Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124987/Gau-13288.inp" -scrdir="/scratch/webmo-13362/124987/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13289. 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 31-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ------------ Bromobenzene ------------ 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 Br 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 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 1.34214 B2 1.34214 B3 1.3426 B4 1.34327 B5 1.34327 B6 1.104 B7 1.89282 B8 1.104 B9 1.10396 B10 1.1039 B11 1.10396 A1 119.96296 A2 120.10812 A3 119.83347 A4 120.15387 A5 121.07155 A6 119.92306 A7 119.09498 A8 119.90048 A9 120.01852 A10 119.90048 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) 1.3421 estimate D2E/DX2 ! ! R2 R(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,12) 1.104 estimate D2E/DX2 ! ! R4 R(2,3) 1.3421 estimate D2E/DX2 ! ! R5 R(2,11) 1.1039 estimate D2E/DX2 ! ! R6 R(3,4) 1.3426 estimate D2E/DX2 ! ! R7 R(3,10) 1.104 estimate D2E/DX2 ! ! R8 R(4,5) 1.3433 estimate D2E/DX2 ! ! R9 R(4,9) 1.104 estimate D2E/DX2 ! ! R10 R(5,6) 1.3433 estimate D2E/DX2 ! ! R11 R(5,8) 1.8928 estimate D2E/DX2 ! ! R12 R(6,7) 1.104 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1081 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.9005 estimate D2E/DX2 ! ! A3 A(6,1,12) 119.9914 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.963 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0185 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0185 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1081 estimate D2E/DX2 ! ! A8 A(2,3,10) 119.9005 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.9914 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.8335 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.095 estimate D2E/DX2 ! ! A12 A(5,4,9) 121.0716 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1539 estimate D2E/DX2 ! ! A14 A(4,5,8) 119.9231 estimate D2E/DX2 ! ! A15 A(6,5,8) 119.9231 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8335 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.095 estimate D2E/DX2 ! ! A18 A(5,6,7) 121.0716 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 1.342141 3 6 0 1.162762 0.000000 2.012460 4 6 0 2.326322 0.000000 1.342601 5 6 0 2.324084 0.000000 -0.000671 6 6 0 1.161459 0.000000 -0.673494 7 1 0 1.141939 0.000000 -1.777319 8 35 0 3.963007 0.000000 -0.947611 9 1 0 3.272870 0.000000 1.910807 10 1 0 1.161558 0.000000 3.116419 11 1 0 -0.955826 0.000000 1.894399 12 1 0 -0.957015 0.000000 -0.550319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342141 0.000000 3 C 2.324222 1.342141 0.000000 4 C 2.685954 2.326322 1.342603 0.000000 5 C 2.324084 2.684122 2.324084 1.343274 0.000000 6 C 1.342603 2.326322 2.685954 2.328421 1.343274 7 H 2.112555 3.321906 3.789836 3.337165 2.133997 8 Br 4.074726 4.576941 4.074726 2.814926 1.892819 9 H 3.789836 3.321906 2.112555 1.103998 2.133997 10 H 3.325851 2.120679 1.103960 2.122052 3.326819 11 H 2.121875 1.103899 2.121875 3.328209 3.788021 12 H 1.103960 2.120679 3.325851 3.789914 3.326819 6 7 8 9 10 6 C 0.000000 7 H 1.103998 0.000000 8 Br 2.814926 2.940551 0.000000 9 H 3.337165 4.259477 2.940551 0.000000 10 H 3.789914 4.893778 4.936037 2.431283 0.000000 11 H 3.328209 4.228728 5.680840 4.228728 2.444718 12 H 2.122052 2.431283 4.936037 4.893778 4.234775 11 12 11 H 0.000000 12 H 2.444718 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 -1.162111 -2.127957 2 6 0 0.000000 0.000000 -2.799403 3 6 0 0.000000 1.162111 -2.127957 4 6 0 0.000000 1.164211 -0.785356 5 6 0 0.000000 0.000000 -0.115281 6 6 0 0.000000 -1.164211 -0.785356 7 1 0 0.000000 -2.129738 -0.250036 8 35 0 0.000000 0.000000 1.777538 9 1 0 0.000000 2.129738 -0.250036 10 1 0 0.000000 2.117388 -2.681288 11 1 0 0.000000 0.000000 -3.903302 12 1 0 0.000000 -2.117388 -2.681288 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0800612 1.0254809 0.8774822 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 115 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 103 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 245 basis functions, 392 primitive gaussians, 261 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 440.0702168964 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. NBasis= 245 RedAO= T EigKep= 2.88D-06 NBF= 103 26 43 73 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 103 26 43 73 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+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) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (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. SCF Done: E(RM062X) = -2805.76224913 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0011 ********************************************************************** 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) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (A2) (A2) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -485.32381 -63.31693 -57.14382 -57.14127 -57.14122 Alpha occ. eigenvalues -- -10.59662 -10.54960 -10.54956 -10.54680 -10.54665 Alpha occ. eigenvalues -- -10.54317 -9.01177 -6.83937 -6.82949 -6.82937 Alpha occ. eigenvalues -- -2.87062 -2.86707 -2.86692 -2.85816 -2.85815 Alpha occ. eigenvalues -- -1.01319 -0.91428 -0.87369 -0.82912 -0.71168 Alpha occ. eigenvalues -- -0.69256 -0.61248 -0.55733 -0.52407 -0.50645 Alpha occ. eigenvalues -- -0.48952 -0.48471 -0.41881 -0.41254 -0.38568 Alpha occ. eigenvalues -- -0.35131 -0.33230 -0.30559 Alpha virt. eigenvalues -- 0.00341 0.01146 0.01326 0.02106 0.02344 Alpha virt. eigenvalues -- 0.02872 0.04936 0.05232 0.05515 0.06239 Alpha virt. eigenvalues -- 0.07510 0.07945 0.08921 0.08948 0.11315 Alpha virt. eigenvalues -- 0.11901 0.12736 0.13784 0.14216 0.14590 Alpha virt. eigenvalues -- 0.15580 0.16712 0.16985 0.17323 0.18070 Alpha virt. eigenvalues -- 0.19794 0.20848 0.21140 0.21753 0.22001 Alpha virt. eigenvalues -- 0.22938 0.23864 0.24655 0.25702 0.25946 Alpha virt. eigenvalues -- 0.26404 0.28111 0.32547 0.34292 0.36476 Alpha virt. eigenvalues -- 0.36572 0.37081 0.39137 0.42396 0.43108 Alpha virt. eigenvalues -- 0.43318 0.44296 0.49078 0.50147 0.52674 Alpha virt. eigenvalues -- 0.54845 0.55006 0.55117 0.55522 0.55633 Alpha virt. eigenvalues -- 0.56138 0.58039 0.60170 0.61754 0.63205 Alpha virt. eigenvalues -- 0.64626 0.67007 0.67640 0.67647 0.67968 Alpha virt. eigenvalues -- 0.69006 0.69861 0.72475 0.72492 0.76534 Alpha virt. eigenvalues -- 0.79476 0.81381 0.81630 0.82748 0.84087 Alpha virt. eigenvalues -- 0.85168 0.86347 0.87422 0.88334 0.89405 Alpha virt. eigenvalues -- 0.90901 0.92678 0.94243 0.96265 1.00102 Alpha virt. eigenvalues -- 1.04470 1.07469 1.14369 1.16851 1.17174 Alpha virt. eigenvalues -- 1.22291 1.25899 1.28622 1.29193 1.32878 Alpha virt. eigenvalues -- 1.34354 1.35069 1.37438 1.37702 1.41926 Alpha virt. eigenvalues -- 1.42489 1.51231 1.51552 1.52129 1.56861 Alpha virt. eigenvalues -- 1.61575 1.61976 1.62789 1.63321 1.66228 Alpha virt. eigenvalues -- 1.68914 1.81018 1.84311 1.87874 1.88559 Alpha virt. eigenvalues -- 1.95481 1.96046 2.00025 2.01900 2.05949 Alpha virt. eigenvalues -- 2.13738 2.13948 2.17386 2.24935 2.26486 Alpha virt. eigenvalues -- 2.35999 2.39612 2.40117 2.51489 2.57301 Alpha virt. eigenvalues -- 2.69016 2.70145 2.71291 2.72530 2.75620 Alpha virt. eigenvalues -- 2.75911 2.78192 2.86809 2.87854 2.90748 Alpha virt. eigenvalues -- 2.91505 2.92036 2.97670 3.00195 3.03340 Alpha virt. eigenvalues -- 3.09965 3.10253 3.12751 3.22482 3.23235 Alpha virt. eigenvalues -- 3.23647 3.25219 3.26375 3.28120 3.31230 Alpha virt. eigenvalues -- 3.33695 3.35992 3.39738 3.43319 3.47135 Alpha virt. eigenvalues -- 3.50546 3.56649 3.60970 3.60992 3.61708 Alpha virt. eigenvalues -- 3.64584 3.64718 3.65146 3.66785 3.77649 Alpha virt. eigenvalues -- 3.79012 3.81810 3.82811 3.83441 3.92871 Alpha virt. eigenvalues -- 3.93079 3.94917 3.96009 3.97475 4.01218 Alpha virt. eigenvalues -- 4.10136 4.48866 4.55292 4.69463 4.84526 Alpha virt. eigenvalues -- 4.89717 5.43553 6.33860 6.38397 6.39251 Alpha virt. eigenvalues -- 6.54728 6.55729 7.14124 7.65463 7.77034 Alpha virt. eigenvalues -- 7.95259 23.62034 24.18081 24.19526 24.19873 Alpha virt. eigenvalues -- 24.21750 24.34847 48.53529 290.80765 290.93317 Alpha virt. eigenvalues -- 291.153281021.13868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216061 0.676218 -0.072276 -0.406553 -0.253664 0.573978 2 C 0.676218 4.941528 0.676218 -0.129330 -0.268150 -0.129330 3 C -0.072276 0.676218 5.216061 0.573978 -0.253664 -0.406553 4 C -0.406553 -0.129330 0.573978 6.564324 0.230502 -0.970029 5 C -0.253664 -0.268150 -0.253664 0.230502 6.119561 0.230502 6 C 0.573978 -0.129330 -0.406553 -0.970029 0.230502 6.564324 7 H -0.014588 0.014715 -0.007359 -0.011446 -0.025220 0.387855 8 Br 0.055776 0.023429 0.055776 0.197735 -0.428753 0.197735 9 H -0.007359 0.014715 -0.014588 0.387855 -0.025220 -0.011446 10 H 0.013536 -0.034634 0.372871 -0.022058 0.019783 -0.004813 11 H -0.028977 0.376083 -0.028977 0.016859 -0.009122 0.016859 12 H 0.372871 -0.034634 0.013536 -0.004813 0.019783 -0.022058 7 8 9 10 11 12 1 C -0.014588 0.055776 -0.007359 0.013536 -0.028977 0.372871 2 C 0.014715 0.023429 0.014715 -0.034634 0.376083 -0.034634 3 C -0.007359 0.055776 -0.014588 0.372871 -0.028977 0.013536 4 C -0.011446 0.197735 0.387855 -0.022058 0.016859 -0.004813 5 C -0.025220 -0.428753 -0.025220 0.019783 -0.009122 0.019783 6 C 0.387855 0.197735 -0.011446 -0.004813 0.016859 -0.022058 7 H 0.519821 -0.006715 0.000059 0.000056 -0.000320 -0.006293 8 Br -0.006715 35.003532 -0.006715 -0.000240 -0.000054 -0.000240 9 H 0.000059 -0.006715 0.519821 -0.006293 -0.000320 0.000056 10 H 0.000056 -0.000240 -0.006293 0.540639 -0.006514 -0.000288 11 H -0.000320 -0.000054 -0.000320 -0.006514 0.547244 -0.006514 12 H -0.006293 -0.000240 0.000056 -0.000288 -0.006514 0.540639 Mulliken charges: 1 1 C -0.125024 2 C -0.126828 3 C -0.125024 4 C -0.427024 5 C 0.643662 6 C -0.427024 7 H 0.149435 8 Br -0.091268 9 H 0.149435 10 H 0.127954 11 H 0.123750 12 H 0.127954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002930 2 C -0.003078 3 C 0.002930 4 C -0.277588 5 C 0.643662 6 C -0.277588 8 Br -0.091268 Electronic spatial extent (au): = 1185.2798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9393 Tot= 1.9393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1453 YY= -48.3835 ZZ= -49.3117 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5318 YY= 3.2300 ZZ= 2.3018 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 41.6975 XYY= 0.0000 XXY= 0.0000 XXZ= 24.1458 XZZ= 0.0000 YZZ= 0.0000 YYZ= 11.1248 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.7511 YYYY= -272.9374 ZZZZ= -993.7452 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.7884 XXZZ= -211.2855 YYZZ= -217.3931 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.400702168964D+02 E-N=-7.571616305324D+03 KE= 2.802678310247D+03 Symmetry A1 KE= 2.006429217410D+03 Symmetry A2 KE= 4.559960290165D+01 Symmetry B1 KE= 3.380531436933D+02 Symmetry B2 KE= 4.125963462416D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.053773656 0.000000000 -0.028402860 2 6 -0.057463904 0.000000000 0.033201572 3 6 -0.002249941 0.000000000 0.060772249 4 6 0.059298130 0.000000000 0.033715489 5 6 0.032905269 0.000000000 -0.019012051 6 6 0.000406497 0.000000000 -0.068211709 7 1 0.002998078 0.000000000 0.013276974 8 35 0.003697870 0.000000000 -0.002136560 9 1 -0.010005126 0.000000000 -0.009228432 10 1 0.001183737 0.000000000 -0.013072751 11 1 0.011086282 0.000000000 -0.006405447 12 1 0.011916763 0.000000000 0.005503526 ------------------------------------------------------------------- Cartesian Forces: Max 0.068211709 RMS 0.025521573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051738108 RMS 0.017271123 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 --- 0.02839 0.02841 0.02843 0.02844 0.02847 Eigenvalues --- 0.02851 0.02851 0.02853 0.02854 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18606 Eigenvalues --- 0.22000 0.22000 0.23490 0.25000 0.33244 Eigenvalues --- 0.33244 0.33248 0.33248 0.33255 0.50082 Eigenvalues --- 0.50255 0.56505 0.56605 0.56626 0.56709 RFO step: Lambda=-2.83318522D-02 EMin= 2.83912555D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03507475 RMS(Int)= 0.00017216 Iteration 2 RMS(Cart)= 0.00015700 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001038 ClnCor: largest displacement from symmetrization is 3.76D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53628 0.05174 0.00000 0.08724 0.08725 2.62353 R2 2.53715 0.05157 0.00000 0.08674 0.08674 2.62389 R3 2.08618 -0.01307 0.00000 -0.03624 -0.03624 2.04995 R4 2.53628 0.05174 0.00000 0.08724 0.08725 2.62353 R5 2.08607 -0.01280 0.00000 -0.03548 -0.03548 2.05059 R6 2.53715 0.05157 0.00000 0.08674 0.08674 2.62389 R7 2.08618 -0.01307 0.00000 -0.03624 -0.03624 2.04995 R8 2.53842 0.04725 0.00000 0.07929 0.07927 2.61770 R9 2.08625 -0.01333 0.00000 -0.03694 -0.03694 2.04931 R10 2.53842 0.04725 0.00000 0.07929 0.07927 2.61770 R11 3.57691 0.00427 0.00000 0.01992 0.01992 3.59683 R12 2.08625 -0.01333 0.00000 -0.03694 -0.03694 2.04931 A1 2.09628 0.00085 0.00000 0.00459 0.00461 2.10089 A2 2.09266 0.00079 0.00000 0.00418 0.00417 2.09683 A3 2.09424 -0.00164 0.00000 -0.00877 -0.00878 2.08547 A4 2.09375 -0.00172 0.00000 -0.00487 -0.00484 2.08891 A5 2.09472 0.00086 0.00000 0.00244 0.00242 2.09714 A6 2.09472 0.00086 0.00000 0.00244 0.00242 2.09714 A7 2.09628 0.00085 0.00000 0.00459 0.00461 2.10089 A8 2.09266 0.00079 0.00000 0.00418 0.00417 2.09683 A9 2.09424 -0.00164 0.00000 -0.00877 -0.00878 2.08547 A10 2.09149 -0.00222 0.00000 -0.00951 -0.00952 2.08196 A11 2.07860 0.00399 0.00000 0.02006 0.02006 2.09866 A12 2.11310 -0.00177 0.00000 -0.01055 -0.01054 2.10256 A13 2.09708 0.00445 0.00000 0.01471 0.01468 2.11176 A14 2.09305 -0.00223 0.00000 -0.00736 -0.00734 2.08571 A15 2.09305 -0.00223 0.00000 -0.00736 -0.00734 2.08571 A16 2.09149 -0.00222 0.00000 -0.00951 -0.00952 2.08196 A17 2.07860 0.00399 0.00000 0.02006 0.02006 2.09866 A18 2.11310 -0.00177 0.00000 -0.01055 -0.01054 2.10256 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 0.051738 0.000450 NO RMS Force 0.017271 0.000300 NO Maximum Displacement 0.088125 0.001800 NO RMS Displacement 0.035018 0.001200 NO Predicted change in Energy=-1.489754D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042482 0.000000 -0.019681 2 6 0 -0.045844 0.000000 1.368628 3 6 0 1.158595 0.000000 2.059094 4 6 0 2.363443 0.000000 1.368964 5 6 0 2.350968 0.000000 -0.016204 6 6 0 1.157160 0.000000 -0.718821 7 1 0 1.157375 0.000000 -1.803270 8 35 0 3.999018 0.000000 -0.968417 9 1 0 3.303061 0.000000 1.910395 10 1 0 1.164567 0.000000 3.143863 11 1 0 -0.985413 0.000000 1.911494 12 1 0 -0.979288 0.000000 -0.566632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388313 0.000000 3 C 2.400810 1.388313 0.000000 4 C 2.777915 2.409287 1.388503 0.000000 5 C 2.393453 2.768116 2.393453 1.385225 0.000000 6 C 1.388503 2.409287 2.777915 2.411217 1.385225 7 H 2.149616 3.392444 3.862364 3.393769 2.149015 8 Br 4.151365 4.671476 4.151365 2.852798 1.903360 9 H 3.862364 3.392444 2.149616 1.084448 2.149015 10 H 3.385997 2.148616 1.084786 2.141861 3.375437 11 H 2.149082 1.085124 2.149082 3.392518 3.853240 12 H 1.084786 2.148616 3.385997 3.862691 3.375437 6 7 8 9 10 6 C 0.000000 7 H 1.084448 0.000000 8 Br 2.852798 2.961742 0.000000 9 H 3.393769 4.288971 2.961742 0.000000 10 H 3.862691 4.947138 4.994493 2.468725 0.000000 11 H 3.392518 4.288474 5.756600 4.288474 2.478134 12 H 2.141861 2.468725 4.994493 4.947138 4.285310 11 12 11 H 0.000000 12 H 2.478134 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 -1.200405 -2.171010 2 6 0 0.000000 0.000000 -2.868464 3 6 0 0.000000 1.200405 -2.171010 4 6 0 0.000000 1.205609 -0.782517 5 6 0 0.000000 0.000000 -0.100347 6 6 0 0.000000 -1.205609 -0.782517 7 1 0 0.000000 -2.144485 -0.239803 8 35 0 0.000000 0.000000 1.803013 9 1 0 0.000000 2.144485 -0.239803 10 1 0 0.000000 2.142655 -2.708527 11 1 0 0.000000 0.000000 -3.953588 12 1 0 0.000000 -2.142655 -2.708527 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7435604 0.9917264 0.8457012 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 115 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 103 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 245 basis functions, 392 primitive gaussians, 261 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 431.7811736134 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. NBasis= 245 RedAO= T EigKep= 4.03D-06 NBF= 103 26 43 73 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 103 26 43 73 Initial guess from the checkpoint file: "/scratch/webmo-13362/124987/Gau-13289.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) (A1) (A2) (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) (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) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (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= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+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. SCF Done: E(RM062X) = -2805.77617708 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001118465 0.000000000 0.000516122 2 6 -0.001502963 0.000000000 0.000868384 3 6 -0.001005747 0.000000000 0.000711209 4 6 0.003251771 0.000000000 0.002499008 5 6 -0.000709884 0.000000000 0.000410157 6 6 -0.000540947 0.000000000 -0.004065271 7 1 0.000971724 0.000000000 0.001870267 8 35 -0.001669366 0.000000000 0.000964528 9 1 -0.001134986 0.000000000 -0.001775938 10 1 0.000306427 0.000000000 -0.001511185 11 1 0.001690183 0.000000000 -0.000976556 12 1 0.001462255 0.000000000 0.000489273 ------------------------------------------------------------------- Cartesian Forces: Max 0.004065271 RMS 0.001307297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001952019 RMS 0.000789819 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= -1.39D-02 DEPred=-1.49D-02 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8181D-01 Trust test= 9.35D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02839 0.02841 0.02843 0.02844 0.02847 Eigenvalues --- 0.02851 0.02851 0.02853 0.02854 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18660 Eigenvalues --- 0.21997 0.22000 0.23386 0.25000 0.32844 Eigenvalues --- 0.33244 0.33247 0.33248 0.33255 0.50447 Eigenvalues --- 0.50547 0.56504 0.56617 0.56709 0.59865 RFO step: Lambda=-1.34650297D-04 EMin= 2.83912555D-02 Quartic linear search produced a step of 0.01650. Iteration 1 RMS(Cart)= 0.00422523 RMS(Int)= 0.00001390 Iteration 2 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 ClnCor: largest displacement from symmetrization is 5.08D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62353 0.00014 0.00144 -0.00080 0.00064 2.62417 R2 2.62389 0.00010 0.00143 -0.00084 0.00059 2.62448 R3 2.04995 -0.00151 -0.00060 -0.00420 -0.00480 2.04515 R4 2.62353 0.00014 0.00144 -0.00080 0.00064 2.62417 R5 2.05059 -0.00195 -0.00059 -0.00556 -0.00615 2.04444 R6 2.62389 0.00010 0.00143 -0.00084 0.00059 2.62448 R7 2.04995 -0.00151 -0.00060 -0.00420 -0.00480 2.04515 R8 2.61770 -0.00031 0.00131 -0.00148 -0.00017 2.61753 R9 2.04931 -0.00187 -0.00061 -0.00530 -0.00591 2.04340 R10 2.61770 -0.00031 0.00131 -0.00148 -0.00017 2.61753 R11 3.59683 -0.00193 0.00033 -0.01073 -0.01040 3.58643 R12 2.04931 -0.00187 -0.00061 -0.00530 -0.00591 2.04340 A1 2.10089 0.00012 0.00008 0.00066 0.00073 2.10162 A2 2.09683 0.00026 0.00007 0.00165 0.00172 2.09856 A3 2.08547 -0.00038 -0.00014 -0.00231 -0.00246 2.08301 A4 2.08891 0.00026 -0.00008 0.00138 0.00129 2.09020 A5 2.09714 -0.00013 0.00004 -0.00069 -0.00065 2.09649 A6 2.09714 -0.00013 0.00004 -0.00069 -0.00065 2.09649 A7 2.10089 0.00012 0.00008 0.00066 0.00073 2.10162 A8 2.09683 0.00026 0.00007 0.00165 0.00172 2.09856 A9 2.08547 -0.00038 -0.00014 -0.00231 -0.00246 2.08301 A10 2.08196 -0.00121 -0.00016 -0.00525 -0.00541 2.07656 A11 2.09866 0.00160 0.00033 0.00880 0.00913 2.10779 A12 2.10256 -0.00039 -0.00017 -0.00354 -0.00372 2.09884 A13 2.11176 0.00191 0.00024 0.00781 0.00806 2.11982 A14 2.08571 -0.00095 -0.00012 -0.00391 -0.00403 2.08168 A15 2.08571 -0.00095 -0.00012 -0.00391 -0.00403 2.08168 A16 2.08196 -0.00121 -0.00016 -0.00525 -0.00541 2.07656 A17 2.09866 0.00160 0.00033 0.00880 0.00913 2.10779 A18 2.10256 -0.00039 -0.00017 -0.00354 -0.00372 2.09884 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 0.001952 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.017473 0.001800 NO RMS Displacement 0.004224 0.001200 NO Predicted change in Energy=-6.965703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043349 0.000000 -0.020038 2 6 0 -0.045813 0.000000 1.368611 3 6 0 1.158472 0.000000 2.060024 4 6 0 2.364543 0.000000 1.371402 5 6 0 2.346488 0.000000 -0.013616 6 6 0 1.155597 0.000000 -0.720992 7 1 0 1.164187 0.000000 -1.802280 8 35 0 3.989772 0.000000 -0.963075 9 1 0 3.305606 0.000000 1.903999 10 1 0 1.165594 0.000000 3.142245 11 1 0 -0.982565 0.000000 1.909849 12 1 0 -0.977373 0.000000 -0.566714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388651 0.000000 3 C 2.402297 1.388651 0.000000 4 C 2.781017 2.410358 1.388815 0.000000 5 C 2.389847 2.762907 2.389847 1.385137 0.000000 6 C 1.388815 2.410358 2.781017 2.416540 1.385137 7 H 2.152796 3.393913 3.862308 3.393098 2.144098 8 Br 4.141906 4.660762 4.141906 2.844495 1.897855 9 H 3.862308 3.393913 2.152796 1.081322 2.144098 10 H 3.385496 2.147856 1.082245 2.138542 3.369566 11 H 2.146297 1.081870 2.146297 3.390142 3.844778 12 H 1.082245 2.147856 3.385496 3.863250 3.369566 6 7 8 9 10 6 C 0.000000 7 H 1.081322 0.000000 8 Br 2.844495 2.947575 0.000000 9 H 3.393098 4.280441 2.947575 0.000000 10 H 3.863250 4.944525 4.982934 2.472429 0.000000 11 H 3.390142 4.288175 5.742633 4.288175 2.476568 12 H 2.138542 2.472429 4.982934 4.944525 4.283536 11 12 11 H 0.000000 12 H 2.476568 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 -1.201149 -2.166356 2 6 0 0.000000 0.000000 -2.863202 3 6 0 0.000000 1.201149 -2.166356 4 6 0 0.000000 1.208270 -0.777559 5 6 0 0.000000 0.000000 -0.100295 6 6 0 0.000000 -1.208270 -0.777559 7 1 0 0.000000 -2.140221 -0.229174 8 35 0 0.000000 0.000000 1.797560 9 1 0 0.000000 2.140221 -0.229174 10 1 0 0.000000 2.141768 -2.701603 11 1 0 0.000000 0.000000 -3.945073 12 1 0 0.000000 -2.141768 -2.701603 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7336196 0.9970177 0.8493282 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 115 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 103 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 245 basis functions, 392 primitive gaussians, 261 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.4787303801 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. NBasis= 245 RedAO= T EigKep= 4.09D-06 NBF= 103 26 43 73 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 103 26 43 73 Initial guess from the checkpoint file: "/scratch/webmo-13362/124987/Gau-13289.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) (A1) (A2) (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) (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) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (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) = -2805.77624482 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337566 0.000000000 0.000518397 2 6 0.000511117 0.000000000 -0.000295314 3 6 -0.000280519 0.000000000 -0.000551358 4 6 -0.000213581 0.000000000 0.000385341 5 6 -0.000630533 0.000000000 0.000364310 6 6 -0.000440511 0.000000000 -0.000007419 7 1 0.000259137 0.000000000 -0.000136094 8 35 0.000707816 0.000000000 -0.000408963 9 1 0.000247328 0.000000000 -0.000156532 10 1 -0.000047407 0.000000000 0.000264157 11 1 -0.000197885 0.000000000 0.000114334 12 1 -0.000252529 0.000000000 -0.000090859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707816 RMS 0.000291938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817468 RMS 0.000163895 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= -6.77D-05 DEPred=-6.97D-05 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 8.4853D-01 7.5609D-02 Trust test= 9.73D-01 RLast= 2.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.02839 0.02841 0.02843 0.02844 0.02848 Eigenvalues --- 0.02851 0.02851 0.02853 0.02854 0.14078 Eigenvalues --- 0.16000 0.16000 0.16000 0.16045 0.20153 Eigenvalues --- 0.22000 0.22022 0.23168 0.25000 0.33154 Eigenvalues --- 0.33244 0.33248 0.33254 0.35343 0.50475 Eigenvalues --- 0.51084 0.56504 0.56600 0.56709 0.59877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.92271859D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96185 0.03815 Iteration 1 RMS(Cart)= 0.00079250 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.48D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62417 -0.00030 -0.00002 -0.00050 -0.00053 2.62364 R2 2.62448 -0.00004 -0.00002 -0.00002 -0.00004 2.62444 R3 2.04515 0.00026 0.00018 0.00038 0.00057 2.04571 R4 2.62417 -0.00030 -0.00002 -0.00050 -0.00053 2.62364 R5 2.04444 0.00023 0.00023 0.00018 0.00041 2.04485 R6 2.62448 -0.00004 -0.00002 -0.00002 -0.00004 2.62444 R7 2.04515 0.00026 0.00018 0.00038 0.00057 2.04571 R8 2.61753 0.00006 0.00001 0.00014 0.00014 2.61767 R9 2.04340 0.00014 0.00023 -0.00007 0.00016 2.04356 R10 2.61753 0.00006 0.00001 0.00014 0.00014 2.61767 R11 3.58643 0.00082 0.00040 0.00341 0.00380 3.59023 R12 2.04340 0.00014 0.00023 -0.00007 0.00016 2.04356 A1 2.10162 0.00003 -0.00003 0.00011 0.00008 2.10170 A2 2.09856 -0.00007 -0.00007 -0.00019 -0.00026 2.09830 A3 2.08301 0.00003 0.00009 0.00008 0.00018 2.08318 A4 2.09020 0.00013 -0.00005 0.00045 0.00040 2.09060 A5 2.09649 -0.00006 0.00002 -0.00022 -0.00020 2.09629 A6 2.09649 -0.00006 0.00002 -0.00022 -0.00020 2.09629 A7 2.10162 0.00003 -0.00003 0.00011 0.00008 2.10170 A8 2.09856 -0.00007 -0.00007 -0.00019 -0.00026 2.09830 A9 2.08301 0.00003 0.00009 0.00008 0.00018 2.08318 A10 2.07656 -0.00011 0.00021 -0.00081 -0.00061 2.07595 A11 2.10779 0.00032 -0.00035 0.00249 0.00215 2.10994 A12 2.09884 -0.00021 0.00014 -0.00168 -0.00154 2.09730 A13 2.11982 0.00003 -0.00031 0.00096 0.00065 2.12047 A14 2.08168 -0.00002 0.00015 -0.00048 -0.00032 2.08136 A15 2.08168 -0.00002 0.00015 -0.00048 -0.00032 2.08136 A16 2.07656 -0.00011 0.00021 -0.00081 -0.00061 2.07595 A17 2.10779 0.00032 -0.00035 0.00249 0.00215 2.10994 A18 2.09884 -0.00021 0.00014 -0.00168 -0.00154 2.09730 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 0.000817 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.002943 0.001800 NO RMS Displacement 0.000793 0.001200 YES Predicted change in Energy=-3.101245D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043593 0.000000 -0.019778 2 6 0 -0.045780 0.000000 1.368592 3 6 0 1.158124 0.000000 2.060104 4 6 0 2.364369 0.000000 1.371834 5 6 0 2.345864 0.000000 -0.013255 6 6 0 1.155136 0.000000 -0.721057 7 1 0 1.165744 0.000000 -1.802411 8 35 0 3.990889 0.000000 -0.963720 9 1 0 3.306497 0.000000 1.902715 10 1 0 1.164754 0.000000 3.142629 11 1 0 -0.982721 0.000000 1.909939 12 1 0 -0.978125 0.000000 -0.566178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388371 0.000000 3 C 2.402089 1.388371 0.000000 4 C 2.781162 2.410152 1.388792 0.000000 5 C 2.389465 2.762148 2.389465 1.385213 0.000000 6 C 1.388792 2.410152 2.781162 2.417113 1.385213 7 H 2.154131 3.394562 3.862523 3.393012 2.143306 8 Br 4.143437 4.662015 4.143437 2.846117 1.899867 9 H 3.862523 3.394562 2.154131 1.081407 2.143306 10 H 3.385398 2.147697 1.082545 2.138876 3.369662 11 H 2.146105 1.082088 2.146105 3.390070 3.844236 12 H 1.082545 2.147697 3.385398 3.863698 3.369662 6 7 8 9 10 6 C 0.000000 7 H 1.081407 0.000000 8 Br 2.846117 2.947006 0.000000 9 H 3.393012 4.279110 2.947006 0.000000 10 H 3.863698 4.945040 4.984892 2.474763 0.000000 11 H 3.390070 4.289225 5.744103 4.289225 2.476121 12 H 2.138876 2.474763 4.984892 4.945040 4.283361 11 12 11 H 0.000000 12 H 2.476121 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 -1.201044 -2.167136 2 6 0 0.000000 0.000000 -2.863604 3 6 0 0.000000 1.201044 -2.167136 4 6 0 0.000000 1.208556 -0.778364 5 6 0 0.000000 0.000000 -0.101456 6 6 0 0.000000 -1.208556 -0.778364 7 1 0 0.000000 -2.139555 -0.228199 8 35 0 0.000000 0.000000 1.798411 9 1 0 0.000000 2.139555 -0.228199 10 1 0 0.000000 2.141681 -2.702961 11 1 0 0.000000 0.000000 -3.945692 12 1 0 0.000000 -2.141681 -2.702961 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7333527 0.9962334 0.8487531 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 115 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 103 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 245 basis functions, 392 primitive gaussians, 261 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.3488305870 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. NBasis= 245 RedAO= T EigKep= 4.09D-06 NBF= 103 26 43 73 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 103 26 43 73 Initial guess from the checkpoint file: "/scratch/webmo-13362/124987/Gau-13289.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) (A1) (A2) (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) (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) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (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) = -2805.77624843 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091568 0.000000000 0.000079237 2 6 0.000180613 0.000000000 -0.000104355 3 6 -0.000022915 0.000000000 -0.000118904 4 6 -0.000044600 0.000000000 0.000045076 5 6 -0.000162999 0.000000000 0.000094178 6 6 -0.000061327 0.000000000 0.000016127 7 1 0.000043173 0.000000000 -0.000070530 8 35 0.000059150 0.000000000 -0.000034176 9 1 0.000082666 0.000000000 -0.000002178 10 1 -0.000024115 0.000000000 0.000065610 11 1 -0.000072330 0.000000000 0.000041791 12 1 -0.000068885 0.000000000 -0.000011876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180613 RMS 0.000064853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083535 RMS 0.000038604 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= -3.61D-06 DEPred=-3.10D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-03 DXNew= 8.4853D-01 1.6891D-02 Trust test= 1.16D+00 RLast= 5.63D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02839 0.02841 0.02843 0.02844 0.02848 Eigenvalues --- 0.02851 0.02851 0.02853 0.02854 0.12371 Eigenvalues --- 0.16000 0.16000 0.16000 0.16028 0.19189 Eigenvalues --- 0.22000 0.22033 0.24226 0.25000 0.33244 Eigenvalues --- 0.33248 0.33248 0.33292 0.33825 0.50477 Eigenvalues --- 0.50720 0.56504 0.56701 0.56709 0.59918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.72825428D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20711 -0.19832 -0.00878 Iteration 1 RMS(Cart)= 0.00026088 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.94D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62364 -0.00006 -0.00010 -0.00004 -0.00014 2.62350 R2 2.62444 -0.00005 0.00000 -0.00008 -0.00009 2.62435 R3 2.04571 0.00007 0.00008 0.00013 0.00021 2.04592 R4 2.62364 -0.00006 -0.00010 -0.00004 -0.00014 2.62350 R5 2.04485 0.00008 0.00003 0.00023 0.00026 2.04511 R6 2.62444 -0.00005 0.00000 -0.00008 -0.00009 2.62435 R7 2.04571 0.00007 0.00008 0.00013 0.00021 2.04592 R8 2.61767 -0.00001 0.00003 -0.00002 0.00000 2.61768 R9 2.04356 0.00007 -0.00002 0.00023 0.00021 2.04377 R10 2.61767 -0.00001 0.00003 -0.00002 0.00000 2.61768 R11 3.59023 0.00007 0.00070 -0.00022 0.00048 3.59071 R12 2.04356 0.00007 -0.00002 0.00023 0.00021 2.04377 A1 2.10170 -0.00001 0.00002 -0.00010 -0.00008 2.10162 A2 2.09830 -0.00002 -0.00004 -0.00010 -0.00014 2.09816 A3 2.08318 0.00003 0.00001 0.00020 0.00022 2.08340 A4 2.09060 0.00007 0.00009 0.00025 0.00034 2.09094 A5 2.09629 -0.00003 -0.00005 -0.00012 -0.00017 2.09612 A6 2.09629 -0.00003 -0.00005 -0.00012 -0.00017 2.09612 A7 2.10170 -0.00001 0.00002 -0.00010 -0.00008 2.10162 A8 2.09830 -0.00002 -0.00004 -0.00010 -0.00014 2.09816 A9 2.08318 0.00003 0.00001 0.00020 0.00022 2.08340 A10 2.07595 -0.00006 -0.00017 -0.00018 -0.00036 2.07559 A11 2.10994 0.00007 0.00052 0.00009 0.00062 2.11056 A12 2.09730 -0.00001 -0.00035 0.00009 -0.00026 2.09704 A13 2.12047 0.00008 0.00021 0.00032 0.00053 2.12100 A14 2.08136 -0.00004 -0.00010 -0.00016 -0.00026 2.08109 A15 2.08136 -0.00004 -0.00010 -0.00016 -0.00026 2.08109 A16 2.07595 -0.00006 -0.00017 -0.00018 -0.00036 2.07559 A17 2.10994 0.00007 0.00052 0.00009 0.00062 2.11056 A18 2.09730 -0.00001 -0.00035 0.00009 -0.00026 2.09704 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 0.000084 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.981152D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3888 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0825 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3884 -DE/DX = -0.0001 ! ! R5 R(2,11) 1.0821 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3888 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0825 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3852 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0814 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3852 -DE/DX = 0.0 ! ! R11 R(5,8) 1.8999 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0814 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.4187 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.2236 -DE/DX = 0.0 ! ! A3 A(6,1,12) 119.3577 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7824 -DE/DX = 0.0001 ! ! A5 A(1,2,11) 120.1088 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.1088 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4187 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.2236 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.3577 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9431 -DE/DX = -0.0001 ! ! A11 A(3,4,9) 120.8905 -DE/DX = 0.0001 ! ! A12 A(5,4,9) 120.1664 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4939 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 119.2531 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.2531 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.9431 -DE/DX = -0.0001 ! ! A17 A(1,6,7) 120.8905 -DE/DX = 0.0001 ! ! A18 A(5,6,7) 120.1664 -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 -0.043593 0.000000 -0.019778 2 6 0 -0.045780 0.000000 1.368592 3 6 0 1.158124 0.000000 2.060104 4 6 0 2.364369 0.000000 1.371834 5 6 0 2.345864 0.000000 -0.013255 6 6 0 1.155136 0.000000 -0.721057 7 1 0 1.165744 0.000000 -1.802411 8 35 0 3.990889 0.000000 -0.963720 9 1 0 3.306497 0.000000 1.902715 10 1 0 1.164754 0.000000 3.142629 11 1 0 -0.982721 0.000000 1.909939 12 1 0 -0.978125 0.000000 -0.566178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388371 0.000000 3 C 2.402089 1.388371 0.000000 4 C 2.781162 2.410152 1.388792 0.000000 5 C 2.389465 2.762148 2.389465 1.385213 0.000000 6 C 1.388792 2.410152 2.781162 2.417113 1.385213 7 H 2.154131 3.394562 3.862523 3.393012 2.143306 8 Br 4.143437 4.662015 4.143437 2.846117 1.899867 9 H 3.862523 3.394562 2.154131 1.081407 2.143306 10 H 3.385398 2.147697 1.082545 2.138876 3.369662 11 H 2.146105 1.082088 2.146105 3.390070 3.844236 12 H 1.082545 2.147697 3.385398 3.863698 3.369662 6 7 8 9 10 6 C 0.000000 7 H 1.081407 0.000000 8 Br 2.846117 2.947006 0.000000 9 H 3.393012 4.279110 2.947006 0.000000 10 H 3.863698 4.945040 4.984892 2.474763 0.000000 11 H 3.390070 4.289225 5.744103 4.289225 2.476121 12 H 2.138876 2.474763 4.984892 4.945040 4.283361 11 12 11 H 0.000000 12 H 2.476121 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 -1.201044 -2.167136 2 6 0 0.000000 0.000000 -2.863604 3 6 0 0.000000 1.201044 -2.167136 4 6 0 0.000000 1.208556 -0.778364 5 6 0 0.000000 0.000000 -0.101456 6 6 0 0.000000 -1.208556 -0.778364 7 1 0 0.000000 -2.139555 -0.228199 8 35 0 0.000000 0.000000 1.798411 9 1 0 0.000000 2.139555 -0.228199 10 1 0 0.000000 2.141681 -2.702961 11 1 0 0.000000 0.000000 -3.945692 12 1 0 0.000000 -2.141681 -2.702961 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7333527 0.9962334 0.8487531 ********************************************************************** 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) (A1) (A2) (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) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -485.32504 -63.31809 -57.14500 -57.14243 -57.14238 Alpha occ. eigenvalues -- -10.60735 -10.55983 -10.55980 -10.55809 -10.55799 Alpha occ. eigenvalues -- -10.55459 -9.01290 -6.84052 -6.83059 -6.83049 Alpha occ. eigenvalues -- -2.87175 -2.86820 -2.86807 -2.85926 -2.85925 Alpha occ. eigenvalues -- -0.98978 -0.90673 -0.86364 -0.82279 -0.70984 Alpha occ. eigenvalues -- -0.68766 -0.60723 -0.54252 -0.53933 -0.50773 Alpha occ. eigenvalues -- -0.48926 -0.46832 -0.42579 -0.41544 -0.38150 Alpha occ. eigenvalues -- -0.35165 -0.32500 -0.30127 Alpha virt. eigenvalues -- 0.00329 0.00329 0.00495 0.02032 0.02382 Alpha virt. eigenvalues -- 0.02888 0.04862 0.05228 0.05362 0.06418 Alpha virt. eigenvalues -- 0.07442 0.08058 0.08697 0.09077 0.11335 Alpha virt. eigenvalues -- 0.11927 0.12628 0.13610 0.14087 0.14194 Alpha virt. eigenvalues -- 0.15603 0.16406 0.17031 0.17117 0.17855 Alpha virt. eigenvalues -- 0.20104 0.20887 0.21107 0.21185 0.22032 Alpha virt. eigenvalues -- 0.22118 0.23671 0.24620 0.25565 0.25950 Alpha virt. eigenvalues -- 0.26149 0.27686 0.31584 0.32986 0.34479 Alpha virt. eigenvalues -- 0.34720 0.36943 0.38898 0.41888 0.42340 Alpha virt. eigenvalues -- 0.43084 0.44285 0.48488 0.50072 0.53302 Alpha virt. eigenvalues -- 0.53598 0.54177 0.54785 0.54867 0.55520 Alpha virt. eigenvalues -- 0.56152 0.58215 0.60422 0.61117 0.62049 Alpha virt. eigenvalues -- 0.63300 0.65933 0.67153 0.67304 0.67441 Alpha virt. eigenvalues -- 0.68184 0.68412 0.72171 0.72520 0.74686 Alpha virt. eigenvalues -- 0.79108 0.79473 0.80582 0.81641 0.83627 Alpha virt. eigenvalues -- 0.84103 0.84133 0.85775 0.86051 0.86510 Alpha virt. eigenvalues -- 0.88183 0.91598 0.92552 0.94382 0.99464 Alpha virt. eigenvalues -- 1.03796 1.07041 1.14417 1.15151 1.15647 Alpha virt. eigenvalues -- 1.23010 1.24811 1.25800 1.26168 1.31406 Alpha virt. eigenvalues -- 1.32531 1.33206 1.35301 1.35377 1.37477 Alpha virt. eigenvalues -- 1.38035 1.50221 1.52310 1.52591 1.54042 Alpha virt. eigenvalues -- 1.58476 1.58953 1.59507 1.59786 1.63119 Alpha virt. eigenvalues -- 1.69731 1.80689 1.82858 1.87610 1.88415 Alpha virt. eigenvalues -- 1.95174 1.95416 1.98802 2.01666 2.05623 Alpha virt. eigenvalues -- 2.12622 2.14768 2.19183 2.24725 2.24759 Alpha virt. eigenvalues -- 2.34424 2.37900 2.38986 2.48973 2.58340 Alpha virt. eigenvalues -- 2.66608 2.67455 2.68834 2.73130 2.75835 Alpha virt. eigenvalues -- 2.76658 2.77721 2.85133 2.85921 2.89252 Alpha virt. eigenvalues -- 2.89615 2.90315 2.98311 3.01776 3.04774 Alpha virt. eigenvalues -- 3.09525 3.12732 3.14425 3.17174 3.22522 Alpha virt. eigenvalues -- 3.22913 3.26132 3.27820 3.28749 3.29772 Alpha virt. eigenvalues -- 3.33848 3.36092 3.37916 3.41287 3.45386 Alpha virt. eigenvalues -- 3.45838 3.52419 3.56842 3.57083 3.58955 Alpha virt. eigenvalues -- 3.59061 3.59085 3.62089 3.63727 3.73030 Alpha virt. eigenvalues -- 3.75587 3.77308 3.81312 3.83295 3.88040 Alpha virt. eigenvalues -- 3.89231 3.91761 3.92603 3.95493 3.97602 Alpha virt. eigenvalues -- 4.03171 4.41789 4.49880 4.61241 4.75762 Alpha virt. eigenvalues -- 4.81152 5.26188 6.33696 6.38133 6.38710 Alpha virt. eigenvalues -- 6.54244 6.54562 7.11879 7.65232 7.76309 Alpha virt. eigenvalues -- 7.93588 23.67084 24.06508 24.07031 24.11269 Alpha virt. eigenvalues -- 24.12992 24.19580 48.52209 290.80486 290.92516 Alpha virt. eigenvalues -- 291.135881021.12238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086336 0.634257 -0.058149 -0.310702 -0.179110 0.535419 2 C 0.634257 4.908350 0.634257 -0.066573 -0.232344 -0.066573 3 C -0.058149 0.634257 5.086336 0.535419 -0.179110 -0.310702 4 C -0.310702 -0.066573 0.535419 6.206235 0.259027 -0.713611 5 C -0.179110 -0.232344 -0.179110 0.259027 5.799585 0.259027 6 C 0.535419 -0.066573 -0.310702 -0.713611 0.259027 6.206235 7 H -0.008849 0.008699 -0.001564 -0.015992 -0.022279 0.387022 8 Br 0.042347 0.021109 0.042347 0.176136 -0.357650 0.176136 9 H -0.001564 0.008699 -0.008849 0.387022 -0.022279 -0.015992 10 H 0.011837 -0.032871 0.376056 -0.023692 0.014907 -0.002330 11 H -0.027835 0.380698 -0.027835 0.011245 -0.003522 0.011245 12 H 0.376056 -0.032871 0.011837 -0.002330 0.014907 -0.023692 7 8 9 10 11 12 1 C -0.008849 0.042347 -0.001564 0.011837 -0.027835 0.376056 2 C 0.008699 0.021109 0.008699 -0.032871 0.380698 -0.032871 3 C -0.001564 0.042347 -0.008849 0.376056 -0.027835 0.011837 4 C -0.015992 0.176136 0.387022 -0.023692 0.011245 -0.002330 5 C -0.022279 -0.357650 -0.022279 0.014907 -0.003522 0.014907 6 C 0.387022 0.176136 -0.015992 -0.002330 0.011245 -0.023692 7 H 0.510936 -0.005677 0.000036 0.000044 -0.000267 -0.004164 8 Br -0.005677 35.002245 -0.005677 -0.000092 -0.000069 -0.000092 9 H 0.000036 -0.005677 0.510936 -0.004164 -0.000267 0.000044 10 H 0.000044 -0.000092 -0.004164 0.535073 -0.004534 -0.000265 11 H -0.000267 -0.000069 -0.000267 -0.004534 0.538327 -0.004534 12 H -0.004164 -0.000092 0.000044 -0.000265 -0.004534 0.535073 Mulliken charges: 1 1 C -0.100043 2 C -0.164836 3 C -0.100043 4 C -0.442186 5 C 0.648841 6 C -0.442186 7 H 0.152054 8 Br -0.091063 9 H 0.152054 10 H 0.130030 11 H 0.127349 12 H 0.130030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029987 2 C -0.037487 3 C 0.029987 4 C -0.290132 5 C 0.648841 6 C -0.290132 8 Br -0.091063 Electronic spatial extent (au): = 1220.6055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9160 Tot= 1.9160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7700 YY= -48.1444 ZZ= -49.0483 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1158 YY= 3.5098 ZZ= 2.6059 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 41.0425 XYY= 0.0000 XXY= 0.0000 XXZ= 25.3855 XZZ= 0.0000 YZZ= 0.0000 YYZ= 11.1452 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.5456 YYYY= -283.1608 ZZZZ= -1015.7974 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.7223 XXZZ= -218.8845 YYZZ= -223.2052 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.323488305870D+02 E-N=-7.555639824650D+03 KE= 2.802066872143D+03 Symmetry A1 KE= 2.006213939188D+03 Symmetry A2 KE= 4.555895872799D+01 Symmetry B1 KE= 3.379917085858D+02 Symmetry B2 KE= 4.123022656407D+02 B after Tr= -0.018536 0.000000 0.010710 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,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 Br,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,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=1.38837132 B2=1.38837132 B3=1.38879231 B4=1.38521258 B5=1.38521258 B6=1.0814067 B7=1.89986675 B8=1.0814067 B9=1.08254526 B10=1.08208804 B11=1.08254526 A1=119.78240308 A2=120.41871004 A3=118.94314025 A4=121.49389634 A5=120.16637251 A6=119.25305183 A7=120.89048724 A8=120.22361303 A9=120.10879846 A10=120.22361303 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. 1\1\GINC-COMPUTE-0-15\FOpt\RM062X\6-311+G(2d,p)\C6H5Br1\ZDANOVSKAIA\31 -May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Bromob enzene\\0,1\C,-0.043592869,-0.000000001,-0.0197776142\C,-0.0457804474, -0.000000001,1.3685919776\C,1.1581239883,-0.0000000007,2.0601041023\C, 2.3643693501,-0.0000000004,1.3718336594\C,2.345863527,-0.0000000004,-0 .0132552967\C,1.1551363778,-0.0000000007,-0.7210566374\H,1.1657444934, -0.0000000006,-1.8024113087\Br,3.9908892479,0.0000000001,-0.9637204717 \H,3.3064974326,-0.0000000001,1.9027151279\H,1.1647544523,-0.000000000 7,3.1426290535\H,-0.9827212392,-0.0000000013,1.9099388893\H,-0.9781251 852,-0.0000000012,-0.5661781844\\Version=EM64L-G09RevD.01\State=1-A1\H F=-2805.7762484\RMSD=2.318e-09\RMSF=6.485e-05\Dipole=-0.6527,0.,0.3771 179\Quadrupole=2.1056463,-4.5469294,2.4412831,0.,0.2911045,0.\PG=C02V [C2(H1C1C1Br1),SGV(C4H4)]\\@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 13 minutes 11.5 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 16:48:02 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-13362/124987/Gau-13289.chk" ------------ Bromobenzene ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.043592869,-0.0000000008,-0.0197776142 C,0,-0.0457804474,-0.0000000009,1.3685919776 C,0,1.1581239883,-0.0000000006,2.0601041023 C,0,2.3643693501,-0.0000000002,1.3718336594 C,0,2.345863527,-0.0000000002,-0.0132552968 C,0,1.1551363778,-0.0000000005,-0.7210566374 H,0,1.1657444934,-0.0000000005,-1.8024113087 Br,0,3.9908892479,0.0000000002,-0.9637204717 H,0,3.3064974326,0.,1.9027151279 H,0,1.1647544523,-0.0000000006,3.1426290535 H,0,-0.9827212392,-0.0000000011,1.9099388892 H,0,-0.9781251852,-0.0000000011,-0.5661781845 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3888 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0825 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0821 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3888 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0825 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3852 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3852 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.8999 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4187 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.2236 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 119.3577 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7824 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.1088 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.1088 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4187 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.2236 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.3577 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.9431 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.8905 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.1664 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4939 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.2531 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.2531 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.9431 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.8905 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.1664 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 -0.043593 0.000000 -0.019778 2 6 0 -0.045780 0.000000 1.368592 3 6 0 1.158124 0.000000 2.060104 4 6 0 2.364369 0.000000 1.371834 5 6 0 2.345864 0.000000 -0.013255 6 6 0 1.155136 0.000000 -0.721057 7 1 0 1.165744 0.000000 -1.802411 8 35 0 3.990889 0.000000 -0.963720 9 1 0 3.306497 0.000000 1.902715 10 1 0 1.164754 0.000000 3.142629 11 1 0 -0.982721 0.000000 1.909939 12 1 0 -0.978125 0.000000 -0.566178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388371 0.000000 3 C 2.402089 1.388371 0.000000 4 C 2.781162 2.410152 1.388792 0.000000 5 C 2.389465 2.762148 2.389465 1.385213 0.000000 6 C 1.388792 2.410152 2.781162 2.417113 1.385213 7 H 2.154131 3.394562 3.862523 3.393012 2.143306 8 Br 4.143437 4.662015 4.143437 2.846117 1.899867 9 H 3.862523 3.394562 2.154131 1.081407 2.143306 10 H 3.385398 2.147697 1.082545 2.138876 3.369662 11 H 2.146105 1.082088 2.146105 3.390070 3.844236 12 H 1.082545 2.147697 3.385398 3.863698 3.369662 6 7 8 9 10 6 C 0.000000 7 H 1.081407 0.000000 8 Br 2.846117 2.947006 0.000000 9 H 3.393012 4.279110 2.947006 0.000000 10 H 3.863698 4.945040 4.984892 2.474763 0.000000 11 H 3.390070 4.289225 5.744103 4.289225 2.476121 12 H 2.138876 2.474763 4.984892 4.945040 4.283361 11 12 11 H 0.000000 12 H 2.476121 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 -1.201044 -2.167136 2 6 0 0.000000 0.000000 -2.863604 3 6 0 0.000000 1.201044 -2.167136 4 6 0 0.000000 1.208556 -0.778364 5 6 0 0.000000 0.000000 -0.101456 6 6 0 0.000000 -1.208556 -0.778364 7 1 0 0.000000 -2.139555 -0.228199 8 35 0 0.000000 0.000000 1.798411 9 1 0 0.000000 2.139555 -0.228199 10 1 0 0.000000 2.141681 -2.702961 11 1 0 0.000000 0.000000 -3.945692 12 1 0 0.000000 -2.141681 -2.702961 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7333527 0.9962334 0.8487531 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 115 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 103 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 245 basis functions, 392 primitive gaussians, 261 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.3488305870 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. NBasis= 245 RedAO= T EigKep= 4.09D-06 NBF= 103 26 43 73 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 103 26 43 73 Initial guess from the checkpoint file: "/scratch/webmo-13362/124987/Gau-13289.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) (A1) (A2) (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) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -2805.77624843 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 245 NBasis= 245 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 245 NOA= 38 NOB= 38 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.12814744D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 2.91D-14 3.70D-09 XBig12= 8.37D+01 5.29D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.91D-14 3.70D-09 XBig12= 1.07D+01 7.59D-01. 27 vectors produced by pass 2 Test12= 2.91D-14 3.70D-09 XBig12= 2.01D-01 1.13D-01. 27 vectors produced by pass 3 Test12= 2.91D-14 3.70D-09 XBig12= 5.32D-03 1.10D-02. 27 vectors produced by pass 4 Test12= 2.91D-14 3.70D-09 XBig12= 8.50D-05 1.24D-03. 27 vectors produced by pass 5 Test12= 2.91D-14 3.70D-09 XBig12= 5.08D-07 9.07D-05. 25 vectors produced by pass 6 Test12= 2.91D-14 3.70D-09 XBig12= 2.62D-09 7.75D-06. 15 vectors produced by pass 7 Test12= 2.91D-14 3.70D-09 XBig12= 1.43D-11 5.19D-07. 4 vectors produced by pass 8 Test12= 2.91D-14 3.70D-09 XBig12= 3.65D-13 2.13D-07. 4 vectors produced by pass 9 Test12= 2.91D-14 3.70D-09 XBig12= 2.24D-14 3.55D-08. 3 vectors produced by pass 10 Test12= 2.91D-14 3.70D-09 XBig12= 7.70D-16 1.20D-08. 2 vectors produced by pass 11 Test12= 2.91D-14 3.70D-09 XBig12= 8.23D-16 5.34D-09. 2 vectors produced by pass 12 Test12= 2.91D-14 3.70D-09 XBig12= 5.10D-16 5.07D-09. 1 vectors produced by pass 13 Test12= 2.91D-14 3.70D-09 XBig12= 2.00D-16 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 218 with 27 vectors. Isotropic polarizability for W= 0.000000 86.92 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) (A1) (A2) (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) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -485.32504 -63.31809 -57.14500 -57.14243 -57.14238 Alpha occ. eigenvalues -- -10.60735 -10.55983 -10.55980 -10.55809 -10.55799 Alpha occ. eigenvalues -- -10.55459 -9.01290 -6.84052 -6.83059 -6.83049 Alpha occ. eigenvalues -- -2.87175 -2.86820 -2.86807 -2.85926 -2.85925 Alpha occ. eigenvalues -- -0.98978 -0.90673 -0.86364 -0.82279 -0.70984 Alpha occ. eigenvalues -- -0.68766 -0.60723 -0.54252 -0.53933 -0.50773 Alpha occ. eigenvalues -- -0.48926 -0.46832 -0.42579 -0.41544 -0.38150 Alpha occ. eigenvalues -- -0.35165 -0.32500 -0.30127 Alpha virt. eigenvalues -- 0.00329 0.00329 0.00495 0.02032 0.02382 Alpha virt. eigenvalues -- 0.02888 0.04862 0.05228 0.05362 0.06418 Alpha virt. eigenvalues -- 0.07442 0.08058 0.08697 0.09077 0.11335 Alpha virt. eigenvalues -- 0.11927 0.12628 0.13610 0.14087 0.14194 Alpha virt. eigenvalues -- 0.15603 0.16406 0.17031 0.17117 0.17855 Alpha virt. eigenvalues -- 0.20104 0.20887 0.21107 0.21185 0.22032 Alpha virt. eigenvalues -- 0.22118 0.23671 0.24620 0.25565 0.25950 Alpha virt. eigenvalues -- 0.26149 0.27686 0.31584 0.32986 0.34479 Alpha virt. eigenvalues -- 0.34720 0.36943 0.38898 0.41888 0.42340 Alpha virt. eigenvalues -- 0.43084 0.44285 0.48488 0.50072 0.53302 Alpha virt. eigenvalues -- 0.53598 0.54177 0.54785 0.54867 0.55520 Alpha virt. eigenvalues -- 0.56152 0.58215 0.60422 0.61117 0.62049 Alpha virt. eigenvalues -- 0.63300 0.65933 0.67153 0.67304 0.67441 Alpha virt. eigenvalues -- 0.68184 0.68412 0.72171 0.72520 0.74686 Alpha virt. eigenvalues -- 0.79108 0.79473 0.80582 0.81641 0.83627 Alpha virt. eigenvalues -- 0.84103 0.84133 0.85775 0.86051 0.86510 Alpha virt. eigenvalues -- 0.88183 0.91598 0.92552 0.94382 0.99464 Alpha virt. eigenvalues -- 1.03796 1.07041 1.14417 1.15151 1.15647 Alpha virt. eigenvalues -- 1.23010 1.24811 1.25800 1.26168 1.31406 Alpha virt. eigenvalues -- 1.32531 1.33206 1.35301 1.35377 1.37477 Alpha virt. eigenvalues -- 1.38035 1.50221 1.52310 1.52591 1.54042 Alpha virt. eigenvalues -- 1.58476 1.58953 1.59507 1.59786 1.63119 Alpha virt. eigenvalues -- 1.69731 1.80689 1.82858 1.87610 1.88415 Alpha virt. eigenvalues -- 1.95174 1.95416 1.98802 2.01666 2.05623 Alpha virt. eigenvalues -- 2.12622 2.14768 2.19183 2.24725 2.24759 Alpha virt. eigenvalues -- 2.34424 2.37900 2.38986 2.48973 2.58340 Alpha virt. eigenvalues -- 2.66608 2.67455 2.68834 2.73130 2.75835 Alpha virt. eigenvalues -- 2.76658 2.77721 2.85133 2.85921 2.89252 Alpha virt. eigenvalues -- 2.89615 2.90315 2.98311 3.01776 3.04774 Alpha virt. eigenvalues -- 3.09525 3.12732 3.14425 3.17174 3.22522 Alpha virt. eigenvalues -- 3.22913 3.26132 3.27820 3.28749 3.29772 Alpha virt. eigenvalues -- 3.33848 3.36092 3.37916 3.41287 3.45386 Alpha virt. eigenvalues -- 3.45838 3.52419 3.56842 3.57083 3.58955 Alpha virt. eigenvalues -- 3.59061 3.59085 3.62089 3.63727 3.73030 Alpha virt. eigenvalues -- 3.75587 3.77308 3.81312 3.83295 3.88040 Alpha virt. eigenvalues -- 3.89231 3.91761 3.92603 3.95493 3.97602 Alpha virt. eigenvalues -- 4.03171 4.41789 4.49880 4.61241 4.75762 Alpha virt. eigenvalues -- 4.81152 5.26188 6.33696 6.38133 6.38710 Alpha virt. eigenvalues -- 6.54244 6.54562 7.11879 7.65232 7.76309 Alpha virt. eigenvalues -- 7.93588 23.67084 24.06508 24.07031 24.11269 Alpha virt. eigenvalues -- 24.12992 24.19580 48.52209 290.80486 290.92516 Alpha virt. eigenvalues -- 291.135881021.12238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086336 0.634257 -0.058149 -0.310702 -0.179110 0.535419 2 C 0.634257 4.908350 0.634257 -0.066573 -0.232345 -0.066573 3 C -0.058149 0.634257 5.086336 0.535419 -0.179110 -0.310702 4 C -0.310702 -0.066573 0.535419 6.206235 0.259027 -0.713610 5 C -0.179110 -0.232345 -0.179110 0.259027 5.799585 0.259027 6 C 0.535419 -0.066573 -0.310702 -0.713610 0.259027 6.206235 7 H -0.008849 0.008699 -0.001564 -0.015992 -0.022279 0.387022 8 Br 0.042347 0.021109 0.042347 0.176136 -0.357650 0.176136 9 H -0.001564 0.008699 -0.008849 0.387022 -0.022279 -0.015992 10 H 0.011837 -0.032871 0.376056 -0.023692 0.014907 -0.002330 11 H -0.027835 0.380698 -0.027835 0.011245 -0.003522 0.011245 12 H 0.376056 -0.032871 0.011837 -0.002330 0.014907 -0.023692 7 8 9 10 11 12 1 C -0.008849 0.042347 -0.001564 0.011837 -0.027835 0.376056 2 C 0.008699 0.021109 0.008699 -0.032871 0.380698 -0.032871 3 C -0.001564 0.042347 -0.008849 0.376056 -0.027835 0.011837 4 C -0.015992 0.176136 0.387022 -0.023692 0.011245 -0.002330 5 C -0.022279 -0.357650 -0.022279 0.014907 -0.003522 0.014907 6 C 0.387022 0.176136 -0.015992 -0.002330 0.011245 -0.023692 7 H 0.510936 -0.005677 0.000036 0.000044 -0.000267 -0.004164 8 Br -0.005677 35.002245 -0.005677 -0.000092 -0.000069 -0.000092 9 H 0.000036 -0.005677 0.510936 -0.004164 -0.000267 0.000044 10 H 0.000044 -0.000092 -0.004164 0.535073 -0.004534 -0.000265 11 H -0.000267 -0.000069 -0.000267 -0.004534 0.538327 -0.004534 12 H -0.004164 -0.000092 0.000044 -0.000265 -0.004534 0.535073 Mulliken charges: 1 1 C -0.100043 2 C -0.164836 3 C -0.100043 4 C -0.442186 5 C 0.648841 6 C -0.442186 7 H 0.152054 8 Br -0.091063 9 H 0.152054 10 H 0.130030 11 H 0.127349 12 H 0.130030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029986 2 C -0.037487 3 C 0.029986 4 C -0.290132 5 C 0.648841 6 C -0.290132 8 Br -0.091063 APT charges: 1 1 C -0.007704 2 C -0.069310 3 C -0.007704 4 C -0.154064 5 C 0.364239 6 C -0.154064 7 H 0.072304 8 Br -0.255171 9 H 0.072304 10 H 0.043939 11 H 0.051293 12 H 0.043939 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036235 2 C -0.018017 3 C 0.036235 4 C -0.081760 5 C 0.364239 6 C -0.081760 8 Br -0.255171 Electronic spatial extent (au): = 1220.6055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9160 Tot= 1.9160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7700 YY= -48.1444 ZZ= -49.0483 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1158 YY= 3.5098 ZZ= 2.6059 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 41.0425 XYY= 0.0000 XXY= 0.0000 XXZ= 25.3855 XZZ= 0.0000 YZZ= 0.0000 YYZ= 11.1452 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.5456 YYYY= -283.1608 ZZZZ= -1015.7974 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.7223 XXZZ= -218.8845 YYZZ= -223.2053 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.323488305870D+02 E-N=-7.555639825242D+03 KE= 2.802066872377D+03 Symmetry A1 KE= 2.006213939280D+03 Symmetry A2 KE= 4.555895876131D+01 Symmetry B1 KE= 3.379917086391D+02 Symmetry B2 KE= 4.123022656963D+02 Exact polarizability: 53.794 0.000 87.525 0.000 0.000 119.442 Approx polarizability: 73.642 0.000 121.790 0.000 0.000 145.366 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.7012 -0.0084 -0.0078 0.0016 15.8313 39.7506 Low frequencies --- 175.2058 258.1733 325.6114 Diagonal vibrational polarizability: 5.4942840 0.2599179 3.5799317 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 -- 175.2044 258.1571 325.6114 Red. masses -- 4.8123 5.0940 10.8886 Frc consts -- 0.0870 0.2000 0.6802 IR Inten -- 0.4769 0.0097 1.8646 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 0.28 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 0.37 3 6 0.04 0.00 0.00 0.00 -0.01 -0.17 0.00 0.05 0.29 4 6 -0.27 0.00 0.00 0.00 0.23 -0.15 0.00 0.06 0.25 5 6 -0.30 0.00 0.00 0.00 0.30 0.00 0.00 0.00 0.08 6 6 -0.27 0.00 0.00 0.00 0.23 0.15 0.00 -0.06 0.25 7 1 -0.36 0.00 0.00 0.00 0.32 0.30 0.00 0.01 0.35 8 35 0.07 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 -0.25 9 1 -0.36 0.00 0.00 0.00 0.32 -0.30 0.00 -0.01 0.35 10 1 0.15 0.00 0.00 0.00 -0.10 -0.32 0.00 0.01 0.22 11 1 0.61 0.00 0.00 0.00 -0.27 0.00 0.00 0.00 0.37 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 -- 417.5756 476.7909 627.9842 Red. masses -- 2.8773 3.2330 6.4221 Frc consts -- 0.2956 0.4330 1.4922 IR Inten -- 0.0000 8.8569 0.2162 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 0.00 0.00 0.00 0.21 0.00 0.00 0.00 0.14 0.00 3 6 -0.21 0.00 0.00 -0.14 0.00 0.00 0.00 0.24 -0.25 4 6 0.21 0.00 0.00 -0.05 0.00 0.00 0.00 -0.21 -0.24 5 6 0.00 0.00 0.00 0.34 0.00 0.00 0.00 -0.14 0.00 6 6 -0.21 0.00 0.00 -0.05 0.00 0.00 0.00 -0.21 0.24 7 1 -0.45 0.00 0.00 -0.36 0.00 0.00 0.00 -0.29 0.10 8 35 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 9 1 0.45 0.00 0.00 -0.36 0.00 0.00 0.00 -0.29 -0.10 10 1 -0.46 0.00 0.00 -0.45 0.00 0.00 0.00 0.33 -0.11 11 1 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.28 0.00 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 -- 690.3070 708.5219 762.5884 Red. masses -- 6.6976 2.2468 1.4816 Frc consts -- 1.8804 0.6645 0.5077 IR Inten -- 19.6007 22.8970 59.0703 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 0.02 0.00 0.00 2 6 0.00 0.00 -0.32 -0.12 0.00 0.00 0.10 0.00 0.00 3 6 0.00 -0.26 0.06 0.17 0.00 0.00 0.02 0.00 0.00 4 6 0.00 -0.25 0.08 -0.11 0.00 0.00 0.08 0.00 0.00 5 6 0.00 0.00 0.35 0.14 0.00 0.00 -0.14 0.00 0.00 6 6 0.00 0.25 0.08 -0.11 0.00 0.00 0.08 0.00 0.00 7 1 0.00 0.10 -0.18 -0.53 0.00 0.00 -0.19 0.00 0.00 8 35 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.10 -0.18 -0.53 0.00 0.00 -0.19 0.00 0.00 10 1 0.00 -0.07 0.38 -0.02 0.00 0.00 -0.56 0.00 0.00 11 1 0.00 0.00 -0.32 -0.58 0.00 0.00 -0.52 0.00 0.00 12 1 0.00 0.07 0.38 -0.02 0.00 0.00 -0.56 0.00 0.00 10 11 12 A2 B1 A2 Frequencies -- 860.7802 940.2369 997.8487 Red. masses -- 1.2474 1.3698 1.3735 Frc consts -- 0.5445 0.7135 0.8057 IR Inten -- 0.0000 2.0781 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 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 3 6 -0.07 0.00 0.00 0.01 0.00 0.00 -0.10 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 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 6 6 0.08 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 7 1 -0.52 0.00 0.00 0.56 0.00 0.00 0.47 0.00 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.52 0.00 0.00 0.56 0.00 0.00 -0.47 0.00 0.00 10 1 0.47 0.00 0.00 -0.08 0.00 0.00 0.52 0.00 0.00 11 1 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 0.00 0.00 12 1 -0.47 0.00 0.00 -0.08 0.00 0.00 -0.52 0.00 0.00 13 14 15 B1 A1 A1 Frequencies -- 1017.3049 1019.9405 1057.8074 Red. masses -- 1.3092 6.6341 3.0943 Frc consts -- 0.7983 4.0661 2.0400 IR Inten -- 0.1347 15.0864 14.2540 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.15 0.08 0.00 0.24 0.07 2 6 -0.10 0.00 0.00 0.00 0.00 -0.36 0.00 0.00 0.20 3 6 0.08 0.00 0.00 0.00 -0.15 0.08 0.00 -0.24 0.07 4 6 -0.03 0.00 0.00 0.00 0.33 0.18 0.00 0.00 -0.08 5 6 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 -0.13 6 6 -0.03 0.00 0.00 0.00 -0.33 0.18 0.00 0.00 -0.08 7 1 0.24 0.00 0.00 0.00 -0.33 0.19 0.00 -0.14 -0.36 8 35 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 9 1 0.24 0.00 0.00 0.00 0.33 0.19 0.00 0.14 -0.36 10 1 -0.50 0.00 0.00 0.00 -0.15 0.07 0.00 -0.43 -0.23 11 1 0.60 0.00 0.00 0.00 0.00 -0.37 0.00 0.00 0.22 12 1 -0.50 0.00 0.00 0.00 0.15 0.07 0.00 0.43 -0.23 16 17 18 B2 A1 B2 Frequencies -- 1109.8134 1110.4211 1180.8231 Red. masses -- 1.5133 2.4191 1.1558 Frc consts -- 1.0982 1.7574 0.9495 IR Inten -- 4.4448 23.8972 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.06 0.00 -0.02 -0.08 0.00 -0.03 0.04 2 6 0.00 -0.08 0.00 0.00 0.00 0.03 0.00 0.08 0.00 3 6 0.00 0.05 -0.06 0.00 0.02 -0.08 0.00 -0.03 -0.04 4 6 0.00 0.04 0.10 0.00 0.12 0.02 0.00 -0.02 0.01 5 6 0.00 -0.04 0.00 0.00 0.00 0.29 0.00 0.02 0.00 6 6 0.00 0.04 -0.10 0.00 -0.12 0.02 0.00 -0.02 -0.01 7 1 0.00 -0.16 -0.47 0.00 -0.34 -0.33 0.00 -0.09 -0.13 8 35 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 -0.16 0.47 0.00 0.34 -0.33 0.00 -0.09 0.13 10 1 0.00 -0.07 -0.29 0.00 -0.17 -0.43 0.00 -0.24 -0.40 11 1 0.00 -0.53 0.00 0.00 0.00 0.03 0.00 0.71 0.00 12 1 0.00 -0.07 0.29 0.00 0.17 -0.43 0.00 -0.24 0.40 19 20 21 A1 B2 B2 Frequencies -- 1206.5901 1318.4748 1350.0662 Red. masses -- 1.1232 4.0165 1.4323 Frc consts -- 0.9634 4.1138 1.5381 IR Inten -- 0.0104 0.1380 1.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.04 0.00 -0.12 0.17 0.00 -0.01 -0.03 2 6 0.00 0.00 -0.01 0.00 0.16 0.00 0.00 -0.10 0.00 3 6 0.00 -0.03 -0.04 0.00 -0.12 -0.17 0.00 -0.01 0.03 4 6 0.00 -0.03 0.04 0.00 -0.11 0.14 0.00 0.03 -0.11 5 6 0.00 0.00 0.00 0.00 0.31 0.00 0.00 0.05 0.00 6 6 0.00 0.03 0.04 0.00 -0.11 -0.14 0.00 0.03 0.11 7 1 0.00 0.26 0.44 0.00 -0.15 -0.18 0.00 -0.32 -0.49 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.26 0.44 0.00 -0.15 0.18 0.00 -0.32 0.49 10 1 0.00 -0.24 -0.42 0.00 0.24 0.48 0.00 0.13 0.27 11 1 0.00 0.00 -0.01 0.00 -0.20 0.00 0.00 0.33 0.00 12 1 0.00 0.24 -0.42 0.00 0.24 -0.48 0.00 0.13 -0.27 22 23 24 B2 A1 A1 Frequencies -- 1494.0101 1525.9089 1657.7561 Red. masses -- 2.2465 2.1738 5.7823 Frc consts -- 2.9544 2.9822 9.3625 IR Inten -- 8.2189 39.6421 27.8328 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 0.31 2 6 0.00 0.14 0.00 0.00 0.00 -0.09 0.00 0.00 -0.17 3 6 0.00 -0.01 0.15 0.00 0.11 0.08 0.00 0.09 0.31 4 6 0.00 -0.06 -0.09 0.00 -0.11 0.10 0.00 0.07 -0.29 5 6 0.00 0.15 0.00 0.00 0.00 -0.13 0.00 0.00 0.15 6 6 0.00 -0.06 0.09 0.00 0.11 0.10 0.00 -0.07 -0.29 7 1 0.00 -0.20 -0.11 0.00 -0.19 -0.44 0.00 0.24 0.23 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.20 0.11 0.00 0.19 -0.44 0.00 -0.24 0.23 10 1 0.00 -0.29 -0.29 0.00 -0.17 -0.43 0.00 -0.26 -0.29 11 1 0.00 -0.67 0.00 0.00 0.00 -0.12 0.00 0.00 -0.19 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 -- 1665.8659 3186.8543 3195.1700 Red. masses -- 6.3293 1.0866 1.0907 Frc consts -- 10.3487 6.5019 6.5607 IR Inten -- 1.5545 0.0154 4.2076 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 0.39 0.00 0.00 0.00 0.05 0.00 0.00 0.00 3 6 0.00 -0.22 -0.09 0.00 0.04 -0.02 0.00 0.05 -0.03 4 6 0.00 0.21 -0.10 0.00 -0.01 0.00 0.00 -0.01 -0.01 5 6 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.21 0.10 0.00 0.01 0.00 0.00 -0.01 0.01 7 1 0.00 0.01 -0.28 0.00 -0.12 0.07 0.00 0.17 -0.10 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.28 0.00 0.12 0.07 0.00 0.17 0.10 10 1 0.00 -0.05 0.26 0.00 -0.48 0.27 0.00 -0.59 0.34 11 1 0.00 -0.47 0.00 0.00 0.00 -0.59 0.00 0.01 0.00 12 1 0.00 -0.05 -0.26 0.00 0.48 0.27 0.00 -0.59 -0.34 28 29 30 A1 B2 A1 Frequencies -- 3207.0144 3217.8796 3219.6048 Red. masses -- 1.0952 1.0947 1.0967 Frc consts -- 6.6368 6.6787 6.6981 IR Inten -- 4.1630 0.4178 1.2394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.02 3 6 0.00 -0.03 0.01 0.00 -0.01 0.01 0.00 0.02 -0.01 4 6 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 0.05 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 -0.05 0.03 7 1 0.00 0.24 -0.14 0.00 0.58 -0.34 0.00 0.55 -0.32 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.24 -0.14 0.00 0.58 0.34 0.00 -0.55 -0.32 10 1 0.00 0.31 -0.17 0.00 0.17 -0.10 0.00 -0.23 0.14 11 1 0.00 0.00 -0.77 0.00 0.00 0.00 0.00 0.00 0.20 12 1 0.00 -0.31 -0.17 0.00 0.17 0.10 0.00 0.23 0.14 ------------------- - 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 35 and mass 78.91834 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 155.95746 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.779381811.564682126.34406 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) 0.27516 0.04781 0.04073 Rotational constants (GHZ): 5.73335 0.99623 0.84875 Zero-point vibrational energy 239150.9 (Joules/Mol) 57.15844 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 252.08 371.43 468.48 600.80 685.99 (Kelvin) 903.53 993.20 1019.40 1097.19 1238.47 1352.79 1435.68 1463.67 1467.47 1521.95 1596.77 1597.65 1698.94 1736.01 1896.99 1942.44 2149.54 2195.44 2385.14 2396.81 4585.17 4597.13 4614.17 4629.81 4632.29 Zero-point correction= 0.091088 (Hartree/Particle) Thermal correction to Energy= 0.096741 Thermal correction to Enthalpy= 0.097685 Thermal correction to Gibbs Free Energy= 0.060923 Sum of electronic and zero-point Energies= -2805.685161 Sum of electronic and thermal Energies= -2805.679507 Sum of electronic and thermal Enthalpies= -2805.678563 Sum of electronic and thermal Free Energies= -2805.715326 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.706 21.160 77.373 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.043 Rotational 0.889 2.981 27.208 Vibrational 58.928 15.199 9.122 Vibration 1 0.627 1.873 2.379 Vibration 2 0.667 1.749 1.674 Vibration 3 0.710 1.624 1.282 Vibration 4 0.781 1.432 0.900 Vibration 5 0.833 1.302 0.719 Q Log10(Q) Ln(Q) Total Bot 0.949423D-28 -28.022540 -64.524283 Total V=0 0.749616D+14 13.874839 31.947997 Vib (Bot) 0.629263D-41 -41.201168 -94.869195 Vib (Bot) 1 0.114825D+01 0.060038 0.138242 Vib (Bot) 2 0.753058D+00 -0.123172 -0.283613 Vib (Bot) 3 0.575373D+00 -0.240050 -0.552737 Vib (Bot) 4 0.421275D+00 -0.375434 -0.864469 Vib (Bot) 5 0.351740D+00 -0.453779 -1.044864 Vib (V=0) 0.496834D+01 0.696211 1.603086 Vib (V=0) 1 0.175239D+01 0.243631 0.560982 Vib (V=0) 2 0.140393D+01 0.147347 0.339278 Vib (V=0) 3 0.126227D+01 0.101152 0.232911 Vib (V=0) 4 0.115381D+01 0.062136 0.143073 Vib (V=0) 5 0.111133D+01 0.045842 0.105555 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.765534D+08 7.883964 18.153499 Rotational 0.197089D+06 5.294663 12.191413 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091568 0.000000000 0.000079255 2 6 0.000180614 0.000000000 -0.000104355 3 6 -0.000022930 0.000000000 -0.000118913 4 6 -0.000044603 0.000000000 0.000045084 5 6 -0.000162985 0.000000000 0.000094170 6 6 -0.000061335 0.000000000 0.000016125 7 1 0.000043174 0.000000000 -0.000070533 8 35 0.000059150 0.000000000 -0.000034176 9 1 0.000082668 0.000000000 -0.000002177 10 1 -0.000024113 0.000000000 0.000065611 11 1 -0.000072321 0.000000000 0.000041786 12 1 -0.000068885 0.000000000 -0.000011878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180614 RMS 0.000064853 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083525 RMS 0.000038604 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 --- 0.01729 0.01738 0.01870 0.02344 0.02478 Eigenvalues --- 0.02718 0.02846 0.02940 0.03085 0.10868 Eigenvalues --- 0.11309 0.11689 0.12269 0.12568 0.15486 Eigenvalues --- 0.18436 0.19389 0.19504 0.24359 0.28023 Eigenvalues --- 0.35933 0.35988 0.36205 0.36426 0.36564 Eigenvalues --- 0.43151 0.43158 0.48423 0.48746 0.53201 Angle between quadratic step and forces= 28.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027693 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.54D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62364 -0.00006 0.00000 -0.00014 -0.00014 2.62350 R2 2.62444 -0.00005 0.00000 -0.00009 -0.00009 2.62435 R3 2.04571 0.00007 0.00000 0.00018 0.00018 2.04590 R4 2.62364 -0.00006 0.00000 -0.00014 -0.00014 2.62350 R5 2.04485 0.00008 0.00000 0.00025 0.00025 2.04510 R6 2.62444 -0.00005 0.00000 -0.00009 -0.00009 2.62435 R7 2.04571 0.00007 0.00000 0.00018 0.00018 2.04590 R8 2.61767 -0.00001 0.00000 -0.00002 -0.00002 2.61765 R9 2.04356 0.00007 0.00000 0.00018 0.00018 2.04374 R10 2.61767 -0.00001 0.00000 -0.00002 -0.00002 2.61765 R11 3.59023 0.00007 0.00000 0.00052 0.00052 3.59074 R12 2.04356 0.00007 0.00000 0.00018 0.00018 2.04374 A1 2.10170 -0.00001 0.00000 -0.00011 -0.00011 2.10160 A2 2.09830 -0.00002 0.00000 -0.00022 -0.00022 2.09808 A3 2.08318 0.00003 0.00000 0.00032 0.00032 2.08350 A4 2.09060 0.00007 0.00000 0.00037 0.00037 2.09097 A5 2.09629 -0.00003 0.00000 -0.00019 -0.00019 2.09611 A6 2.09629 -0.00003 0.00000 -0.00019 -0.00019 2.09611 A7 2.10170 -0.00001 0.00000 -0.00011 -0.00011 2.10160 A8 2.09830 -0.00002 0.00000 -0.00022 -0.00022 2.09808 A9 2.08318 0.00003 0.00000 0.00032 0.00032 2.08350 A10 2.07595 -0.00006 0.00000 -0.00035 -0.00035 2.07560 A11 2.10994 0.00007 0.00000 0.00060 0.00060 2.11054 A12 2.09730 -0.00001 0.00000 -0.00025 -0.00025 2.09705 A13 2.12047 0.00008 0.00000 0.00055 0.00055 2.12101 A14 2.08136 -0.00004 0.00000 -0.00027 -0.00027 2.08109 A15 2.08136 -0.00004 0.00000 -0.00027 -0.00027 2.08109 A16 2.07595 -0.00006 0.00000 -0.00035 -0.00035 2.07560 A17 2.10994 0.00007 0.00000 0.00060 0.00060 2.11054 A18 2.09730 -0.00001 0.00000 -0.00025 -0.00025 2.09705 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 0.000084 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000834 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-2.009546D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3888 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0825 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3884 -DE/DX = -0.0001 ! ! R5 R(2,11) 1.0821 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3888 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0825 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3852 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0814 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3852 -DE/DX = 0.0 ! ! R11 R(5,8) 1.8999 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0814 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.4187 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.2236 -DE/DX = 0.0 ! ! A3 A(6,1,12) 119.3577 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7824 -DE/DX = 0.0001 ! ! A5 A(1,2,11) 120.1088 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.1088 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4187 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.2236 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.3577 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9431 -DE/DX = -0.0001 ! ! A11 A(3,4,9) 120.8905 -DE/DX = 0.0001 ! ! A12 A(5,4,9) 120.1664 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4939 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 119.2531 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.2531 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.9431 -DE/DX = -0.0001 ! ! A17 A(1,6,7) 120.8905 -DE/DX = 0.0001 ! ! A18 A(5,6,7) 120.1664 -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-0-15\Freq\RM062X\6-311+G(2d,p)\C6H5Br1\ZDANOVSKAIA\31 -May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6- 311+G(2d,p) Freq\\Bromobenzene\\0,1\C,-0.043592869,-0.0000000008,-0.01 97776142\C,-0.0457804474,-0.0000000009,1.3685919776\C,1.1581239883,-0. 0000000006,2.0601041023\C,2.3643693501,-0.0000000002,1.3718336594\C,2. 345863527,-0.0000000002,-0.0132552968\C,1.1551363778,-0.0000000005,-0. 7210566374\H,1.1657444934,-0.0000000005,-1.8024113087\Br,3.9908892479, 0.0000000002,-0.9637204717\H,3.3064974326,0.,1.9027151279\H,1.16475445 23,-0.0000000006,3.1426290535\H,-0.9827212392,-0.0000000011,1.90993888 92\H,-0.9781251852,-0.0000000011,-0.5661781845\\Version=EM64L-G09RevD. 01\State=1-A1\HF=-2805.7762484\RMSD=2.002e-09\RMSF=6.485e-05\ZeroPoint 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79,0.,0.,0.00720126,0.,0.,-0.00073892,0.,0.,0.00720126,0.,0.,0.0000837 0,0.,0.,-0.00077593,0.,0.,0.00008369,0.,0.,-0.00402260,0.,0.,0.0260954 2,0.02873462,0.,-0.00996235,0.12160074,0.,-0.13077360,-0.01491502,0.,0 .01239808,-0.00340547,0.,-0.00071909,-0.00120140,0.,-0.00122674,-0.000 90700,0.,-0.00561444,0.00134781,0.,-0.00051322,0.00011790,0.,0.0001849 1,-0.00073833,0.,0.00043301,0.00060400,0.,0.00063453,-0.13086009,0.,0. 13415003,-0.26916911,0.,-0.12223200,0.00458358,0.,0.00203565,0.0017539 8,0.,0.00054685,0.00010251,0.,0.00098182,-0.00214838,0.,0.00293289,-0. 01870096,0.,-0.01530323,0.00089797,0.,0.00012304,-0.00117841,0.,-0.000 03786,-0.00002321,0.,-0.00007217,0.00008812,0.,0.00021937,0.00050411,0 .,-0.00037777,0.28328981,0.,-0.03803541,0.,0.,0.00377770,0.,0.,0.00712 409,0.,0.,-0.00091935,0.,0.,0.00750600,0.,0.,0.00372115,0.,0.,-0.00421 999,0.,0.,0.00004168,0.,0.,-0.00097287,0.,0.,0.00005083,0.,0.,-0.00402 260,0.,0.,0.02594877,-0.12203797,0.,-0.13147241,-0.02862099,0.,-0.0094 5985,0.00084353,0.,-0.00583483,0.00106080,0.,-0.00097369,0.00292590,0. ,-0.00010822,0.01531470,0.,0.01181877,-0.00054873,0.,0.00063761,0.0009 8876,0.,-0.00009711,-0.00008144,0.,0.00006842,-0.00141616,0.,-0.000601 82,0.00038820,0.,0.00100888,0.13118341,0.,0.13501425\\-0.00009157,0.,- 0.00007926,-0.00018061,0.,0.00010436,0.00002293,0.,0.00011891,0.000044 60,0.,-0.00004508,0.00016299,0.,-0.00009417,0.00006134,0.,-0.00001612, -0.00004317,0.,0.00007053,-0.00005915,0.,0.00003418,-0.00008267,0.,0.0 0000218,0.00002411,0.,-0.00006561,0.00007232,0.,-0.00004179,0.00006889 ,0.,0.00001188\\\@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 23 minutes 37.3 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 16:50:01 2017.