -0.000199656 8 1 0.000187994 0.000000000 -0.000127139 9 1 0.000032740 0.000000000 0.000199906 10 35 0.000000198 0.000000000 0.000116727 11 1 -0.000032062 0.000000000 0.000200015 12 1 -0.000188424 0.000000000 -0.000126501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988555 RMS 0.000244520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502731 RMS 0.000141276 Search for a local minimum. Step number 3 out of a maximum of 64 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 DE= -4.26D-05 DEPred=-3.76D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 5.9806D-01 5.1496D-02 Trust test= 1.13D+00 RLast= 1.72D-02 DXMaxT set to 3.56D-01 ITU= 1 1 0 Eigenvalues --- 0.02120 0.02122 0.02124 0.02125 0.02128 Eigenvalues --- 0.02131 0.02132 0.02133 0.02134 0.13601 Eigenvalues --- 0.16000 0.16000 0.16000 0.16041 0.18212 Eigenvalues --- 0.21203 0.22000 0.22099 0.25000 0.33293 Eigenvalues --- 0.33342 0.33346 0.33358 0.33779 0.41832 Eigenvalues --- 0.41942 0.46023 0.46030 0.46184 0.54876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.43562867D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15711 -0.15711 Iteration 1 RMS(Cart)= 0.00095273 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 8.64D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62211 0.00006 0.00045 -0.00020 0.00025 2.62236 R2 2.62197 -0.00009 0.00042 -0.00058 -0.00016 2.62181 R3 2.04294 0.00023 0.00016 0.00054 0.00070 2.04364 R4 2.61851 -0.00016 0.00048 -0.00078 -0.00031 2.61821 R5 2.04126 0.00013 -0.00002 0.00032 0.00030 2.04156 R6 2.61851 -0.00016 0.00048 -0.00078 -0.00031 2.61821 R7 3.58152 0.00012 0.00157 -0.00028 0.00128 3.58280 R8 2.62211 0.00006 0.00045 -0.00020 0.00025 2.62236 R9 2.04126 0.00013 -0.00002 0.00032 0.00030 2.04156 R10 2.62197 -0.00009 0.00042 -0.00058 -0.00016 2.62181 R11 2.04294 0.00023 0.00016 0.00054 0.00070 2.04364 R12 2.04219 0.00020 -0.00003 0.00057 0.00054 2.04273 A1 2.10169 0.00000 0.00010 -0.00001 0.00009 2.10179 A2 2.08328 0.00002 -0.00024 0.00023 -0.00001 2.08327 A3 2.09821 -0.00002 0.00014 -0.00022 -0.00008 2.09813 A4 2.07829 -0.00032 -0.00057 -0.00127 -0.00183 2.07646 A5 2.10844 0.00032 0.00088 0.00147 0.00235 2.11079 A6 2.09645 0.00000 -0.00031 -0.00020 -0.00052 2.09594 A7 2.11610 0.00050 0.00079 0.00198 0.00277 2.11887 A8 2.08354 -0.00025 -0.00039 -0.00099 -0.00138 2.08216 A9 2.08354 -0.00025 -0.00039 -0.00099 -0.00138 2.08216 A10 2.07829 -0.00032 -0.00057 -0.00127 -0.00183 2.07646 A11 2.09645 0.00000 -0.00031 -0.00020 -0.00052 2.09594 A12 2.10844 0.00032 0.00088 0.00147 0.00235 2.11079 A13 2.10169 0.00000 0.00010 -0.00001 0.00009 2.10179 A14 2.08328 0.00002 -0.00024 0.00023 -0.00001 2.08327 A15 2.09821 -0.00002 0.00014 -0.00022 -0.00008 2.09813 A16 2.09030 0.00013 0.00014 0.00057 0.00071 2.09101 A17 2.09644 -0.00006 -0.00007 -0.00028 -0.00036 2.09609 A18 2.09644 -0.00006 -0.00007 -0.00028 -0.00036 2.09609 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 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.003562 0.001800 NO RMS Displacement 0.000953 0.001200 YES Predicted change in Energy=-2.854136D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009043 0.000000 -0.000110 2 6 0 0.003485 0.000000 1.387571 3 6 0 1.212893 0.000000 2.063534 4 6 0 2.420004 0.000000 1.383476 5 6 0 2.409743 0.000000 -0.004178 6 6 0 1.208214 0.000000 -0.697875 7 1 0 1.206382 0.000000 -1.778840 8 1 0 3.348316 0.000000 -0.541405 9 1 0 3.350712 0.000000 1.932050 10 35 0 1.216106 0.000000 3.959468 11 1 0 -0.925359 0.000000 1.939296 12 1 0 -0.931346 0.000000 -0.534153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387693 0.000000 3 C 2.389118 1.385494 0.000000 4 C 2.779756 2.416523 1.385494 0.000000 5 C 2.400703 2.779756 2.389118 1.387693 0.000000 6 C 1.387403 2.408414 2.761413 2.408414 1.387403 7 H 2.144178 3.387200 3.842380 3.387200 2.144178 8 H 3.382860 3.861197 3.368344 2.137038 1.081449 9 H 3.860051 3.391222 2.141858 1.080348 2.152767 10 Br 4.139477 2.843432 1.895937 2.843432 4.139477 11 H 2.152767 1.080348 2.141858 3.391222 3.860051 12 H 1.081449 2.137038 3.368344 3.861197 3.382860 6 7 8 9 10 6 C 0.000000 7 H 1.080967 0.000000 8 H 2.145815 2.473687 0.000000 9 H 3.392168 4.285890 2.473456 0.000000 10 Br 4.657350 5.738317 4.980379 2.943972 0.000000 11 H 3.392168 4.285890 4.941475 4.276077 2.943972 12 H 2.145815 2.473687 4.279668 4.941475 4.980379 11 12 11 H 0.000000 12 H 2.473456 0.000000 Stoichiometry C6H5Br Framework group C2V[C2(HCCBr),SGV(C4H4)] Deg. of freedom 11 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 1.200352 -2.165211 2 6 0 0.000000 1.208261 -0.777541 3 6 0 0.000000 0.000000 -0.099530 4 6 0 0.000000 -1.208261 -0.777541 5 6 0 0.000000 -1.200352 -2.165211 6 6 0 0.000000 0.000000 -2.860943 7 1 0 0.000000 0.000000 -3.941910 8 1 0 0.000000 -2.139834 -2.700846 9 1 0 0.000000 -2.138039 -0.227391 10 35 0 0.000000 0.000000 1.796407 11 1 0 0.000000 2.138039 -0.227391 12 1 0 0.000000 2.139834 -2.700846 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7389563 0.9982634 0.8503493 Standard basis: CC-pVTZ (5D, 7F) There are 133 symmetry adapted cartesian basis functions of A1 symmetry. There are 41 symmetry adapted cartesian basis functions of A2 symmetry. There are 60 symmetry adapted cartesian basis functions of B1 symmetry. There are 100 symmetry adapted cartesian basis functions of B2 symmetry. There are 112 symmetry adapted basis functions of A1 symmetry. There are 39 symmetry adapted basis functions of A2 symmetry. There are 55 symmetry adapted basis functions of B1 symmetry. There are 87 symmetry adapted basis functions of B2 symmetry. 293 basis functions, 594 primitive gaussians, 334 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.7424089490 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 293 RedAO= T EigKep= 4.03D-05 NBF= 112 39 55 87 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 112 39 55 87 Initial guess from the checkpoint file: "/scratch/webmo-5066/567417/Gau-7330.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) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (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) (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) (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) = -2805.86689539 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0016 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 -0.000012376 0.000000000 -0.000006660 2 6 0.000026017 0.000000000 0.000028076 3 6 -0.000000201 0.000000000 -0.000118836 4 6 -0.000025922 0.000000000 0.000028164 5 6 0.000012353 0.000000000 -0.000006702 6 6 0.000000150 0.000000000 0.000088291 7 1 -0.000000010 0.000000000 -0.000006115 8 1 -0.000033452 0.000000000 -0.000026763 9 1 -0.000021458 0.000000000 -0.000009666 10 35 0.000000113 0.000000000 0.000066827 11 1 0.000021426 0.000000000 -0.000009738 12 1 0.000033361 0.000000000 -0.000026877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118836 RMS 0.000030968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066827 RMS 0.000021525 Search for a local minimum. Step number 4 out of a maximum of 64 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= -2.97D-06 DEPred=-2.85D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.84D-03 DXNew= 5.9806D-01 1.7511D-02 Trust test= 1.04D+00 RLast= 5.84D-03 DXMaxT set to 3.56D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02120 0.02122 0.02124 0.02125 0.02128 Eigenvalues --- 0.02131 0.02132 0.02133 0.02134 0.12789 Eigenvalues --- 0.16000 0.16000 0.16000 0.16249 0.17725 Eigenvalues --- 0.21770 0.22000 0.22144 0.25000 0.33281 Eigenvalues --- 0.33342 0.33346 0.33362 0.34845 0.41838 Eigenvalues --- 0.42038 0.45888 0.46030 0.46184 0.53971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.14390746D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04650 -0.04906 0.00256 Iteration 1 RMS(Cart)= 0.00014107 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.12D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62236 -0.00001 0.00000 0.00000 0.00000 2.62236 R2 2.62181 -0.00006 -0.00001 -0.00011 -0.00012 2.62169 R3 2.04364 -0.00002 0.00003 -0.00006 -0.00003 2.04361 R4 2.61821 -0.00004 -0.00002 -0.00005 -0.00007 2.61813 R5 2.04156 -0.00002 0.00001 -0.00009 -0.00007 2.04149 R6 2.61821 -0.00004 -0.00002 -0.00005 -0.00007 2.61813 R7 3.58280 0.00007 0.00003 0.00041 0.00045 3.58325 R8 2.62236 -0.00001 0.00000 0.00000 0.00000 2.62236 R9 2.04156 -0.00002 0.00001 -0.00009 -0.00007 2.04149 R10 2.62181 -0.00006 -0.00001 -0.00011 -0.00012 2.62169 R11 2.04364 -0.00002 0.00003 -0.00006 -0.00003 2.04361 R12 2.04273 0.00001 0.00003 0.00000 0.00002 2.04276 A1 2.10179 -0.00002 0.00000 -0.00008 -0.00008 2.10170 A2 2.08327 0.00005 0.00000 0.00030 0.00030 2.08357 A3 2.09813 -0.00003 -0.00001 -0.00021 -0.00022 2.09791 A4 2.07646 -0.00001 -0.00008 0.00000 -0.00008 2.07638 A5 2.11079 0.00001 0.00009 0.00001 0.00010 2.11090 A6 2.09594 0.00000 -0.00002 -0.00001 -0.00003 2.09591 A7 2.11887 0.00001 0.00012 0.00003 0.00014 2.11901 A8 2.08216 -0.00001 -0.00006 -0.00001 -0.00007 2.08209 A9 2.08216 -0.00001 -0.00006 -0.00001 -0.00007 2.08209 A10 2.07646 -0.00001 -0.00008 0.00000 -0.00008 2.07638 A11 2.09594 0.00000 -0.00002 -0.00001 -0.00003 2.09591 A12 2.11079 0.00001 0.00009 0.00001 0.00010 2.11090 A13 2.10179 -0.00002 0.00000 -0.00008 -0.00008 2.10170 A14 2.08327 0.00005 0.00000 0.00030 0.00030 2.08357 A15 2.09813 -0.00003 -0.00001 -0.00021 -0.00022 2.09791 A16 2.09101 0.00004 0.00003 0.00015 0.00018 2.09119 A17 2.09609 -0.00002 -0.00002 -0.00007 -0.00009 2.09600 A18 2.09609 -0.00002 -0.00002 -0.00007 -0.00009 2.09600 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 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000509 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-5.686761D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3877 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3874 -DE/DX = -0.0001 ! ! R3 R(1,12) 1.0814 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3855 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0803 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3855 -DE/DX = 0.0 ! ! R7 R(3,10) 1.8959 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3877 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0803 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3874 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.0814 -DE/DX = 0.0 ! ! R12 R(6,7) 1.081 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4234 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.3625 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.214 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9722 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.9394 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0884 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4024 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.2988 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2988 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9722 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.0884 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.9394 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4234 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.3625 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.214 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8063 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.0969 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0969 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 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(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 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(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009043 0.000000 -0.000110 2 6 0 0.003485 0.000000 1.387571 3 6 0 1.212893 0.000000 2.063534 4 6 0 2.420004 0.000000 1.383476 5 6 0 2.409743 0.000000 -0.004178 6 6 0 1.208214 0.000000 -0.697875 7 1 0 1.206382 0.000000 -1.778840 8 1 0 3.348316 0.000000 -0.541405 9 1 0 3.350712 0.000000 1.932050 10 35 0 1.216106 0.000000 3.959468 11 1 0 -0.925359 0.000000 1.939296 12 1 0 -0.931346 0.000000 -0.534153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387693 0.000000 3 C 2.389118 1.385494 0.000000 4 C 2.779756 2.416523 1.385494 0.000000 5 C 2.400703 2.779756 2.389118 1.387693 0.000000 6 C 1.387403 2.408414 2.761413 2.408414 1.387403 7 H 2.144178 3.387200 3.842380 3.387200 2.144178 8 H 3.382860 3.861197 3.368344 2.137038 1.081449 9 H 3.860051 3.391222 2.141858 1.080348 2.152767 10 Br 4.139477 2.843432 1.895937 2.843432 4.139477 11 H 2.152767 1.080348 2.141858 3.391222 3.860051 12 H 1.081449 2.137038 3.368344 3.861197 3.382860 6 7 8 9 10 6 C 0.000000 7 H 1.080967 0.000000 8 H 2.145815 2.473687 0.000000 9 H 3.392168 4.285890 2.473456 0.000000 10 Br 4.657350 5.738317 4.980379 2.943972 0.000000 11 H 3.392168 4.285890 4.941475 4.276077 2.943972 12 H 2.145815 2.473687 4.279668 4.941475 4.980379 11 12 11 H 0.000000 12 H 2.473456 0.000000 Stoichiometry C6H5Br Framework group C2V[C2(HCCBr),SGV(C4H4)] Deg. of freedom 11 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 1.200352 -2.165211 2 6 0 0.000000 1.208261 -0.777541 3 6 0 0.000000 0.000000 -0.099530 4 6 0 0.000000 -1.208261 -0.777541 5 6 0 0.000000 -1.200352 -2.165211 6 6 0 0.000000 0.000000 -2.860943 7 1 0 0.000000 0.000000 -3.941910 8 1 0 0.000000 -2.139834 -2.700846 9 1 0 0.000000 -2.138039 -0.227391 10 35 0 0.000000 0.000000 1.796407 11 1 0 0.000000 2.138039 -0.227391 12 1 0 0.000000 2.139834 -2.700846 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7389563 0.9982634 0.8503493 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -485.37584 -63.36387 -57.18429 -57.18201 -57.18194 Alpha occ. eigenvalues -- -10.60533 -10.55911 -10.55909 -10.55738 -10.55728 Alpha occ. eigenvalues -- -10.55397 -9.02828 -6.85119 -6.84252 -6.84232 Alpha occ. eigenvalues -- -2.88510 -2.88193 -2.88170 -2.87371 -2.87371 Alpha occ. eigenvalues -- -0.98819 -0.90480 -0.86242 -0.82069 -0.70822 Alpha occ. eigenvalues -- -0.68602 -0.60560 -0.53972 -0.53793 -0.50567 Alpha occ. eigenvalues -- -0.48671 -0.46859 -0.42315 -0.41244 -0.38151 Alpha occ. eigenvalues -- -0.35060 -0.32500 -0.30069 Alpha virt. eigenvalues -- 0.00911 0.00945 0.03624 0.08178 0.09680 Alpha virt. eigenvalues -- 0.10924 0.13524 0.13702 0.17776 0.21907 Alpha virt. eigenvalues -- 0.23296 0.26807 0.27242 0.28419 0.28809 Alpha virt. eigenvalues -- 0.29456 0.29471 0.32072 0.34000 0.34493 Alpha virt. eigenvalues -- 0.35554 0.35686 0.37742 0.38852 0.39185 Alpha virt. eigenvalues -- 0.41349 0.42222 0.43278 0.43893 0.44080 Alpha virt. eigenvalues -- 0.44559 0.46369 0.47027 0.48722 0.50221 Alpha virt. eigenvalues -- 0.50961 0.52254 0.55145 0.55397 0.58418 Alpha virt. eigenvalues -- 0.58553 0.61387 0.62068 0.64101 0.66172 Alpha virt. eigenvalues -- 0.68739 0.70608 0.73065 0.76069 0.76331 Alpha virt. eigenvalues -- 0.77349 0.78864 0.80023 0.80634 0.80907 Alpha virt. eigenvalues -- 0.88171 0.88469 0.90143 0.90425 0.93585 Alpha virt. eigenvalues -- 0.97811 1.00545 1.02590 1.03897 1.06283 Alpha virt. eigenvalues -- 1.06948 1.07989 1.10937 1.11032 1.15668 Alpha virt. eigenvalues -- 1.17762 1.18539 1.20028 1.24033 1.27873 Alpha virt. eigenvalues -- 1.28577 1.28621 1.30188 1.31326 1.32107 Alpha virt. eigenvalues -- 1.34439 1.37561 1.39336 1.41468 1.43258 Alpha virt. eigenvalues -- 1.43604 1.47241 1.49650 1.49983 1.50091 Alpha virt. eigenvalues -- 1.52484 1.53975 1.54053 1.60305 1.63811 Alpha virt. eigenvalues -- 1.64455 1.70335 1.71371 1.75189 1.79349 Alpha virt. eigenvalues -- 1.81625 1.84704 1.84774 1.91008 1.92743 Alpha virt. eigenvalues -- 1.95347 1.95673 1.97303 2.02977 2.03420 Alpha virt. eigenvalues -- 2.03697 2.05569 2.10299 2.14799 2.16985 Alpha virt. eigenvalues -- 2.17777 2.24010 2.24797 2.24860 2.29345 Alpha virt. eigenvalues -- 2.34161 2.34589 2.38225 2.42214 2.43799 Alpha virt. eigenvalues -- 2.47512 2.47959 2.53191 2.53692 2.54368 Alpha virt. eigenvalues -- 2.61163 2.64745 2.64829 2.66970 2.69986 Alpha virt. eigenvalues -- 2.70406 2.70997 2.71659 2.73718 2.75039 Alpha virt. eigenvalues -- 2.75810 2.79450 2.82446 2.84320 2.85233 Alpha virt. eigenvalues -- 2.90683 2.91787 2.94456 2.95137 2.99491 Alpha virt. eigenvalues -- 3.00721 3.01945 3.02137 3.04912 3.05458 Alpha virt. eigenvalues -- 3.07207 3.08756 3.10296 3.10499 3.11372 Alpha virt. eigenvalues -- 3.11420 3.12425 3.12522 3.13245 3.17167 Alpha virt. eigenvalues -- 3.22553 3.25144 3.28662 3.28771 3.30371 Alpha virt. eigenvalues -- 3.33459 3.33629 3.34399 3.34426 3.39150 Alpha virt. eigenvalues -- 3.39652 3.41119 3.45002 3.52175 3.57730 Alpha virt. eigenvalues -- 3.61154 3.61668 3.62851 3.63175 3.72780 Alpha virt. eigenvalues -- 3.73728 3.74191 3.75939 3.76573 3.77377 Alpha virt. eigenvalues -- 3.78625 3.79252 3.80562 3.82075 3.83792 Alpha virt. eigenvalues -- 3.84321 3.87272 3.94141 4.00127 4.00779 Alpha virt. eigenvalues -- 4.04194 4.05438 4.06900 4.08503 4.12052 Alpha virt. eigenvalues -- 4.12208 4.12717 4.15762 4.20086 4.22665 Alpha virt. eigenvalues -- 4.26722 4.27203 4.27822 4.29120 4.30009 Alpha virt. eigenvalues -- 4.30580 4.30871 4.37348 4.39454 4.49591 Alpha virt. eigenvalues -- 4.57365 4.61944 4.62657 4.65304 4.67840 Alpha virt. eigenvalues -- 4.69589 4.71078 4.73196 4.81232 4.86080 Alpha virt. eigenvalues -- 4.91375 4.94153 4.97863 4.98917 5.02619 Alpha virt. eigenvalues -- 5.08197 5.09769 5.16043 5.32837 5.46076 Alpha virt. eigenvalues -- 5.46174 5.55795 5.64117 5.78665 5.82761 Alpha virt. eigenvalues -- 5.95198 5.98977 6.26415 6.67763 8.51187 Alpha virt. eigenvalues -- 11.96352 12.55077 12.86144 13.12143 15.41950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.907208 0.481011 -0.059167 -0.028810 -0.063856 0.488058 2 C 0.481011 5.005419 0.443370 -0.040997 -0.028810 -0.055855 3 C -0.059167 0.443370 5.043566 0.443370 -0.059167 -0.030739 4 C -0.028810 -0.040997 0.443370 5.005419 0.481011 -0.055855 5 C -0.063856 -0.028810 -0.059167 0.481011 4.907208 0.488058 6 C 0.488058 -0.055855 -0.030739 -0.055855 0.488058 4.933314 7 H -0.049705 0.006688 -0.000961 0.006688 -0.049705 0.434820 8 H 0.006336 -0.001039 0.006888 -0.050806 0.433379 -0.049546 9 H -0.001404 0.007883 -0.053426 0.425473 -0.039608 0.006029 10 Br 0.008166 -0.075562 0.295749 -0.075562 0.008166 -0.000636 11 H -0.039608 0.425473 -0.053426 0.007883 -0.001404 0.006029 12 H 0.433379 -0.050806 0.006888 -0.001039 0.006336 -0.049546 7 8 9 10 11 12 1 C -0.049705 0.006336 -0.001404 0.008166 -0.039608 0.433379 2 C 0.006688 -0.001039 0.007883 -0.075562 0.425473 -0.050806 3 C -0.000961 0.006888 -0.053426 0.295749 -0.053426 0.006888 4 C 0.006688 -0.050806 0.425473 -0.075562 0.007883 -0.001039 5 C -0.049705 0.433379 -0.039608 0.008166 -0.001404 0.006336 6 C 0.434820 -0.049546 0.006029 -0.000636 0.006029 -0.049546 7 H 0.559859 -0.007685 -0.000236 0.000059 -0.000236 -0.007685 8 H -0.007685 0.563411 -0.007506 -0.000329 0.000058 -0.000274 9 H -0.000236 -0.007506 0.528991 -0.001938 -0.000131 0.000058 10 Br 0.000059 -0.000329 -0.001938 34.944259 -0.001938 -0.000329 11 H -0.000236 0.000058 -0.000131 -0.001938 0.528991 -0.007506 12 H -0.007685 -0.000274 0.000058 -0.000329 -0.007506 0.563411 Mulliken charges: 1 1 C -0.081609 2 C -0.116775 3 C 0.017053 4 C -0.116775 5 C -0.081609 6 C -0.114132 7 H 0.108100 8 H 0.107113 9 H 0.135814 10 Br -0.100107 11 H 0.135814 12 H 0.107113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025504 2 C 0.019039 3 C 0.017053 4 C 0.019039 5 C 0.025504 6 C -0.006032 10 Br -0.100107 Electronic spatial extent (au): = 1218.2060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8477 Tot= 1.8477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2972 YY= -48.1499 ZZ= -49.0358 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8029 YY= 3.3444 ZZ= 2.4585 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 41.6011 XYY= 0.0000 XXY= 0.0000 XXZ= 24.8969 XZZ= 0.0000 YZZ= 0.0000 YYZ= 11.4855 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.1851 YYYY= -282.1086 ZZZZ= -1013.5910 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.5366 XXZZ= -215.7968 YYZZ= -222.2562 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.327424089490D+02 E-N=-7.555413041552D+03 KE= 2.801479528701D+03 Symmetry A1 KE= 2.007857136839D+03 Symmetry A2 KE= 4.528682653185D+01 Symmetry B1 KE= 3.370862546996D+02 Symmetry B2 KE= 4.112493106306D+02 B after Tr= 0.000041 0.000000 0.023892 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 H,6,B6,1,A5,2,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 Br,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.3876927 B2=1.38549449 B3=1.38549449 B4=1.3876927 B5=1.38740263 B6=1.08096676 B7=1.08144906 B8=1.08034765 B9=1.89593688 B10=1.08034765 B11=1.08144906 A1=118.97222563 A2=121.40238261 A3=118.97222563 A4=120.42343896 A5=120.09685589 A6=119.3625433 A7=120.08835273 A8=119.2988087 A9=120.93942164 A10=119.3625433 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. 1\1\GINC-COMPUTE-0-44\FOpt\RM062X\CC-pVTZ\C6H5Br1\ZDANOVSKAIA\25-May-2 016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\5. Bromobenzene (C 6H5Br)\\0,1\C,0.0090430812,0.,-0.0001104727\C,0.0034847633,0.,1.387571 0922\C,1.2128931874,0.,2.063534288\C,2.4200038306,0.,1.3834762955\C,2. 4097426995,0.,-0.0041784633\C,1.2082139736,0.,-0.6978749143\H,1.206382 2758,0.,-1.7788401246\H,3.3483161231,0.,-0.5414046727\H,3.3507120971,0 .,1.9320500481\Br,1.2161058518,0.,3.9594684465\H,-0.925359045,0.,1.939 2958597\H,-0.9313456092,0.,-0.5341527768\\Version=EM64L-G09RevD.01\Sta te=1-A1\HF=-2805.8668954\RMSD=4.869e-09\RMSF=3.097e-05\Dipole=-0.00123 18,0.,-0.7269305\Quadrupole=2.4864615,-4.3142948,1.8278333,0.,-0.00111 61,0.\PG=C02V [C2(H1C1C1Br1),SGV(C4H4)]\\@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 27 minutes 16.8 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 18:04:35 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-5066/567417/Gau-7330.chk" ------------------------ 5. Bromobenzene (C6H5Br) ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0090431166,0.,-0.0001104926 C,0,0.0034847988,0.,1.3875710723 C,0,1.2128932228,0.,2.0635342681 C,0,2.4200038661,0.,1.3834762756 C,0,2.4097427349,0.,-0.0041784832 C,0,1.2082140091,0.,-0.6978749342 H,0,1.2063823112,0.,-1.7788401444 H,0,3.3483161585,0.,-0.5414046926 H,0,3.3507121325,0.,1.9320500282 Br,0,1.2161058873,0.,3.9594684266 H,0,-0.9253590095,0.,1.9392958399 H,0,-0.9313455737,0.,-0.5341527967 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3877 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3874 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0814 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3855 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0803 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3855 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.8959 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3877 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0803 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3874 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0814 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.081 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4234 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 119.3625 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.214 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9722 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.9394 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.0884 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4024 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 119.2988 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2988 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.9722 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.0884 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.9394 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4234 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.3625 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.214 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8063 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.0969 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.0969 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 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(12,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 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(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 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 0.009043 0.000000 -0.000110 2 6 0 0.003485 0.000000 1.387571 3 6 0 1.212893 0.000000 2.063534 4 6 0 2.420004 0.000000 1.383476 5 6 0 2.409743 0.000000 -0.004178 6 6 0 1.208214 0.000000 -0.697875 7 1 0 1.206382 0.000000 -1.778840 8 1 0 3.348316 0.000000 -0.541405 9 1 0 3.350712 0.000000 1.932050 10 35 0 1.216106 0.000000 3.959468 11 1 0 -0.925359 0.000000 1.939296 12 1 0 -0.931346 0.000000 -0.534153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387693 0.000000 3 C 2.389118 1.385494 0.000000 4 C 2.779756 2.416523 1.385494 0.000000 5 C 2.400703 2.779756 2.389118 1.387693 0.000000 6 C 1.387403 2.408414 2.761413 2.408414 1.387403 7 H 2.144178 3.387200 3.842380 3.387200 2.144178 8 H 3.382860 3.861197 3.368344 2.137038 1.081449 9 H 3.860051 3.391222 2.141858 1.080348 2.152767 10 Br 4.139477 2.843432 1.895937 2.843432 4.139477 11 H 2.152767 1.080348 2.141858 3.391222 3.860051 12 H 1.081449 2.137038 3.368344 3.861197 3.382860 6 7 8 9 10 6 C 0.000000 7 H 1.080967 0.000000 8 H 2.145815 2.473687 0.000000 9 H 3.392168 4.285890 2.473456 0.000000 10 Br 4.657350 5.738317 4.980379 2.943972 0.000000 11 H 3.392168 4.285890 4.941475 4.276077 2.943972 12 H 2.145815 2.473687 4.279668 4.941475 4.980379 11 12 11 H 0.000000 12 H 2.473456 0.000000 Stoichiometry C6H5Br Framework group C2V[C2(HCCBr),SGV(C4H4)] Deg. of freedom 11 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 1.200352 -2.165211 2 6 0 0.000000 1.208261 -0.777541 3 6 0 0.000000 0.000000 -0.099530 4 6 0 0.000000 -1.208261 -0.777541 5 6 0 0.000000 -1.200352 -2.165211 6 6 0 0.000000 0.000000 -2.860943 7 1 0 0.000000 0.000000 -3.941910 8 1 0 0.000000 -2.139834 -2.700846 9 1 0 0.000000 -2.138039 -0.227391 10 35 0 0.000000 0.000000 1.796407 11 1 0 0.000000 2.138039 -0.227391 12 1 0 0.000000 2.139834 -2.700846 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7389563 0.9982634 0.8503493 Standard basis: CC-pVTZ (5D, 7F) There are 133 symmetry adapted cartesian basis functions of A1 symmetry. There are 41 symmetry adapted cartesian basis functions of A2 symmetry. There are 60 symmetry adapted cartesian basis functions of B1 symmetry. There are 100 symmetry adapted cartesian basis functions of B2 symmetry. There are 112 symmetry adapted basis functions of A1 symmetry. There are 39 symmetry adapted basis functions of A2 symmetry. There are 55 symmetry adapted basis functions of B1 symmetry. There are 87 symmetry adapted basis functions of B2 symmetry. 293 basis functions, 594 primitive gaussians, 334 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.7424089490 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 293 RedAO= T EigKep= 4.03D-05 NBF= 112 39 55 87 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 112 39 55 87 Initial guess from the checkpoint file: "/scratch/webmo-5066/567417/Gau-7330.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) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (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) = -2805.86689539 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 293 NBasis= 293 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 293 NOA= 38 NOB= 38 NVA= 255 NVB= 255 **** Warning!!: The largest alpha MO coefficient is 0.41930289D+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 3 centers at a time, making 5 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. 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=111111111111 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 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 3.59D-14 3.70D-09 XBig12= 8.13D+01 5.39D+00. AX will form 27 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 27 vectors produced by pass 1 Test12= 3.59D-14 3.70D-09 XBig12= 9.15D+00 6.93D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 27 vectors produced by pass 2 Test12= 3.59D-14 3.70D-09 XBig12= 2.82D-01 1.25D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 27 vectors produced by pass 3 Test12= 3.59D-14 3.70D-09 XBig12= 7.81D-03 1.80D-02. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 27 vectors produced by pass 4 Test12= 3.59D-14 3.70D-09 XBig12= 1.28D-04 1.80D-03. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 27 vectors produced by pass 5 Test12= 3.59D-14 3.70D-09 XBig12= 1.01D-06 1.38D-04. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 25 vectors produced by pass 6 Test12= 3.59D-14 3.70D-09 XBig12= 6.49D-09 1.25D-05. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 14 vectors produced by pass 7 Test12= 3.59D-14 3.70D-09 XBig12= 3.05D-11 9.84D-07. 3 vectors produced by pass 8 Test12= 3.59D-14 3.70D-09 XBig12= 1.36D-13 5.95D-08. 2 vectors produced by pass 9 Test12= 3.59D-14 3.70D-09 XBig12= 1.10D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 206 with 27 vectors. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 81.59 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) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -485.37584 -63.36387 -57.18429 -57.18201 -57.18194 Alpha occ. eigenvalues -- -10.60533 -10.55911 -10.55909 -10.55738 -10.55728 Alpha occ. eigenvalues -- -10.55397 -9.02828 -6.85119 -6.84252 -6.84232 Alpha occ. eigenvalues -- -2.88510 -2.88193 -2.88170 -2.87371 -2.87371 Alpha occ. eigenvalues -- -0.98819 -0.90480 -0.86242 -0.82069 -0.70822 Alpha occ. eigenvalues -- -0.68602 -0.60560 -0.53972 -0.53793 -0.50567 Alpha occ. eigenvalues -- -0.48671 -0.46859 -0.42315 -0.41244 -0.38151 Alpha occ. eigenvalues -- -0.35060 -0.32500 -0.30069 Alpha virt. eigenvalues -- 0.00911 0.00945 0.03624 0.08178 0.09680 Alpha virt. eigenvalues -- 0.10924 0.13524 0.13702 0.17776 0.21907 Alpha virt. eigenvalues -- 0.23296 0.26807 0.27242 0.28419 0.28809 Alpha virt. eigenvalues -- 0.29456 0.29471 0.32072 0.34000 0.34493 Alpha virt. eigenvalues -- 0.35554 0.35686 0.37742 0.38852 0.39185 Alpha virt. eigenvalues -- 0.41349 0.42222 0.43278 0.43893 0.44080 Alpha virt. eigenvalues -- 0.44559 0.46369 0.47027 0.48722 0.50221 Alpha virt. eigenvalues -- 0.50961 0.52254 0.55145 0.55397 0.58418 Alpha virt. eigenvalues -- 0.58553 0.61387 0.62068 0.64101 0.66172 Alpha virt. eigenvalues -- 0.68739 0.70608 0.73065 0.76069 0.76331 Alpha virt. eigenvalues -- 0.77349 0.78864 0.80023 0.80634 0.80907 Alpha virt. eigenvalues -- 0.88171 0.88469 0.90143 0.90425 0.93585 Alpha virt. eigenvalues -- 0.97811 1.00545 1.02590 1.03897 1.06283 Alpha virt. eigenvalues -- 1.06948 1.07989 1.10937 1.11032 1.15668 Alpha virt. eigenvalues -- 1.17762 1.18539 1.20028 1.24033 1.27873 Alpha virt. eigenvalues -- 1.28577 1.28621 1.30188 1.31326 1.32107 Alpha virt. eigenvalues -- 1.34439 1.37561 1.39336 1.41468 1.43258 Alpha virt. eigenvalues -- 1.43604 1.47241 1.49650 1.49983 1.50091 Alpha virt. eigenvalues -- 1.52484 1.53975 1.54053 1.60305 1.63811 Alpha virt. eigenvalues -- 1.64455 1.70335 1.71371 1.75189 1.79349 Alpha virt. eigenvalues -- 1.81625 1.84704 1.84774 1.91008 1.92743 Alpha virt. eigenvalues -- 1.95347 1.95673 1.97303 2.02977 2.03420 Alpha virt. eigenvalues -- 2.03697 2.05569 2.10299 2.14799 2.16985 Alpha virt. eigenvalues -- 2.17777 2.24010 2.24797 2.24860 2.29345 Alpha virt. eigenvalues -- 2.34161 2.34589 2.38225 2.42214 2.43799 Alpha virt. eigenvalues -- 2.47512 2.47959 2.53191 2.53692 2.54368 Alpha virt. eigenvalues -- 2.61163 2.64745 2.64829 2.66970 2.69986 Alpha virt. eigenvalues -- 2.70406 2.70997 2.71659 2.73718 2.75039 Alpha virt. eigenvalues -- 2.75810 2.79450 2.82446 2.84320 2.85233 Alpha virt. eigenvalues -- 2.90683 2.91787 2.94456 2.95137 2.99491 Alpha virt. eigenvalues -- 3.00721 3.01945 3.02137 3.04912 3.05458 Alpha virt. eigenvalues -- 3.07207 3.08756 3.10296 3.10499 3.11372 Alpha virt. eigenvalues -- 3.11420 3.12425 3.12522 3.13245 3.17167 Alpha virt. eigenvalues -- 3.22553 3.25144 3.28662 3.28771 3.30371 Alpha virt. eigenvalues -- 3.33459 3.33629 3.34399 3.34426 3.39150 Alpha virt. eigenvalues -- 3.39652 3.41119 3.45002 3.52175 3.57730 Alpha virt. eigenvalues -- 3.61154 3.61668 3.62851 3.63175 3.72780 Alpha virt. eigenvalues -- 3.73728 3.74191 3.75939 3.76573 3.77377 Alpha virt. eigenvalues -- 3.78625 3.79252 3.80562 3.82075 3.83792 Alpha virt. eigenvalues -- 3.84321 3.87272 3.94141 4.00127 4.00779 Alpha virt. eigenvalues -- 4.04194 4.05438 4.06900 4.08503 4.12052 Alpha virt. eigenvalues -- 4.12208 4.12717 4.15762 4.20086 4.22665 Alpha virt. eigenvalues -- 4.26722 4.27203 4.27822 4.29120 4.30009 Alpha virt. eigenvalues -- 4.30580 4.30871 4.37348 4.39454 4.49591 Alpha virt. eigenvalues -- 4.57365 4.61944 4.62657 4.65304 4.67840 Alpha virt. eigenvalues -- 4.69589 4.71078 4.73196 4.81232 4.86080 Alpha virt. eigenvalues -- 4.91375 4.94153 4.97863 4.98917 5.02619 Alpha virt. eigenvalues -- 5.08197 5.09769 5.16043 5.32837 5.46076 Alpha virt. eigenvalues -- 5.46174 5.55795 5.64117 5.78665 5.82761 Alpha virt. eigenvalues -- 5.95198 5.98977 6.26415 6.67763 8.51187 Alpha virt. eigenvalues -- 11.96352 12.55077 12.86145 13.12143 15.41950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.907209 0.481011 -0.059167 -0.028810 -0.063856 0.488058 2 C 0.481011 5.005419 0.443370 -0.040997 -0.028810 -0.055855 3 C -0.059167 0.443370 5.043566 0.443370 -0.059167 -0.030739 4 C -0.028810 -0.040997 0.443370 5.005419 0.481011 -0.055855 5 C -0.063856 -0.028810 -0.059167 0.481011 4.907209 0.488058 6 C 0.488058 -0.055855 -0.030739 -0.055855 0.488058 4.933312 7 H -0.049705 0.006688 -0.000961 0.006688 -0.049705 0.434820 8 H 0.006336 -0.001039 0.006888 -0.050806 0.433379 -0.049546 9 H -0.001404 0.007883 -0.053426 0.425473 -0.039608 0.006029 10 Br 0.008166 -0.075562 0.295749 -0.075562 0.008166 -0.000636 11 H -0.039608 0.425473 -0.053426 0.007883 -0.001404 0.006029 12 H 0.433379 -0.050806 0.006888 -0.001039 0.006336 -0.049546 7 8 9 10 11 12 1 C -0.049705 0.006336 -0.001404 0.008166 -0.039608 0.433379 2 C 0.006688 -0.001039 0.007883 -0.075562 0.425473 -0.050806 3 C -0.000961 0.006888 -0.053426 0.295749 -0.053426 0.006888 4 C 0.006688 -0.050806 0.425473 -0.075562 0.007883 -0.001039 5 C -0.049705 0.433379 -0.039608 0.008166 -0.001404 0.006336 6 C 0.434820 -0.049546 0.006029 -0.000636 0.006029 -0.049546 7 H 0.559860 -0.007685 -0.000236 0.000059 -0.000236 -0.007685 8 H -0.007685 0.563411 -0.007506 -0.000329 0.000058 -0.000274 9 H -0.000236 -0.007506 0.528991 -0.001938 -0.000131 0.000058 10 Br 0.000059 -0.000329 -0.001938 34.944259 -0.001938 -0.000329 11 H -0.000236 0.000058 -0.000131 -0.001938 0.528991 -0.007506 12 H -0.007685 -0.000274 0.000058 -0.000329 -0.007506 0.563411 Mulliken charges: 1 1 C -0.081609 2 C -0.116775 3 C 0.017053 4 C -0.116775 5 C -0.081609 6 C -0.114130 7 H 0.108099 8 H 0.107113 9 H 0.135814 10 Br -0.100107 11 H 0.135814 12 H 0.107113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025503 2 C 0.019039 3 C 0.017053 4 C 0.019039 5 C 0.025503 6 C -0.006031 10 Br -0.100107 APT charges: 1 1 C -0.006470 2 C -0.145130 3 C 0.345779 4 C -0.145131 5 C -0.006470 6 C -0.065620 7 H 0.047410 8 H 0.039776 9 H 0.068951 10 Br -0.241823 11 H 0.068951 12 H 0.039776 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.033306 2 C -0.076180 3 C 0.345779 4 C -0.076180 5 C 0.033306 6 C -0.018209 10 Br -0.241823 Electronic spatial extent (au): = 1218.2060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8477 Tot= 1.8477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2972 YY= -48.1499 ZZ= -49.0358 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8029 YY= 3.3444 ZZ= 2.4585 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 41.6010 XYY= 0.0000 XXY= 0.0000 XXZ= 24.8969 XZZ= 0.0000 YZZ= 0.0000 YYZ= 11.4856 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.1851 YYYY= -282.1087 ZZZZ= -1013.5909 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.5366 XXZZ= -215.7968 YYZZ= -222.2562 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.327424089490D+02 E-N=-7.555413033911D+03 KE= 2.801479524419D+03 Symmetry A1 KE= 2.007857134544D+03 Symmetry A2 KE= 4.528682626382D+01 Symmetry B1 KE= 3.370862535985D+02 Symmetry B2 KE= 4.112493100119D+02 Exact polarizability: 43.499 0.000 84.318 0.000 0.000 116.963 Approx polarizability: 62.682 0.000 117.966 0.000 0.000 143.301 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 --- -10.7997 -0.0149 -0.0136 -0.0098 14.1249 37.6225 Low frequencies --- 175.1086 256.9242 324.6654 Diagonal vibrational polarizability: 5.3347155 0.2637194 3.3348844 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 B1 B2 A1 Frequencies -- 175.1011 256.9160 324.6654 Red. masses -- 4.8169 5.0980 10.8929 Frc consts -- 0.0870 0.1983 0.6765 IR Inten -- 0.4691 0.0110 1.5921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 -0.01 -0.17 0.00 0.05 0.29 2 6 0.27 0.00 0.00 0.00 0.23 -0.15 0.00 0.06 0.25 3 6 0.30 0.00 0.00 0.00 0.30 0.00 0.00 0.00 0.08 4 6 0.27 0.00 0.00 0.00 0.23 0.15 0.00 -0.06 0.25 5 6 -0.04 0.00 0.00 0.00 -0.01 0.17 0.00 -0.05 0.29 6 6 -0.28 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 0.37 7 1 -0.62 0.00 0.00 0.00 -0.27 0.00 0.00 0.00 0.37 8 1 -0.15 0.00 0.00 0.00 -0.10 0.32 0.00 -0.01 0.22 9 1 0.36 0.00 0.00 0.00 0.32 0.30 0.00 0.01 0.35 10 35 -0.07 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 -0.25 11 1 0.36 0.00 0.00 0.00 0.32 -0.30 0.00 -0.01 0.35 12 1 -0.15 0.00 0.00 0.00 -0.10 -0.32 0.00 0.01 0.22 4 5 6 A2 B1 B2 Frequencies -- 419.3268 478.8398 626.5418 Red. masses -- 2.8922 3.2603 6.4129 Frc consts -- 0.2996 0.4404 1.4832 IR Inten -- 0.0000 8.7865 0.2410 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.00 -0.14 0.00 0.00 0.00 -0.24 0.25 2 6 -0.21 0.00 0.00 -0.05 0.00 0.00 0.00 0.21 0.24 3 6 0.00 0.00 0.00 0.34 0.00 0.00 0.00 0.14 0.00 4 6 0.21 0.00 0.00 -0.05 0.00 0.00 0.00 0.21 -0.24 5 6 -0.21 0.00 0.00 -0.14 0.00 0.00 0.00 -0.24 -0.25 6 6 0.00 0.00 0.00 0.22 0.00 0.00 0.00 -0.14 0.00 7 1 0.00 0.00 0.00 0.37 0.00 0.00 0.00 0.28 0.00 8 1 -0.46 0.00 0.00 -0.45 0.00 0.00 0.00 -0.33 -0.11 9 1 0.45 0.00 0.00 -0.36 0.00 0.00 0.00 0.29 -0.10 10 35 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 11 1 -0.45 0.00 0.00 -0.36 0.00 0.00 0.00 0.29 0.10 12 1 0.46 0.00 0.00 -0.45 0.00 0.00 0.00 -0.33 0.11 7 8 9 A1 B1 B1 Frequencies -- 688.2176 717.0383 770.4558 Red. masses -- 6.7003 2.1896 1.4951 Frc consts -- 1.8698 0.6633 0.5229 IR Inten -- 18.5715 25.0388 55.3372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.26 0.06 0.17 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.25 0.07 -0.11 0.00 0.00 0.08 0.00 0.00 3 6 0.00 0.00 0.35 0.13 0.00 0.00 -0.14 0.00 0.00 4 6 0.00 0.25 0.07 -0.11 0.00 0.00 0.08 0.00 0.00 5 6 0.00 0.26 0.06 0.17 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.00 -0.32 -0.11 0.00 0.00 0.10 0.00 0.00 7 1 0.00 0.00 -0.32 -0.58 0.00 0.00 -0.51 0.00 0.00 8 1 0.00 0.07 0.38 -0.03 0.00 0.00 -0.56 0.00 0.00 9 1 0.00 0.10 -0.19 -0.52 0.00 0.00 -0.18 0.00 0.00 10 35 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.10 -0.19 -0.52 0.00 0.00 -0.18 0.00 0.00 12 1 0.00 -0.07 0.38 -0.03 0.00 0.00 -0.56 0.00 0.00 10 11 12 A2 B1 A2 Frequencies -- 870.2750 950.5729 1011.5685 Red. masses -- 1.2472 1.3688 1.3701 Frc consts -- 0.5565 0.7287 0.8260 IR Inten -- 0.0000 2.3466 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 2 6 -0.08 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 3 6 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 4 6 0.08 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 5 6 0.07 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 6 6 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 0.00 0.00 8 1 -0.47 0.00 0.00 -0.07 0.00 0.00 0.52 0.00 0.00 9 1 -0.52 0.00 0.00 0.57 0.00 0.00 -0.46 0.00 0.00 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.52 0.00 0.00 0.57 0.00 0.00 0.46 0.00 0.00 12 1 0.47 0.00 0.00 -0.07 0.00 0.00 -0.52 0.00 0.00 13 14 15 A1 B1 A1 Frequencies -- 1017.5414 1033.0615 1061.1893 Red. masses -- 6.6842 1.3149 3.1169 Frc consts -- 4.0776 0.8268 2.0681 IR Inten -- 15.7744 0.0982 12.1450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 -0.09 0.09 0.00 0.00 0.00 0.23 -0.06 2 6 0.00 -0.33 -0.17 -0.04 0.00 0.00 0.00 0.02 0.09 3 6 0.00 0.00 0.21 0.00 0.00 0.00 0.00 0.00 0.13 4 6 0.00 0.33 -0.17 -0.04 0.00 0.00 0.00 -0.02 0.09 5 6 0.00 -0.17 -0.09 0.09 0.00 0.00 0.00 -0.23 -0.06 6 6 0.00 0.00 0.35 -0.10 0.00 0.00 0.00 0.00 -0.21 7 1 0.00 0.00 0.36 0.59 0.00 0.00 0.00 0.00 -0.23 8 1 0.00 -0.17 -0.07 -0.50 0.00 0.00 0.00 -0.42 0.23 9 1 0.00 0.33 -0.18 0.24 0.00 0.00 0.00 0.13 0.36 10 35 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 -0.33 -0.18 0.24 0.00 0.00 0.00 -0.13 0.36 12 1 0.00 0.17 -0.07 -0.50 0.00 0.00 0.00 0.42 0.23 16 17 18 A1 B2 B2 Frequencies -- 1111.7214 1111.9756 1182.2020 Red. masses -- 2.3805 1.4996 1.1366 Frc consts -- 1.7334 1.0925 0.9360 IR Inten -- 21.3919 4.0427 0.0022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.08 0.00 0.05 -0.06 0.00 -0.03 -0.04 2 6 0.00 0.12 0.02 0.00 0.04 0.10 0.00 -0.02 0.01 3 6 0.00 0.00 0.29 0.00 -0.04 0.00 0.00 0.01 0.00 4 6 0.00 -0.12 0.02 0.00 0.04 -0.10 0.00 -0.02 -0.01 5 6 0.00 -0.02 -0.08 0.00 0.05 0.06 0.00 -0.03 0.04 6 6 0.00 0.00 0.03 0.00 -0.08 0.00 0.00 0.07 0.00 7 1 0.00 0.00 0.03 0.00 -0.53 0.00 0.00 0.71 0.00 8 1 0.00 0.17 -0.42 0.00 -0.07 0.29 0.00 -0.24 0.40 9 1 0.00 -0.34 -0.33 0.00 -0.16 -0.47 0.00 -0.09 -0.13 10 35 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.34 -0.33 0.00 -0.16 0.47 0.00 -0.09 0.13 12 1 0.00 -0.17 -0.42 0.00 -0.07 -0.29 0.00 -0.24 -0.40 19 20 21 A1 B2 B2 Frequencies -- 1207.6097 1322.0986 1348.9665 Red. masses -- 1.1184 3.8262 1.4843 Frc consts -- 0.9610 3.9404 1.5914 IR Inten -- 0.0000 0.0631 1.0239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.04 0.00 -0.12 -0.16 0.00 0.00 -0.03 2 6 0.00 -0.03 0.04 0.00 -0.11 0.12 0.00 -0.04 0.11 3 6 0.00 0.00 0.01 0.00 0.31 0.00 0.00 -0.04 0.00 4 6 0.00 0.03 0.04 0.00 -0.11 -0.12 0.00 -0.04 -0.11 5 6 0.00 0.03 -0.04 0.00 -0.12 0.16 0.00 0.00 0.03 6 6 0.00 0.00 -0.01 0.00 0.15 0.00 0.00 0.10 0.00 7 1 0.00 0.00 -0.01 0.00 -0.14 0.00 0.00 -0.33 0.00 8 1 0.00 0.25 -0.42 0.00 0.24 -0.47 0.00 -0.13 0.27 9 1 0.00 0.26 0.43 0.00 -0.18 -0.23 0.00 0.31 0.49 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.26 0.43 0.00 -0.18 0.23 0.00 0.31 -0.49 12 1 0.00 -0.25 -0.42 0.00 0.24 0.47 0.00 -0.13 -0.27 22 23 24 B2 A1 A1 Frequencies -- 1493.3140 1524.3124 1661.4458 Red. masses -- 2.2749 2.1887 5.9192 Frc consts -- 2.9889 2.9962 9.6268 IR Inten -- 8.6152 38.8377 24.4381 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.15 0.00 -0.11 -0.08 0.00 0.09 0.32 2 6 0.00 -0.06 -0.09 0.00 0.11 -0.10 0.00 0.07 -0.29 3 6 0.00 0.16 0.00 0.00 0.00 0.13 0.00 0.00 0.14 4 6 0.00 -0.06 0.09 0.00 -0.11 -0.10 0.00 -0.07 -0.29 5 6 0.00 -0.01 -0.15 0.00 0.11 -0.08 0.00 -0.09 0.32 6 6 0.00 0.15 0.00 0.00 0.00 0.09 0.00 0.00 -0.17 7 1 0.00 -0.66 0.00 0.00 0.00 0.12 0.00 0.00 -0.19 8 1 0.00 -0.29 0.29 0.00 -0.17 0.43 0.00 0.26 -0.29 9 1 0.00 -0.21 -0.12 0.00 0.19 0.44 0.00 0.24 0.22 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.21 0.12 0.00 -0.19 0.44 0.00 -0.24 0.22 12 1 0.00 -0.29 -0.29 0.00 0.17 0.43 0.00 -0.26 -0.29 25 26 27 B2 A1 B2 Frequencies -- 1668.2249 3185.7486 3194.8033 Red. masses -- 6.4615 1.0862 1.0903 Frc consts -- 10.5948 6.4948 6.5568 IR Inten -- 1.7236 0.0209 5.1687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.09 0.00 -0.04 0.02 0.00 -0.05 0.03 2 6 0.00 -0.21 0.10 0.00 0.01 0.01 0.00 0.02 0.01 3 6 0.00 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.21 -0.10 0.00 -0.01 0.01 0.00 0.02 -0.01 5 6 0.00 0.22 -0.09 0.00 0.04 0.02 0.00 -0.05 -0.03 6 6 0.00 -0.40 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 7 1 0.00 0.46 0.00 0.00 0.00 0.60 0.00 0.00 0.00 8 1 0.00 0.05 0.26 0.00 -0.47 -0.27 0.00 0.58 0.33 9 1 0.00 -0.01 0.27 0.00 0.13 -0.08 0.00 -0.20 0.11 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 -0.27 0.00 -0.13 -0.08 0.00 -0.20 -0.11 12 1 0.00 0.05 -0.26 0.00 0.47 -0.27 0.00 0.58 -0.33 28 29 30 A1 B2 A1 Frequencies -- 3206.7105 3216.4843 3218.6260 Red. masses -- 1.0948 1.0950 1.0974 Frc consts -- 6.6327 6.6747 6.6980 IR Inten -- 5.4954 1.6529 1.8071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.02 2 6 0.00 -0.03 -0.01 0.00 0.05 0.03 0.00 0.05 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 -0.01 0.00 0.05 -0.03 0.00 -0.05 0.03 5 6 0.00 -0.03 -0.01 0.00 0.02 0.01 0.00 -0.02 -0.02 6 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.02 7 1 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.26 8 1 0.00 0.28 0.16 0.00 -0.20 -0.11 0.00 0.27 0.16 9 1 0.00 -0.29 0.17 0.00 -0.57 0.34 0.00 0.52 -0.31 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.29 0.17 0.00 -0.57 -0.34 0.00 -0.52 -0.31 12 1 0.00 -0.28 0.16 0.00 -0.20 0.11 0.00 -0.27 0.16 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 35 and mass 78.91834 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 155.95746 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.472021807.880792122.35282 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. Rotational temperatures (Kelvin) 0.27543 0.04791 0.04081 Rotational constants (GHZ): 5.73896 0.99826 0.85035 Zero-point vibrational energy 239585.4 (Joules/Mol) 57.26229 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 251.93 369.64 467.12 603.32 688.94 (Kelvin) 901.45 990.19 1031.66 1108.51 1252.13 1367.66 1455.42 1464.01 1486.34 1526.81 1599.52 1599.88 1700.92 1737.48 1902.20 1940.86 2148.54 2193.14 2390.45 2400.20 4583.58 4596.60 4613.74 4627.80 4630.88 Zero-point correction= 0.091253 (Hartree/Particle) Thermal correction to Energy= 0.096893 Thermal correction to Enthalpy= 0.097838 Thermal correction to Gibbs Free Energy= 0.061093 Sum of electronic and zero-point Energies= -2805.775642 Sum of electronic and thermal Energies= -2805.770002 Sum of electronic and thermal Enthalpies= -2805.769058 Sum of electronic and thermal Free Energies= -2805.805802 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.802 21.069 77.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.043 Rotational 0.889 2.981 27.203 Vibrational 59.024 15.107 9.090 Vibration 1 0.627 1.873 2.380 Vibration 2 0.667 1.751 1.683 Vibration 3 0.709 1.626 1.287 Vibration 4 0.782 1.428 0.894 Vibration 5 0.835 1.297 0.713 Q Log10(Q) Ln(Q) Total Bot 0.792898D-28 -28.100783 -64.704443 Total V=0 0.745963D+14 13.872717 31.943112 Vib (Bot) 0.526807D-41 -41.278348 -95.046909 Vib (Bot) 1 0.114897D+01 0.060309 0.138866 Vib (Bot) 2 0.757154D+00 -0.120816 -0.278189 Vib (Bot) 3 0.577381D+00 -0.238538 -0.549253 Vib (Bot) 4 0.418956D+00 -0.377831 -0.869988 Vib (Bot) 5 0.349622D+00 -0.456401 -1.050903 Vib (V=0) 0.495623D+01 0.695152 1.600646 Vib (V=0) 1 0.175305D+01 0.243794 0.561357 Vib (V=0) 2 0.140735D+01 0.148402 0.341708 Vib (V=0) 3 0.126379D+01 0.101673 0.234112 Vib (V=0) 4 0.115232D+01 0.061574 0.141779 Vib (V=0) 5 0.111011D+01 0.045366 0.104460 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.765534D+08 7.883964 18.153499 Rotational 0.196608D+06 5.293601 12.188967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012264 0.000000000 -0.000006691 2 6 0.000025983 0.000000000 0.000028099 3 6 -0.000000201 0.000000000 -0.000118865 4 6 -0.000025887 0.000000000 0.000028187 5 6 0.000012242 0.000000000 -0.000006733 6 6 0.000000149 0.000000000 0.000088152 7 1 -0.000000010 0.000000000 -0.000005981 8 1 -0.000033426 0.000000000 -0.000026754 9 1 -0.000021449 0.000000000 -0.000009661 10 35 0.000000113 0.000000000 0.000066849 11 1 0.000021416 0.000000000 -0.000009733 12 1 0.000033335 0.000000000 -0.000026867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118865 RMS 0.000030956 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066849 RMS 0.000021522 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 --- 0.01742 0.01776 0.01907 0.02386 0.02505 Eigenvalues --- 0.02726 0.02919 0.02965 0.03102 0.10803 Eigenvalues --- 0.11240 0.11609 0.12198 0.12505 0.15351 Eigenvalues --- 0.18121 0.19251 0.19341 0.24187 0.28274 Eigenvalues --- 0.35946 0.36003 0.36200 0.36391 0.36532 Eigenvalues --- 0.43388 0.43392 0.48921 0.49106 0.53546 Angle between quadratic step and forces= 29.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016449 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.59D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62236 -0.00001 0.00000 -0.00001 -0.00001 2.62235 R2 2.62181 -0.00006 0.00000 -0.00010 -0.00010 2.62171 R3 2.04364 -0.00002 0.00000 -0.00005 -0.00005 2.04359 R4 2.61821 -0.00004 0.00000 -0.00009 -0.00009 2.61812 R5 2.04156 -0.00002 0.00000 -0.00007 -0.00007 2.04149 R6 2.61821 -0.00004 0.00000 -0.00009 -0.00009 2.61812 R7 3.58280 0.00007 0.00000 0.00039 0.00039 3.58319 R8 2.62236 -0.00001 0.00000 -0.00001 -0.00001 2.62235 R9 2.04156 -0.00002 0.00000 -0.00007 -0.00007 2.04149 R10 2.62181 -0.00006 0.00000 -0.00010 -0.00010 2.62171 R11 2.04364 -0.00002 0.00000 -0.00005 -0.00005 2.04359 R12 2.04273 0.00001 0.00000 0.00003 0.00003 2.04276 A1 2.10179 -0.00002 0.00000 -0.00012 -0.00012 2.10167 A2 2.08327 0.00005 0.00000 0.00040 0.00040 2.08367 A3 2.09813 -0.00003 0.00000 -0.00028 -0.00028 2.09785 A4 2.07646 -0.00001 0.00000 -0.00008 -0.00008 2.07638 A5 2.11079 0.00001 0.00000 0.00008 0.00008 2.11087 A6 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A7 2.11887 0.00001 0.00000 0.00017 0.00017 2.11905 A8 2.08216 -0.00001 0.00000 -0.00009 -0.00009 2.08207 A9 2.08216 -0.00001 0.00000 -0.00009 -0.00009 2.08207 A10 2.07646 -0.00001 0.00000 -0.00008 -0.00008 2.07638 A11 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A12 2.11079 0.00001 0.00000 0.00008 0.00008 2.11087 A13 2.10179 -0.00002 0.00000 -0.00012 -0.00012 2.10167 A14 2.08327 0.00005 0.00000 0.00040 0.00040 2.08367 A15 2.09813 -0.00003 0.00000 -0.00028 -0.00028 2.09785 A16 2.09101 0.00004 0.00000 0.00022 0.00022 2.09123 A17 2.09609 -0.00002 0.00000 -0.00011 -0.00011 2.09598 A18 2.09609 -0.00002 0.00000 -0.00011 -0.00011 2.09598 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 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-6.380902D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3877 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3874 -DE/DX = -0.0001 ! ! R3 R(1,12) 1.0814 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3855 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0803 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3855 -DE/DX = 0.0 ! ! R7 R(3,10) 1.8959 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3877 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0803 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3874 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.0814 -DE/DX = 0.0 ! ! R12 R(6,7) 1.081 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4234 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.3625 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.214 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9722 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.9394 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0884 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4024 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.2988 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2988 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9722 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.0884 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.9394 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4234 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.3625 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.214 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8063 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.0969 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0969 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 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(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 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(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-44\Freq\RM062X\CC-pVTZ\C6H5Br1\ZDANOVSKAIA\25-May-2 016\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq\\5. 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5,0.00002145,0.,0.00000966,-0.00000011,0.,-0.00006685,-0.00002142,0.,0 .00000973,-0.00003333,0.,0.00002687\\\@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 1 hours 7 minutes 19.9 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 18:23:28 2016.