Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124553/Gau-13784.inp" -scrdir="/scratch/webmo-13362/124553/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13785. 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 23-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 radical -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 4 B7 5 A6 6 D5 0 H 3 B8 4 A7 5 D6 0 Br 2 B9 1 A8 6 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.34328 B2 1.34328 B3 1.3426 B4 1.34214 B5 1.3426 B6 1.10396 B7 1.10396 B8 1.104 B9 1.89282 B10 1.104 A1 120.15383 A2 119.83356 A3 120.10783 A4 119.83356 A5 119.99136 A6 119.90082 A7 119.0945 A8 119.92308 A9 121.07194 D1 0. D2 0. D3 0. D4 -180. D5 -180. D6 180. D7 -180. D8 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 estimate D2E/DX2 ! ! R2 R(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,11) 1.104 estimate D2E/DX2 ! ! R4 R(2,3) 1.3433 estimate D2E/DX2 ! ! R5 R(2,10) 1.8928 estimate D2E/DX2 ! ! R6 R(3,4) 1.3426 estimate D2E/DX2 ! ! R7 R(3,9) 1.104 estimate D2E/DX2 ! ! R8 R(4,5) 1.3421 estimate D2E/DX2 ! ! R9 R(4,8) 1.104 estimate D2E/DX2 ! ! R10 R(5,6) 1.3421 estimate D2E/DX2 ! ! R11 R(6,7) 1.104 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8336 estimate D2E/DX2 ! ! A2 A(2,1,11) 121.0719 estimate D2E/DX2 ! ! A3 A(6,1,11) 119.0945 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1538 estimate D2E/DX2 ! ! A5 A(1,2,10) 119.9231 estimate D2E/DX2 ! ! A6 A(3,2,10) 119.9231 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8336 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.0719 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.0945 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.1078 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.9914 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.9008 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.9634 estimate D2E/DX2 ! ! A14 A(1,6,5) 120.1078 estimate D2E/DX2 ! ! A15 A(1,6,7) 119.9914 estimate D2E/DX2 ! ! A16 A(5,6,7) 119.9008 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(11,1,2,10) 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(11,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(11,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 180.0 estimate D2E/DX2 ! ! D11 D(10,2,3,4) -180.0 estimate D2E/DX2 ! ! D12 D(10,2,3,9) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,8) 180.0 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(9,3,4,8) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(8,4,5,6) -180.0 estimate D2E/DX2 ! ! D19 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D20 D(4,5,6,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 57 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 1.343276 3 6 0 1.161504 0.000000 2.018036 4 6 0 2.324083 0.000000 1.346479 5 6 0 2.326314 0.000000 0.004339 6 6 0 1.164672 0.000000 -0.667920 7 1 0 1.167712 0.000000 -1.771878 8 1 0 3.280180 0.000000 1.898394 9 1 0 1.179194 0.000000 3.121893 10 35 0 -1.640498 0.000000 2.287485 11 1 0 -0.945597 0.000000 -0.569789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343276 0.000000 3 C 2.328424 1.343276 0.000000 4 C 2.685958 2.324086 1.342602 0.000000 5 C 2.326318 2.684118 2.326318 1.342142 0.000000 6 C 1.342602 2.324086 2.685958 2.324229 1.342142 7 H 2.122052 3.326821 3.789919 3.325860 2.120685 8 H 3.789919 3.326821 2.122052 1.103962 2.120685 9 H 3.337172 2.134005 1.103999 2.112550 3.321901 10 Br 2.814928 1.892819 2.814928 4.074727 4.576937 11 H 1.103999 2.134005 3.337172 3.789841 3.321901 6 7 8 9 10 6 C 0.000000 7 H 1.103962 0.000000 8 H 3.325860 4.234786 0.000000 9 H 3.789841 4.893784 2.431274 0.000000 10 Br 4.074727 4.936038 4.936038 2.940561 0.000000 11 H 2.112550 2.431274 4.893784 4.259490 2.940561 11 11 H 0.000000 Stoichiometry C6H4Br(2) Framework group C2V[C2(CCBr),SGV(C4H4)] Deg. of freedom 10 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 -1.164212 -0.837401 2 6 0 0.000000 0.000000 -0.167325 3 6 0 0.000000 1.164212 -0.837401 4 6 0 0.000000 1.162114 -2.180001 5 6 0 0.000000 0.000000 -2.851443 6 6 0 0.000000 -1.162114 -2.180001 7 1 0 0.000000 -2.117393 -2.733331 8 1 0 0.000000 2.117393 -2.733331 9 1 0 0.000000 2.129745 -0.302088 10 35 0 0.000000 0.000000 1.725494 11 1 0 0.000000 -2.129745 -0.302088 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0800340 1.0616263 0.9038128 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 111 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 42 symmetry adapted cartesian basis functions of B1 symmetry. There are 76 symmetry adapted cartesian basis functions of B2 symmetry. There are 99 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 42 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 239 basis functions, 384 primitive gaussians, 255 cartesian basis functions 38 alpha electrons 37 beta electrons nuclear repulsion energy 427.5114594424 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 239 RedAO= T EigKep= 3.02D-06 NBF= 99 26 42 72 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 99 26 42 72 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: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A2) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (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) Beta Orbitals: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (A2) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (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 of the initial guess is 2-A1. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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(UM062X) = -2805.07552560 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0011 = 0.0000 = 0.0000 = 0.5000 = 0.7609 S= 0.5054 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7609, after 0.7501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (A2) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B1) (A2) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (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) Beta Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (B1) (A1) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (A2) (A2) (B2) (B2) (A1) (B1) (B2) (B1) (A1) (A1) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (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 2-A1. Alpha occ. eigenvalues -- -485.32781 -63.32090 -57.14783 -57.14521 -57.14519 Alpha occ. eigenvalues -- -10.60050 -10.57387 -10.55874 -10.55870 -10.55643 Alpha occ. eigenvalues -- -10.55640 -9.01573 -6.84343 -6.83336 -6.83330 Alpha occ. eigenvalues -- -2.87466 -2.87104 -2.87094 -2.86204 -2.86203 Alpha occ. eigenvalues -- -1.02192 -0.91937 -0.88284 -0.83116 -0.72004 Alpha occ. eigenvalues -- -0.69448 -0.60019 -0.56762 -0.52967 -0.51489 Alpha occ. eigenvalues -- -0.49272 -0.45723 -0.42846 -0.39295 -0.35523 Alpha occ. eigenvalues -- -0.33900 -0.32889 -0.31352 Alpha virt. eigenvalues -- 0.00420 0.00558 0.00856 0.01883 0.02235 Alpha virt. eigenvalues -- 0.03702 0.04956 0.05143 0.05759 0.06281 Alpha virt. eigenvalues -- 0.07614 0.07905 0.08756 0.09113 0.11444 Alpha virt. eigenvalues -- 0.11991 0.13180 0.13659 0.14396 0.14802 Alpha virt. eigenvalues -- 0.15344 0.16543 0.17520 0.17635 0.18441 Alpha virt. eigenvalues -- 0.20221 0.21022 0.21519 0.21621 0.22406 Alpha virt. eigenvalues -- 0.22516 0.23905 0.25018 0.25713 0.26280 Alpha virt. eigenvalues -- 0.27069 0.32140 0.33451 0.36582 0.36745 Alpha virt. eigenvalues -- 0.37126 0.38787 0.41576 0.43351 0.43994 Alpha virt. eigenvalues -- 0.44796 0.49168 0.49925 0.51269 0.52735 Alpha virt. eigenvalues -- 0.54389 0.54603 0.55640 0.55907 0.56849 Alpha virt. eigenvalues -- 0.58635 0.59915 0.61526 0.62826 0.64143 Alpha virt. eigenvalues -- 0.65111 0.67041 0.67771 0.67821 0.69005 Alpha virt. eigenvalues -- 0.69279 0.72180 0.73737 0.75673 0.79160 Alpha virt. eigenvalues -- 0.80839 0.81791 0.82447 0.84900 0.86126 Alpha virt. eigenvalues -- 0.87247 0.87482 0.89218 0.90355 0.90576 Alpha virt. eigenvalues -- 0.92472 0.95335 0.95845 1.04083 1.04255 Alpha virt. eigenvalues -- 1.13183 1.14337 1.16425 1.17846 1.25246 Alpha virt. eigenvalues -- 1.28420 1.29022 1.29077 1.34015 1.34483 Alpha virt. eigenvalues -- 1.35199 1.38091 1.41716 1.42224 1.45852 Alpha virt. eigenvalues -- 1.50925 1.51528 1.56569 1.62288 1.63420 Alpha virt. eigenvalues -- 1.63453 1.65034 1.70603 1.75758 1.80536 Alpha virt. eigenvalues -- 1.82315 1.87518 1.91881 1.94368 2.01389 Alpha virt. eigenvalues -- 2.03289 2.03407 2.10054 2.11814 2.16139 Alpha virt. eigenvalues -- 2.28575 2.30267 2.38409 2.39772 2.41770 Alpha virt. eigenvalues -- 2.54470 2.61933 2.69958 2.70093 2.74824 Alpha virt. eigenvalues -- 2.75095 2.75364 2.86758 2.87541 2.87891 Alpha virt. eigenvalues -- 2.90055 2.91347 2.96474 2.98249 2.99529 Alpha virt. eigenvalues -- 3.08228 3.08542 3.18932 3.19580 3.19936 Alpha virt. eigenvalues -- 3.22245 3.22964 3.23707 3.27310 3.29895 Alpha virt. eigenvalues -- 3.34935 3.36985 3.38996 3.39826 3.46295 Alpha virt. eigenvalues -- 3.49551 3.58091 3.59013 3.60184 3.60816 Alpha virt. eigenvalues -- 3.61344 3.62940 3.64266 3.64327 3.71711 Alpha virt. eigenvalues -- 3.76265 3.80615 3.81518 3.81749 3.89906 Alpha virt. eigenvalues -- 3.91650 3.93083 3.94741 3.97053 4.07551 Alpha virt. eigenvalues -- 4.39832 4.53012 4.62107 4.76739 4.87427 Alpha virt. eigenvalues -- 5.39412 6.33493 6.38015 6.38838 6.54324 Alpha virt. eigenvalues -- 6.55241 7.13366 7.65100 7.76658 7.94785 Alpha virt. eigenvalues -- 23.57994 24.12098 24.14844 24.18446 24.20410 Alpha virt. eigenvalues -- 24.32562 48.52894 290.80370 290.92911 291.14822 Alpha virt. eigenvalues -- 1021.13156 Beta occ. eigenvalues -- -485.32780 -63.32090 -57.14779 -57.14524 -57.14518 Beta occ. eigenvalues -- -10.60085 -10.56356 -10.55802 -10.55797 -10.55637 Beta occ. eigenvalues -- -10.55630 -9.01572 -6.84335 -6.83343 -6.83330 Beta occ. eigenvalues -- -2.87462 -2.87105 -2.87090 -2.86207 -2.86206 Beta occ. eigenvalues -- -1.01597 -0.91253 -0.87885 -0.81989 -0.71498 Beta occ. eigenvalues -- -0.68437 -0.58361 -0.55898 -0.52437 -0.51058 Beta occ. eigenvalues -- -0.48840 -0.44523 -0.42248 -0.38649 -0.35510 Beta occ. eigenvalues -- -0.33934 -0.30432 Beta virt. eigenvalues -- -0.06904 0.00335 0.00793 0.01613 0.01885 Beta virt. eigenvalues -- 0.02289 0.04078 0.04961 0.05152 0.06126 Beta virt. eigenvalues -- 0.06868 0.07611 0.07931 0.08784 0.09822 Beta virt. eigenvalues -- 0.11504 0.11846 0.12803 0.13653 0.14538 Beta virt. eigenvalues -- 0.14665 0.15446 0.16678 0.17560 0.17642 Beta virt. eigenvalues -- 0.18505 0.20657 0.21199 0.21713 0.21876 Beta virt. eigenvalues -- 0.22115 0.23286 0.24390 0.24696 0.26112 Beta virt. eigenvalues -- 0.26298 0.26634 0.32275 0.33527 0.36737 Beta virt. eigenvalues -- 0.37093 0.37982 0.38862 0.40893 0.43437 Beta virt. eigenvalues -- 0.44013 0.45421 0.46298 0.49299 0.49940 Beta virt. eigenvalues -- 0.52934 0.54413 0.54860 0.55431 0.55870 Beta virt. eigenvalues -- 0.56283 0.58181 0.59947 0.61504 0.62828 Beta virt. eigenvalues -- 0.64070 0.65101 0.66591 0.67073 0.67373 Beta virt. eigenvalues -- 0.68772 0.69526 0.72164 0.73028 0.76327 Beta virt. eigenvalues -- 0.79024 0.80833 0.81631 0.82503 0.84090 Beta virt. eigenvalues -- 0.86180 0.87515 0.88353 0.88932 0.90443 Beta virt. eigenvalues -- 0.90646 0.92220 0.95030 0.95822 1.04096 Beta virt. eigenvalues -- 1.04250 1.12040 1.14409 1.16515 1.17817 Beta virt. eigenvalues -- 1.25071 1.26951 1.28423 1.28970 1.33898 Beta virt. eigenvalues -- 1.34408 1.35267 1.37303 1.41788 1.42533 Beta virt. eigenvalues -- 1.45151 1.51018 1.51787 1.56372 1.61984 Beta virt. eigenvalues -- 1.63021 1.63351 1.64287 1.69394 1.75781 Beta virt. eigenvalues -- 1.80526 1.81245 1.87494 1.91906 1.94137 Beta virt. eigenvalues -- 2.01430 2.03072 2.03408 2.10012 2.11795 Beta virt. eigenvalues -- 2.16020 2.28738 2.30173 2.38307 2.39816 Beta virt. eigenvalues -- 2.41902 2.54395 2.61898 2.70385 2.70668 Beta virt. eigenvalues -- 2.74968 2.75225 2.75358 2.86990 2.87765 Beta virt. eigenvalues -- 2.88250 2.89884 2.91406 2.96983 2.98360 Beta virt. eigenvalues -- 3.00836 3.08913 3.09561 3.19031 3.19319 Beta virt. eigenvalues -- 3.20773 3.22679 3.24734 3.25324 3.27239 Beta virt. eigenvalues -- 3.30158 3.35428 3.38478 3.39673 3.43152 Beta virt. eigenvalues -- 3.46364 3.49772 3.60113 3.60447 3.60456 Beta virt. eigenvalues -- 3.60957 3.61772 3.63835 3.64155 3.65273 Beta virt. eigenvalues -- 3.73699 3.76789 3.81062 3.81646 3.82267 Beta virt. eigenvalues -- 3.89956 3.91725 3.93131 3.94487 3.98540 Beta virt. eigenvalues -- 4.07759 4.41951 4.53450 4.62969 4.76417 Beta virt. eigenvalues -- 4.89675 5.40413 6.33463 6.37988 6.38823 Beta virt. eigenvalues -- 6.54306 6.55235 7.13345 7.65088 7.76654 Beta virt. eigenvalues -- 7.94799 23.58150 24.12093 24.15715 24.18426 Beta virt. eigenvalues -- 24.20408 24.32682 48.52890 290.80363 290.92911 Beta virt. eigenvalues -- 291.148291021.13156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.704117 0.164246 -0.958001 -0.489004 -0.025371 0.503022 2 C 0.164246 6.241824 0.164246 -0.203147 -0.354277 -0.203147 3 C -0.958001 0.164246 6.704117 0.503022 -0.025371 -0.489004 4 C -0.489004 -0.203147 0.503022 5.361241 0.539196 0.074907 5 C -0.025371 -0.354277 -0.025371 0.539196 5.189592 0.539196 6 C 0.503022 -0.203147 -0.489004 0.074907 0.539196 5.361241 7 H -0.045746 0.023572 -0.005962 0.016342 -0.046251 0.384725 8 H -0.005962 0.023572 -0.045746 0.384725 -0.046251 0.016342 9 H -0.015659 -0.015540 0.375682 -0.002611 0.006335 -0.004365 10 Br 0.199638 -0.431166 0.199638 0.059090 0.019276 0.059090 11 H 0.375682 -0.015540 -0.015659 -0.004365 0.006335 -0.002611 7 8 9 10 11 1 C -0.045746 -0.005962 -0.015659 0.199638 0.375682 2 C 0.023572 0.023572 -0.015540 -0.431166 -0.015540 3 C -0.005962 -0.045746 0.375682 0.199638 -0.015659 4 C 0.016342 0.384725 -0.002611 0.059090 -0.004365 5 C -0.046251 -0.046251 0.006335 0.019276 0.006335 6 C 0.384725 0.016342 -0.004365 0.059090 -0.002611 7 H 0.544720 -0.000110 0.000054 -0.000160 -0.006561 8 H -0.000110 0.544720 -0.006561 -0.000160 0.000054 9 H 0.000054 -0.006561 0.513938 -0.006324 0.000053 10 Br -0.000160 -0.000160 -0.006324 34.998380 -0.006324 11 H -0.006561 0.000054 0.000053 -0.006324 0.513938 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.112434 -0.019476 0.008450 -0.010851 -0.026436 -0.013718 2 C -0.019476 -0.052881 -0.019476 0.032160 -0.024571 0.032160 3 C 0.008450 -0.019476 0.112434 -0.013718 -0.026436 -0.010851 4 C -0.010851 0.032160 -0.013718 -0.004643 -0.029023 0.046456 5 C -0.026436 -0.024571 -0.026436 -0.029023 1.021028 -0.029023 6 C -0.013718 0.032160 -0.010851 0.046456 -0.029023 -0.004643 7 H -0.020741 -0.000442 -0.001853 -0.006738 0.005125 0.014413 8 H -0.001853 -0.000442 -0.020741 0.014413 0.005125 -0.006738 9 H -0.002018 -0.001012 -0.004870 -0.000096 0.005959 -0.000470 10 Br -0.001062 0.010164 -0.001062 -0.000393 -0.003315 -0.000393 11 H -0.004870 -0.001012 -0.002018 -0.000470 0.005959 -0.000096 7 8 9 10 11 1 C -0.020741 -0.001853 -0.002018 -0.001062 -0.004870 2 C -0.000442 -0.000442 -0.001012 0.010164 -0.001012 3 C -0.001853 -0.020741 -0.004870 -0.001062 -0.002018 4 C -0.006738 0.014413 -0.000096 -0.000393 -0.000470 5 C 0.005125 0.005125 0.005959 -0.003315 0.005959 6 C 0.014413 -0.006738 -0.000470 -0.000393 -0.000096 7 H 0.026228 0.000149 0.000023 0.000059 0.001631 8 H 0.000149 0.026228 0.001631 0.000059 0.000023 9 H 0.000023 0.001631 0.006148 -0.000578 0.000081 10 Br 0.000059 0.000059 -0.000578 -0.001672 -0.000578 11 H 0.001631 0.000023 0.000081 -0.000578 0.006148 Mulliken charges and spin densities: 1 2 1 C -0.406963 0.019858 2 C 0.605356 -0.044829 3 C -0.406963 0.019858 4 C -0.239396 0.027095 5 C 0.197590 0.904392 6 C -0.239396 0.027095 7 H 0.135377 0.017854 8 H 0.135377 0.017854 9 H 0.154999 0.004797 10 Br -0.090978 0.001230 11 H 0.154999 0.004797 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.251964 0.024655 2 C 0.605356 -0.044829 3 C -0.251964 0.024655 4 C -0.104020 0.044949 5 C 0.197590 0.904392 6 C -0.104020 0.044949 10 Br -0.090978 0.001230 Electronic spatial extent (au): = 1131.3729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0684 Tot= 1.0684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3289 YY= -46.9330 ZZ= -53.2275 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1657 YY= 5.2301 ZZ= -1.0644 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 67.2025 XYY= 0.0000 XXY= 0.0000 XXZ= 24.2376 XZZ= 0.0000 YZZ= 0.0000 YYZ= 9.6895 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.8394 YYYY= -268.3001 ZZZZ= -1059.1015 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.2232 XXZZ= -202.2576 YYZZ= -204.0707 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.275114594424D+02 E-N=-7.544848195867D+03 KE= 2.801995379830D+03 Symmetry A1 KE= 2.005622682428D+03 Symmetry A2 KE= 4.561144682899D+01 Symmetry B1 KE= 3.381020977345D+02 Symmetry B2 KE= 4.126591528390D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.04346 48.85487 17.43263 16.29623 2 C(13) -0.01018 -11.44637 -4.08435 -3.81810 3 C(13) 0.04346 48.85487 17.43263 16.29623 4 C(13) 0.01773 19.92901 7.11117 6.64760 5 C(13) 0.49623 557.85463 199.05640 186.08027 6 C(13) 0.01773 19.92901 7.11117 6.64760 7 H(1) 0.01286 57.49214 20.51462 19.17731 8 H(1) 0.01286 57.49214 20.51462 19.17731 9 H(1) 0.00181 8.07246 2.88045 2.69268 10 Br(79) 0.01012 11.37711 4.05964 3.79499 11 H(1) 0.00181 8.07246 2.88045 2.69268 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.013411 -0.037011 0.050422 2 Atom -0.052911 0.019904 0.033007 3 Atom -0.013411 -0.037011 0.050422 4 Atom -0.098629 0.049019 0.049609 5 Atom -0.388629 -0.552954 0.941582 6 Atom -0.098629 0.049019 0.049609 7 Atom -0.012734 0.022990 -0.010256 8 Atom -0.012734 0.022990 -0.010256 9 Atom -0.005199 0.002762 0.002437 10 Atom -0.082220 -0.002338 0.084557 11 Atom -0.005199 0.002762 0.002437 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.007313 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.007313 4 Atom 0.000000 0.000000 0.065003 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.065003 7 Atom 0.000000 0.000000 -0.007434 8 Atom 0.000000 0.000000 0.007434 9 Atom 0.000000 0.000000 0.006738 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 -0.006738 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0376 -5.048 -1.801 -1.684 0.0000 0.9966 0.0828 1 C(13) Bbb -0.0134 -1.800 -0.642 -0.600 1.0000 0.0000 0.0000 Bcc 0.0510 6.848 2.443 2.284 0.0000 -0.0828 0.9966 Baa -0.0529 -7.100 -2.533 -2.368 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0199 2.671 0.953 0.891 0.0000 1.0000 0.0000 Bcc 0.0330 4.429 1.580 1.477 0.0000 0.0000 1.0000 Baa -0.0376 -5.048 -1.801 -1.684 0.0000 0.9966 -0.0828 3 C(13) Bbb -0.0134 -1.800 -0.642 -0.600 1.0000 0.0000 0.0000 Bcc 0.0510 6.848 2.443 2.284 0.0000 0.0828 0.9966 Baa -0.0986 -13.235 -4.723 -4.415 1.0000 0.0000 0.0000 4 C(13) Bbb -0.0157 -2.105 -0.751 -0.702 0.0000 0.7087 -0.7055 Bcc 0.1143 15.340 5.474 5.117 0.0000 0.7055 0.7087 Baa -0.5530 -74.201 -26.477 -24.751 0.0000 1.0000 0.0000 5 C(13) Bbb -0.3886 -52.150 -18.609 -17.395 1.0000 0.0000 0.0000 Bcc 0.9416 126.351 45.085 42.146 0.0000 0.0000 1.0000 Baa -0.0986 -13.235 -4.723 -4.415 1.0000 0.0000 0.0000 6 C(13) Bbb -0.0157 -2.105 -0.751 -0.702 0.0000 0.7087 0.7055 Bcc 0.1143 15.340 5.474 5.117 0.0000 -0.7055 0.7087 Baa -0.0127 -6.794 -2.424 -2.266 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0118 -6.318 -2.255 -2.108 0.0000 0.2087 0.9780 Bcc 0.0246 13.113 4.679 4.374 0.0000 0.9780 -0.2087 Baa -0.0127 -6.794 -2.424 -2.266 1.0000 0.0000 0.0000 8 H(1) Bbb -0.0118 -6.318 -2.255 -2.108 0.0000 -0.2087 0.9780 Bcc 0.0246 13.113 4.679 4.374 0.0000 0.9780 0.2087 Baa -0.0052 -2.774 -0.990 -0.925 1.0000 0.0000 0.0000 9 H(1) Bbb -0.0041 -2.209 -0.788 -0.737 0.0000 -0.6985 0.7156 Bcc 0.0093 4.983 1.778 1.662 0.0000 0.7156 0.6985 Baa -0.0822 -11.029 -3.935 -3.679 1.0000 0.0000 0.0000 10 Br(79) Bbb -0.0023 -0.314 -0.112 -0.105 0.0000 1.0000 0.0000 Bcc 0.0846 11.342 4.047 3.783 0.0000 0.0000 1.0000 Baa -0.0052 -2.774 -0.990 -0.925 1.0000 0.0000 0.0000 11 H(1) Bbb -0.0041 -2.209 -0.788 -0.737 0.0000 0.6985 0.7156 Bcc 0.0093 4.983 1.778 1.662 0.0000 0.7156 -0.6985 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058997946 0.000000000 -0.029454702 2 6 -0.033900588 0.000000000 0.019511881 3 6 -0.004167160 0.000000000 0.065810120 4 6 0.072588875 0.000000000 0.015719848 5 6 0.009460113 0.000000000 -0.005444879 6 6 0.022870453 0.000000000 -0.070662584 7 1 -0.002224309 0.000000000 0.011331899 8 1 -0.010915787 0.000000000 -0.003768963 9 1 -0.002026372 0.000000000 -0.013350069 10 35 -0.003212922 0.000000000 0.001849235 11 1 0.010525642 0.000000000 0.008458214 ------------------------------------------------------------------- Cartesian Forces: Max 0.072588875 RMS 0.025833627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052944167 RMS 0.017595537 Search for a local minimum. Step number 1 out of a maximum of 57 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 --- 0.02850 0.02850 0.02853 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18606 0.22000 0.22839 Eigenvalues --- 0.23884 0.25000 0.33244 0.33244 0.33248 Eigenvalues --- 0.33248 0.50082 0.51147 0.56504 0.56605 Eigenvalues --- 0.56626 0.56709 RFO step: Lambda=-2.69505292D-02 EMin= 2.83909931D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03854560 RMS(Int)= 0.00053850 Iteration 2 RMS(Cart)= 0.00050520 RMS(Int)= 0.00006992 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00006992 ClnCor: largest displacement from symmetrization is 5.79D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53842 0.04941 0.00000 0.08440 0.08431 2.62273 R2 2.53715 0.05294 0.00000 0.08925 0.08925 2.62640 R3 2.08626 -0.01338 0.00000 -0.03723 -0.03723 2.04902 R4 2.53842 0.04941 0.00000 0.08440 0.08431 2.62273 R5 3.57691 0.00371 0.00000 0.01740 0.01740 3.59431 R6 2.53715 0.05294 0.00000 0.08925 0.08925 2.62640 R7 2.08626 -0.01338 0.00000 -0.03723 -0.03723 2.04902 R8 2.53628 0.03634 0.00000 0.06025 0.06035 2.59663 R9 2.08619 -0.01134 0.00000 -0.03154 -0.03154 2.05464 R10 2.53628 0.03634 0.00000 0.06025 0.06035 2.59663 R11 2.08619 -0.01134 0.00000 -0.03154 -0.03154 2.05464 A1 2.09149 -0.00287 0.00000 -0.00744 -0.00755 2.08394 A2 2.11310 -0.00046 0.00000 -0.00639 -0.00634 2.10677 A3 2.07859 0.00332 0.00000 0.01383 0.01389 2.09248 A4 2.09708 0.00471 0.00000 0.02261 0.02241 2.11949 A5 2.09305 -0.00236 0.00000 -0.01131 -0.01120 2.08185 A6 2.09305 -0.00236 0.00000 -0.01131 -0.01120 2.08185 A7 2.09149 -0.00287 0.00000 -0.00744 -0.00755 2.08394 A8 2.11310 -0.00046 0.00000 -0.00639 -0.00634 2.10677 A9 2.07859 0.00332 0.00000 0.01383 0.01389 2.09248 A10 2.09628 -0.00970 0.00000 -0.03931 -0.03923 2.05705 A11 2.09424 0.00256 0.00000 0.00742 0.00738 2.10162 A12 2.09266 0.00714 0.00000 0.03189 0.03185 2.12451 A13 2.09376 0.02043 0.00000 0.07089 0.07115 2.16491 A14 2.09628 -0.00970 0.00000 -0.03931 -0.03923 2.05705 A15 2.09424 0.00256 0.00000 0.00742 0.00738 2.10162 A16 2.09266 0.00714 0.00000 0.03189 0.03185 2.12451 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.052944 0.000450 NO RMS Force 0.017596 0.000300 NO Maximum Displacement 0.115000 0.001800 NO RMS Displacement 0.038441 0.001200 NO Predicted change in Energy=-1.420558D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035643 0.000000 -0.032960 2 6 0 -0.020095 0.000000 1.354842 3 6 0 1.172100 0.000000 2.065412 4 6 0 2.378106 0.000000 1.374634 5 6 0 2.331516 0.000000 0.001345 6 6 0 1.167464 0.000000 -0.728776 7 1 0 1.174508 0.000000 -1.816022 8 1 0 3.321764 0.000000 1.914693 9 1 0 1.170456 0.000000 3.149708 10 35 0 -1.668575 0.000000 2.303644 11 1 0 -0.974037 0.000000 -0.576206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387889 0.000000 3 C 2.421117 1.387889 0.000000 4 C 2.794192 2.398283 1.389830 0.000000 5 C 2.367408 2.713306 2.367408 1.374079 0.000000 6 C 1.389830 2.398283 2.794192 2.426930 1.374079 7 H 2.154942 3.388430 3.881435 3.410123 2.154412 8 H 3.881435 3.388430 2.154942 1.087269 2.154412 9 H 3.403535 2.153823 1.084297 2.146929 3.355629 10 Br 2.850647 1.902028 2.850647 4.151950 4.615335 11 H 1.084297 2.153823 3.403535 3.878485 3.355629 6 7 8 9 10 6 C 0.000000 7 H 1.087269 0.000000 8 H 3.410123 4.304526 0.000000 9 H 3.878485 4.965731 2.480603 0.000000 10 Br 4.151950 5.005474 5.005474 2.962418 0.000000 11 H 2.146929 2.480603 4.965731 4.298986 2.962418 11 11 H 0.000000 Stoichiometry C6H4Br(2) Framework group C2V[C2(CCBr),SGV(C4H4)] Deg. of freedom 10 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 -1.210558 -0.836339 2 6 0 0.000000 0.000000 -0.157527 3 6 0 0.000000 1.210558 -0.836339 4 6 0 0.000000 1.213465 -2.226166 5 6 0 0.000000 0.000000 -2.870834 6 6 0 0.000000 -1.213465 -2.226166 7 1 0 0.000000 -2.152263 -2.774629 8 1 0 0.000000 2.152263 -2.774629 9 1 0 0.000000 2.149493 -0.294028 10 35 0 0.000000 0.000000 1.744501 11 1 0 0.000000 -2.149493 -0.294028 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6681820 1.0361156 0.8759891 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 111 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 42 symmetry adapted cartesian basis functions of B1 symmetry. There are 76 symmetry adapted cartesian basis functions of B2 symmetry. There are 99 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 42 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 239 basis functions, 384 primitive gaussians, 255 cartesian basis functions 38 alpha electrons 37 beta electrons nuclear repulsion energy 420.0049020614 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 239 RedAO= T EigKep= 3.95D-06 NBF= 99 26 42 72 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 99 26 42 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/124553/Gau-13785.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: Alpha Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (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) (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) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (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) (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) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7612 S= 0.5056 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(UM062X) = -2805.08910984 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0013 = 0.0000 = 0.0000 = 0.5000 = 0.7625 S= 0.5062 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7625, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004741735 0.000000000 0.000927275 2 6 0.001000463 0.000000000 -0.000575828 3 6 -0.003183680 0.000000000 0.003634291 4 6 0.008178165 0.000000000 -0.003384527 5 6 -0.005882631 0.000000000 0.003385817 6 6 0.007034615 0.000000000 -0.005371367 7 1 -0.000450551 0.000000000 0.002854025 8 1 -0.002694140 0.000000000 -0.001044061 9 1 -0.001289286 0.000000000 -0.001531064 10 35 0.001352538 0.000000000 -0.000778469 11 1 0.000676242 0.000000000 0.001883908 ------------------------------------------------------------------- Cartesian Forces: Max 0.008178165 RMS 0.002901981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003568103 RMS 0.001452215 Search for a local minimum. Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.36D-02 DEPred=-1.42D-02 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 5.0454D-01 6.9783D-01 Trust test= 9.56D-01 RLast= 2.33D-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 --- 0.02850 0.02850 0.02853 0.15916 0.16000 Eigenvalues --- 0.16000 0.16010 0.18644 0.22000 0.22750 Eigenvalues --- 0.23503 0.25000 0.32754 0.33244 0.33248 Eigenvalues --- 0.33283 0.50640 0.51078 0.55277 0.56504 Eigenvalues --- 0.56711 0.61364 RFO step: Lambda=-2.98023313D-04 EMin= 2.83909931D-02 Quartic linear search produced a step of 0.04367. Iteration 1 RMS(Cart)= 0.00601726 RMS(Int)= 0.00003327 Iteration 2 RMS(Cart)= 0.00004040 RMS(Int)= 0.00000786 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000786 ClnCor: largest displacement from symmetrization is 1.42D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62273 -0.00115 0.00368 -0.00479 -0.00112 2.62161 R2 2.62640 0.00357 0.00390 0.00363 0.00753 2.63393 R3 2.04902 -0.00153 -0.00163 -0.00361 -0.00523 2.04379 R4 2.62273 -0.00115 0.00368 -0.00479 -0.00112 2.62161 R5 3.59431 -0.00156 0.00076 -0.00926 -0.00850 3.58581 R6 2.62640 0.00357 0.00390 0.00363 0.00753 2.63393 R7 2.04902 -0.00153 -0.00163 -0.00361 -0.00523 2.04379 R8 2.59663 -0.00244 0.00264 -0.00657 -0.00393 2.59271 R9 2.05464 -0.00286 -0.00138 -0.00795 -0.00933 2.04531 R10 2.59663 -0.00244 0.00264 -0.00657 -0.00393 2.59271 R11 2.05464 -0.00286 -0.00138 -0.00795 -0.00933 2.04531 A1 2.08394 -0.00084 -0.00033 -0.00296 -0.00331 2.08064 A2 2.10677 -0.00090 -0.00028 -0.00684 -0.00711 2.09966 A3 2.09248 0.00174 0.00061 0.00980 0.01041 2.10289 A4 2.11949 0.00164 0.00098 0.00706 0.00802 2.12750 A5 2.08185 -0.00082 -0.00049 -0.00353 -0.00401 2.07784 A6 2.08185 -0.00082 -0.00049 -0.00353 -0.00401 2.07784 A7 2.08394 -0.00084 -0.00033 -0.00296 -0.00331 2.08064 A8 2.10677 -0.00090 -0.00028 -0.00684 -0.00711 2.09966 A9 2.09248 0.00174 0.00061 0.00980 0.01041 2.10289 A10 2.05705 -0.00175 -0.00171 -0.00685 -0.00855 2.04850 A11 2.10162 0.00043 0.00032 0.00089 0.00121 2.10283 A12 2.12451 0.00132 0.00139 0.00596 0.00734 2.13186 A13 2.16491 0.00354 0.00311 0.01256 0.01570 2.18060 A14 2.05705 -0.00175 -0.00171 -0.00685 -0.00855 2.04850 A15 2.10162 0.00043 0.00032 0.00089 0.00121 2.10283 A16 2.12451 0.00132 0.00139 0.00596 0.00734 2.13186 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003568 0.000450 NO RMS Force 0.001452 0.000300 NO Maximum Displacement 0.020969 0.001800 NO RMS Displacement 0.006008 0.001200 NO Predicted change in Energy=-1.649315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036908 0.000000 -0.034761 2 6 0 -0.015807 0.000000 1.352374 3 6 0 1.173022 0.000000 2.067411 4 6 0 2.382972 0.000000 1.375502 5 6 0 2.325693 0.000000 0.004697 6 6 0 1.169158 0.000000 -0.733419 7 1 0 1.176718 0.000000 -1.815724 8 1 0 3.322617 0.000000 1.912632 9 1 0 1.159360 0.000000 3.148851 10 35 0 -1.660389 0.000000 2.298933 11 1 0 -0.978871 0.000000 -0.566181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387296 0.000000 3 C 2.425501 1.387296 0.000000 4 C 2.800833 2.398891 1.393815 0.000000 5 C 2.362930 2.701639 2.362930 1.372001 0.000000 6 C 1.393815 2.398891 2.800833 2.433288 1.372001 7 H 2.155160 3.385109 3.883137 3.411594 2.152690 8 H 3.883137 3.385109 2.155160 1.082331 2.152690 9 H 3.400948 2.146706 1.081527 2.154530 3.353512 10 Br 2.842853 1.897530 2.842853 4.147468 4.599170 11 H 1.081527 2.146706 3.400948 3.882283 3.353512 6 7 8 9 10 6 C 0.000000 7 H 1.082331 0.000000 8 H 3.411594 4.301805 0.000000 9 H 3.882283 4.964606 2.491570 0.000000 10 Br 4.147468 4.997957 4.997957 2.945054 0.000000 11 H 2.154530 2.491570 4.964606 4.286431 2.945054 11 11 H 0.000000 Stoichiometry C6H4Br(2) Framework group C2V[C2(CCBr),SGV(C4H4)] Deg. of freedom 10 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 -1.212751 -0.831499 2 6 0 0.000000 0.000000 -0.157833 3 6 0 0.000000 1.212751 -0.831499 4 6 0 0.000000 1.216644 -2.225308 5 6 0 0.000000 0.000000 -2.859472 6 6 0 0.000000 -1.216644 -2.225308 7 1 0 0.000000 -2.150902 -2.771754 8 1 0 0.000000 2.150902 -2.771754 9 1 0 0.000000 2.143216 -0.280196 10 35 0 0.000000 0.000000 1.739697 11 1 0 0.000000 -2.143216 -0.280196 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6525355 1.0412673 0.8792910 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 111 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 42 symmetry adapted cartesian basis functions of B1 symmetry. There are 76 symmetry adapted cartesian basis functions of B2 symmetry. There are 99 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 42 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 239 basis functions, 384 primitive gaussians, 255 cartesian basis functions 38 alpha electrons 37 beta electrons nuclear repulsion energy 420.5925458203 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 239 RedAO= T EigKep= 3.98D-06 NBF= 99 26 42 72 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 99 26 42 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/124553/Gau-13785.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: Alpha Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (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) (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) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (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) (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) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7625 S= 0.5062 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(UM062X) = -2805.08929743 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0013 = 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5062 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7623, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221954 0.000000000 0.000635482 2 6 0.001126492 0.000000000 -0.000648366 3 6 -0.000660981 0.000000000 -0.000127298 4 6 0.000725425 0.000000000 -0.001853139 5 6 -0.001705661 0.000000000 0.000981713 6 6 0.001966770 0.000000000 0.000303615 7 1 -0.000070429 0.000000000 -0.000314951 8 1 0.000236954 0.000000000 0.000219106 9 1 -0.000282352 0.000000000 0.000314325 10 35 -0.000700640 0.000000000 0.000403262 11 1 -0.000413622 0.000000000 0.000086251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966770 RMS 0.000687732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001221462 RMS 0.000372989 Search for a local minimum. Step number 3 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.88D-04 DEPred=-1.65D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 8.4853D-01 1.1175D-01 Trust test= 1.14D+00 RLast= 3.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02839 0.02841 0.02843 0.02844 0.02847 Eigenvalues --- 0.02850 0.02850 0.02853 0.14453 0.16000 Eigenvalues --- 0.16000 0.16009 0.19249 0.21271 0.22000 Eigenvalues --- 0.23258 0.25000 0.33244 0.33248 0.33275 Eigenvalues --- 0.35393 0.49486 0.50696 0.53191 0.56503 Eigenvalues --- 0.56711 0.61538 RFO step: Lambda=-1.72796632D-05 EMin= 2.83909931D-02 Quartic linear search produced a step of 0.12142. Iteration 1 RMS(Cart)= 0.00149949 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 ClnCor: largest displacement from symmetrization is 2.10D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62161 -0.00045 -0.00014 -0.00055 -0.00069 2.62092 R2 2.63393 0.00067 0.00091 0.00096 0.00187 2.63580 R3 2.04379 0.00032 -0.00064 0.00136 0.00072 2.04451 R4 2.62161 -0.00045 -0.00014 -0.00055 -0.00069 2.62092 R5 3.58581 0.00081 -0.00103 0.00553 0.00449 3.59031 R6 2.63393 0.00067 0.00091 0.00096 0.00187 2.63580 R7 2.04379 0.00032 -0.00064 0.00136 0.00072 2.04451 R8 2.59271 -0.00122 -0.00048 -0.00206 -0.00253 2.59017 R9 2.04531 0.00031 -0.00113 0.00166 0.00053 2.04584 R10 2.59271 -0.00122 -0.00048 -0.00206 -0.00253 2.59017 R11 2.04531 0.00031 -0.00113 0.00166 0.00053 2.04584 A1 2.08064 -0.00016 -0.00040 -0.00026 -0.00067 2.07997 A2 2.09966 -0.00021 -0.00086 -0.00124 -0.00211 2.09755 A3 2.10289 0.00036 0.00126 0.00151 0.00277 2.10566 A4 2.12750 0.00009 0.00097 0.00030 0.00127 2.12877 A5 2.07784 -0.00004 -0.00049 -0.00015 -0.00063 2.07721 A6 2.07784 -0.00004 -0.00049 -0.00015 -0.00063 2.07721 A7 2.08064 -0.00016 -0.00040 -0.00026 -0.00067 2.07997 A8 2.09966 -0.00021 -0.00086 -0.00124 -0.00211 2.09755 A9 2.10289 0.00036 0.00126 0.00151 0.00277 2.10566 A10 2.04850 -0.00027 -0.00104 -0.00092 -0.00196 2.04654 A11 2.10283 0.00006 0.00015 0.00013 0.00027 2.10310 A12 2.13186 0.00021 0.00089 0.00079 0.00168 2.13354 A13 2.18060 0.00075 0.00191 0.00207 0.00398 2.18458 A14 2.04850 -0.00027 -0.00104 -0.00092 -0.00196 2.04654 A15 2.10283 0.00006 0.00015 0.00013 0.00027 2.10310 A16 2.13186 0.00021 0.00089 0.00079 0.00168 2.13354 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001221 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.005029 0.001800 NO RMS Displacement 0.001500 0.001200 NO Predicted change in Energy=-1.086894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036710 0.000000 -0.035002 2 6 0 -0.014735 0.000000 1.351758 3 6 0 1.173329 0.000000 2.067361 4 6 0 2.384118 0.000000 1.374921 5 6 0 2.324172 0.000000 0.005572 6 6 0 1.170236 0.000000 -0.734119 7 1 0 1.178125 0.000000 -1.816699 8 1 0 3.324167 0.000000 1.911905 9 1 0 1.156699 0.000000 3.149141 10 35 0 -1.661378 0.000000 2.299502 11 1 0 -0.980458 0.000000 -0.564025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386934 0.000000 3 C 2.425721 1.386934 0.000000 4 C 2.801481 2.398965 1.394805 0.000000 5 C 2.361231 2.698649 2.361231 1.370661 0.000000 6 C 1.394805 2.398965 2.801481 2.433426 1.370661 7 H 2.156449 3.385563 3.884063 3.411871 2.152695 8 H 3.884063 3.385563 2.156449 1.082610 2.152695 9 H 3.400440 2.145424 1.081908 2.157409 3.353360 10 Br 2.844197 1.899909 2.844197 4.149806 4.598557 11 H 1.081908 2.145424 3.400440 3.883283 3.353360 6 7 8 9 10 6 C 0.000000 7 H 1.082610 0.000000 8 H 3.411871 4.302091 0.000000 9 H 3.883283 4.965887 2.495731 0.000000 10 Br 4.149806 5.000590 5.000590 2.943373 0.000000 11 H 2.157409 2.495731 4.965887 4.284278 2.943373 11 11 H 0.000000 Stoichiometry C6H4Br(2) Framework group C2V[C2(CCBr),SGV(C4H4)] Deg. of freedom 10 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 -1.212861 -0.832133 2 6 0 0.000000 0.000000 -0.159411 3 6 0 0.000000 1.212861 -0.832133 4 6 0 0.000000 1.216713 -2.226933 5 6 0 0.000000 0.000000 -2.858060 6 6 0 0.000000 -1.216713 -2.226933 7 1 0 0.000000 -2.151046 -2.773802 8 1 0 0.000000 2.151046 -2.773802 9 1 0 0.000000 2.142139 -0.278087 10 35 0 0.000000 0.000000 1.740497 11 1 0 0.000000 -2.142139 -0.278087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6523867 1.0405250 0.8787580 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 111 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 42 symmetry adapted cartesian basis functions of B1 symmetry. There are 76 symmetry adapted cartesian basis functions of B2 symmetry. There are 99 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 42 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 239 basis functions, 384 primitive gaussians, 255 cartesian basis functions 38 alpha electrons 37 beta electrons nuclear repulsion energy 420.4790710861 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 239 RedAO= T EigKep= 3.97D-06 NBF= 99 26 42 72 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 99 26 42 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/124553/Gau-13785.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: Alpha Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (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) (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) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (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) (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) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5061 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(UM062X) = -2805.08930891 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0013 = 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7623, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089606 0.000000000 0.000102974 2 6 0.000313959 0.000000000 -0.000180703 3 6 -0.000134051 0.000000000 0.000025754 4 6 -0.000152872 0.000000000 -0.000272738 5 6 -0.000140200 0.000000000 0.000080694 6 6 0.000159039 0.000000000 0.000269188 7 1 -0.000024524 0.000000000 -0.000100791 8 1 0.000074833 0.000000000 0.000071835 9 1 0.000018253 0.000000000 0.000053321 10 35 0.000012106 0.000000000 -0.000006967 11 1 -0.000036937 0.000000000 -0.000042568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313959 RMS 0.000112578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164083 RMS 0.000062602 Search for a local minimum. Step number 4 out of a maximum of 57 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= -1.15D-05 DEPred=-1.09D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.97D-03 DXNew= 8.4853D-01 2.9905D-02 Trust test= 1.06D+00 RLast= 9.97D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02839 0.02841 0.02843 0.02844 0.02847 Eigenvalues --- 0.02850 0.02850 0.02853 0.14443 0.16000 Eigenvalues --- 0.16000 0.16116 0.19122 0.20937 0.22000 Eigenvalues --- 0.23650 0.25000 0.33244 0.33248 0.33304 Eigenvalues --- 0.34953 0.49170 0.50704 0.53061 0.56503 Eigenvalues --- 0.56711 0.59241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.10769166D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06074 -0.06074 Iteration 1 RMS(Cart)= 0.00019876 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62092 -0.00014 -0.00004 -0.00021 -0.00025 2.62067 R2 2.63580 -0.00005 0.00011 -0.00013 -0.00002 2.63578 R3 2.04451 0.00005 0.00004 0.00012 0.00017 2.04468 R4 2.62092 -0.00014 -0.00004 -0.00021 -0.00025 2.62067 R5 3.59031 -0.00001 0.00027 -0.00025 0.00002 3.59033 R6 2.63580 -0.00005 0.00011 -0.00013 -0.00002 2.63578 R7 2.04451 0.00005 0.00004 0.00012 0.00017 2.04468 R8 2.59017 -0.00016 -0.00015 -0.00020 -0.00036 2.58982 R9 2.04584 0.00010 0.00003 0.00028 0.00031 2.04615 R10 2.59017 -0.00016 -0.00015 -0.00020 -0.00036 2.58982 R11 2.04584 0.00010 0.00003 0.00028 0.00031 2.04615 A1 2.07997 -0.00010 -0.00004 -0.00041 -0.00045 2.07952 A2 2.09755 0.00007 -0.00013 0.00041 0.00029 2.09784 A3 2.10566 0.00003 0.00017 0.00000 0.00016 2.10583 A4 2.12877 0.00013 0.00008 0.00055 0.00063 2.12940 A5 2.07721 -0.00006 -0.00004 -0.00027 -0.00031 2.07689 A6 2.07721 -0.00006 -0.00004 -0.00027 -0.00031 2.07689 A7 2.07997 -0.00010 -0.00004 -0.00041 -0.00045 2.07952 A8 2.09755 0.00007 -0.00013 0.00041 0.00029 2.09784 A9 2.10566 0.00003 0.00017 0.00000 0.00016 2.10583 A10 2.04654 0.00002 -0.00012 0.00015 0.00004 2.04658 A11 2.10310 -0.00004 0.00002 -0.00023 -0.00021 2.10289 A12 2.13354 0.00001 0.00010 0.00008 0.00018 2.13372 A13 2.18458 0.00002 0.00024 -0.00003 0.00021 2.18479 A14 2.04654 0.00002 -0.00012 0.00015 0.00004 2.04658 A15 2.10310 -0.00004 0.00002 -0.00023 -0.00021 2.10289 A16 2.13354 0.00001 0.00010 0.00008 0.00018 2.13372 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000653 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-2.769503D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3869 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3948 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0819 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3869 -DE/DX = -0.0001 ! ! R5 R(2,10) 1.8999 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3948 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0819 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3707 -DE/DX = -0.0002 ! ! R9 R(4,8) 1.0826 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3707 -DE/DX = -0.0002 ! ! R11 R(6,7) 1.0826 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 119.1735 -DE/DX = -0.0001 ! ! A2 A(2,1,11) 120.1809 -DE/DX = 0.0001 ! ! A3 A(6,1,11) 120.6456 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9695 -DE/DX = 0.0001 ! ! A5 A(1,2,10) 119.0152 -DE/DX = -0.0001 ! ! A6 A(3,2,10) 119.0152 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 119.1735 -DE/DX = -0.0001 ! ! A8 A(2,3,9) 120.1809 -DE/DX = 0.0001 ! ! A9 A(4,3,9) 120.6456 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.2582 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.4989 -DE/DX = 0.0 ! ! A12 A(5,4,8) 122.2429 -DE/DX = 0.0 ! ! A13 A(4,5,6) 125.1671 -DE/DX = 0.0 ! ! A14 A(1,6,5) 117.2582 -DE/DX = 0.0 ! ! A15 A(1,6,7) 120.4989 -DE/DX = 0.0 ! ! A16 A(5,6,7) 122.2429 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 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(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(8,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036710 0.000000 -0.035002 2 6 0 -0.014735 0.000000 1.351758 3 6 0 1.173329 0.000000 2.067361 4 6 0 2.384118 0.000000 1.374921 5 6 0 2.324172 0.000000 0.005572 6 6 0 1.170236 0.000000 -0.734119 7 1 0 1.178125 0.000000 -1.816699 8 1 0 3.324167 0.000000 1.911905 9 1 0 1.156699 0.000000 3.149141 10 35 0 -1.661378 0.000000 2.299502 11 1 0 -0.980458 0.000000 -0.564025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386934 0.000000 3 C 2.425721 1.386934 0.000000 4 C 2.801481 2.398965 1.394805 0.000000 5 C 2.361231 2.698649 2.361231 1.370661 0.000000 6 C 1.394805 2.398965 2.801481 2.433426 1.370661 7 H 2.156449 3.385563 3.884063 3.411871 2.152695 8 H 3.884063 3.385563 2.156449 1.082610 2.152695 9 H 3.400440 2.145424 1.081908 2.157409 3.353360 10 Br 2.844197 1.899909 2.844197 4.149806 4.598557 11 H 1.081908 2.145424 3.400440 3.883283 3.353360 6 7 8 9 10 6 C 0.000000 7 H 1.082610 0.000000 8 H 3.411871 4.302091 0.000000 9 H 3.883283 4.965887 2.495731 0.000000 10 Br 4.149806 5.000590 5.000590 2.943373 0.000000 11 H 2.157409 2.495731 4.965887 4.284278 2.943373 11 11 H 0.000000 Stoichiometry C6H4Br(2) Framework group C2V[C2(CCBr),SGV(C4H4)] Deg. of freedom 10 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 -1.212861 -0.832133 2 6 0 0.000000 0.000000 -0.159411 3 6 0 0.000000 1.212861 -0.832133 4 6 0 0.000000 1.216713 -2.226933 5 6 0 0.000000 0.000000 -2.858060 6 6 0 0.000000 -1.216713 -2.226933 7 1 0 0.000000 -2.151046 -2.773802 8 1 0 0.000000 2.151046 -2.773802 9 1 0 0.000000 2.142139 -0.278087 10 35 0 0.000000 0.000000 1.740497 11 1 0 0.000000 -2.142139 -0.278087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6523867 1.0405250 0.8787580 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (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) Beta Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (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 2-A1. Alpha occ. eigenvalues -- -485.32835 -63.32139 -57.14833 -57.14568 -57.14567 Alpha occ. eigenvalues -- -10.61088 -10.58118 -10.57001 -10.56998 -10.56728 Alpha occ. eigenvalues -- -10.56725 -9.01619 -6.84391 -6.83377 -6.83376 Alpha occ. eigenvalues -- -2.87512 -2.87149 -2.87143 -2.86245 -2.86245 Alpha occ. eigenvalues -- -0.99973 -0.91240 -0.87433 -0.82248 -0.72105 Alpha occ. eigenvalues -- -0.68657 -0.59236 -0.55412 -0.54558 -0.51974 Alpha occ. eigenvalues -- -0.47727 -0.45394 -0.44234 -0.38953 -0.35514 Alpha occ. eigenvalues -- -0.33205 -0.32067 -0.30921 Alpha virt. eigenvalues -- -0.00405 0.00040 0.00542 0.01818 0.02244 Alpha virt. eigenvalues -- 0.03691 0.04871 0.05198 0.05621 0.06470 Alpha virt. eigenvalues -- 0.07536 0.07919 0.08850 0.09143 0.11356 Alpha virt. eigenvalues -- 0.12036 0.13005 0.13434 0.14293 0.14380 Alpha virt. eigenvalues -- 0.15306 0.16405 0.17292 0.17613 0.18179 Alpha virt. eigenvalues -- 0.20465 0.20802 0.21048 0.21415 0.21899 Alpha virt. eigenvalues -- 0.22457 0.23774 0.24747 0.25838 0.25948 Alpha virt. eigenvalues -- 0.27203 0.31053 0.32153 0.34589 0.35847 Alpha virt. eigenvalues -- 0.36652 0.38527 0.41041 0.42466 0.43639 Alpha virt. eigenvalues -- 0.44015 0.48431 0.50218 0.50300 0.53280 Alpha virt. eigenvalues -- 0.53456 0.54958 0.55525 0.55594 0.56637 Alpha virt. eigenvalues -- 0.58313 0.60242 0.60627 0.62683 0.62708 Alpha virt. eigenvalues -- 0.62905 0.66223 0.66773 0.67688 0.67936 Alpha virt. eigenvalues -- 0.68975 0.71953 0.72977 0.74246 0.78298 Alpha virt. eigenvalues -- 0.78720 0.80543 0.81398 0.83221 0.85059 Alpha virt. eigenvalues -- 0.86291 0.86333 0.86777 0.87669 0.88293 Alpha virt. eigenvalues -- 0.92766 0.93586 0.95224 1.03186 1.03305 Alpha virt. eigenvalues -- 1.14380 1.14876 1.15035 1.16084 1.23747 Alpha virt. eigenvalues -- 1.25521 1.26284 1.28059 1.31935 1.32905 Alpha virt. eigenvalues -- 1.33090 1.35407 1.36961 1.39714 1.44319 Alpha virt. eigenvalues -- 1.50911 1.51588 1.53186 1.59157 1.60008 Alpha virt. eigenvalues -- 1.60384 1.62052 1.68162 1.77770 1.79559 Alpha virt. eigenvalues -- 1.81903 1.87292 1.92006 1.94422 2.00632 Alpha virt. eigenvalues -- 2.01951 2.03672 2.11248 2.11957 2.16212 Alpha virt. eigenvalues -- 2.28366 2.28841 2.38436 2.39981 2.40122 Alpha virt. eigenvalues -- 2.52054 2.61140 2.67881 2.68038 2.74599 Alpha virt. eigenvalues -- 2.75174 2.76174 2.84602 2.85721 2.87641 Alpha virt. eigenvalues -- 2.88928 2.90337 2.94045 2.99797 3.03061 Alpha virt. eigenvalues -- 3.05792 3.10839 3.15643 3.18759 3.18865 Alpha virt. eigenvalues -- 3.21575 3.23900 3.24951 3.26105 3.28504 Alpha virt. eigenvalues -- 3.34073 3.35995 3.36703 3.37064 3.44411 Alpha virt. eigenvalues -- 3.45846 3.53694 3.55061 3.55926 3.57338 Alpha virt. eigenvalues -- 3.57458 3.58754 3.60381 3.61565 3.68035 Alpha virt. eigenvalues -- 3.72469 3.73797 3.79366 3.82403 3.85710 Alpha virt. eigenvalues -- 3.87940 3.92201 3.92971 3.94596 4.00425 Alpha virt. eigenvalues -- 4.34641 4.46838 4.53047 4.67404 4.79072 Alpha virt. eigenvalues -- 5.22975 6.33397 6.37859 6.38324 6.53667 Alpha virt. eigenvalues -- 6.54278 7.11024 7.64960 7.76240 7.93095 Alpha virt. eigenvalues -- 23.62054 24.04589 24.05640 24.07310 24.09128 Alpha virt. eigenvalues -- 24.17869 48.51462 290.80188 290.92454 291.13127 Alpha virt. eigenvalues -- 1021.11370 Beta occ. eigenvalues -- -485.32835 -63.32138 -57.14830 -57.14572 -57.14567 Beta occ. eigenvalues -- -10.61125 -10.57124 -10.56921 -10.56917 -10.56733 Beta occ. eigenvalues -- -10.56723 -9.01619 -6.84385 -6.83384 -6.83376 Beta occ. eigenvalues -- -2.87510 -2.87150 -2.87140 -2.86249 -2.86248 Beta occ. eigenvalues -- -0.99353 -0.90545 -0.87040 -0.81078 -0.71625 Beta occ. eigenvalues -- -0.67656 -0.57620 -0.54618 -0.53843 -0.51493 Beta occ. eigenvalues -- -0.47274 -0.44313 -0.43685 -0.38321 -0.35503 Beta occ. eigenvalues -- -0.33243 -0.29979 Beta virt. eigenvalues -- -0.06291 -0.00464 0.00485 0.01119 0.01817 Beta virt. eigenvalues -- 0.02325 0.04021 0.04882 0.05213 0.06359 Beta virt. eigenvalues -- 0.06602 0.07542 0.07968 0.08895 0.09766 Beta virt. eigenvalues -- 0.11422 0.11901 0.12661 0.13430 0.14169 Beta virt. eigenvalues -- 0.14475 0.15423 0.16616 0.17281 0.17604 Beta virt. eigenvalues -- 0.18316 0.20924 0.21434 0.21578 0.21686 Beta virt. eigenvalues -- 0.21904 0.22069 0.24054 0.24560 0.25912 Beta virt. eigenvalues -- 0.26267 0.26781 0.31224 0.32353 0.35339 Beta virt. eigenvalues -- 0.36643 0.36782 0.38600 0.40566 0.42609 Beta virt. eigenvalues -- 0.44056 0.44172 0.46683 0.48805 0.50289 Beta virt. eigenvalues -- 0.53552 0.53569 0.54990 0.55352 0.55761 Beta virt. eigenvalues -- 0.55878 0.57979 0.60360 0.60675 0.62000 Beta virt. eigenvalues -- 0.62725 0.63378 0.65653 0.66561 0.67339 Beta virt. eigenvalues -- 0.68179 0.68565 0.71932 0.72808 0.74308 Beta virt. eigenvalues -- 0.78297 0.78610 0.80484 0.81437 0.83835 Beta virt. eigenvalues -- 0.84444 0.85363 0.86455 0.87722 0.87976 Beta virt. eigenvalues -- 0.88388 0.92409 0.93528 0.95143 1.03144 Beta virt. eigenvalues -- 1.03534 1.14261 1.14497 1.14960 1.16110 Beta virt. eigenvalues -- 1.24178 1.25495 1.26084 1.26370 1.31845 Beta virt. eigenvalues -- 1.32899 1.33338 1.35092 1.36909 1.40338 Beta virt. eigenvalues -- 1.43314 1.50963 1.51901 1.53160 1.58974 Beta virt. eigenvalues -- 1.59741 1.60374 1.61428 1.67157 1.77828 Beta virt. eigenvalues -- 1.79569 1.80888 1.87269 1.92035 1.94174 Beta virt. eigenvalues -- 2.00680 2.01813 2.03669 2.11241 2.11907 Beta virt. eigenvalues -- 2.16086 2.28345 2.29008 2.38526 2.40039 Beta virt. eigenvalues -- 2.40227 2.51997 2.61251 2.68245 2.68684 Beta virt. eigenvalues -- 2.74709 2.75224 2.76365 2.84863 2.86039 Beta virt. eigenvalues -- 2.88086 2.89311 2.89756 2.94184 3.00920 Beta virt. eigenvalues -- 3.03701 3.06430 3.11765 3.16036 3.19179 Beta virt. eigenvalues -- 3.19462 3.22191 3.24202 3.26046 3.27995 Beta virt. eigenvalues -- 3.28236 3.35470 3.36776 3.37574 3.39556 Beta virt. eigenvalues -- 3.44624 3.46525 3.54963 3.55659 3.56569 Beta virt. eigenvalues -- 3.57525 3.57920 3.60022 3.60697 3.62444 Beta virt. eigenvalues -- 3.71116 3.73276 3.74335 3.79306 3.83050 Beta virt. eigenvalues -- 3.86384 3.89767 3.92540 3.92756 3.94907 Beta virt. eigenvalues -- 4.00389 4.36894 4.47170 4.54472 4.67176 Beta virt. eigenvalues -- 4.80974 5.23985 6.33366 6.37830 6.38308 Beta virt. eigenvalues -- 6.53648 6.54272 7.11009 7.64948 7.76237 Beta virt. eigenvalues -- 7.93108 23.62255 24.04583 24.06217 24.07313 Beta virt. eigenvalues -- 24.09322 24.18039 48.51458 290.80180 290.92454 Beta virt. eigenvalues -- 291.131341021.11370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.527283 0.171767 -0.799084 -0.392889 -0.004134 0.386117 2 C 0.171767 6.023902 0.171767 -0.112323 -0.351245 -0.112323 3 C -0.799084 0.171767 6.527283 0.386117 -0.004134 -0.392889 4 C -0.392889 -0.112323 0.386117 5.307379 0.544505 0.101305 5 C -0.004134 -0.351245 -0.004134 0.544505 5.079953 0.544505 6 C 0.386117 -0.112323 -0.392889 0.101305 0.544505 5.307379 7 H -0.036169 0.012109 -0.001283 0.006044 -0.027757 0.379091 8 H -0.001283 0.012109 -0.036169 0.379091 -0.027757 0.006044 9 H -0.018306 -0.014676 0.376048 -0.002425 0.003910 0.000491 10 Br 0.192463 -0.400703 0.192463 0.045658 0.024675 0.045658 11 H 0.376048 -0.014676 -0.018306 0.000491 0.003910 -0.002425 7 8 9 10 11 1 C -0.036169 -0.001283 -0.018306 0.192463 0.376048 2 C 0.012109 0.012109 -0.014676 -0.400703 -0.014676 3 C -0.001283 -0.036169 0.376048 0.192463 -0.018306 4 C 0.006044 0.379091 -0.002425 0.045658 0.000491 5 C -0.027757 -0.027757 0.003910 0.024675 0.003910 6 C 0.379091 0.006044 0.000491 0.045658 -0.002425 7 H 0.530643 -0.000038 0.000047 0.000002 -0.003386 8 H -0.000038 0.530643 -0.003386 0.000002 0.000047 9 H 0.000047 -0.003386 0.506987 -0.005223 0.000032 10 Br 0.000002 0.000002 -0.005223 35.002952 -0.005223 11 H -0.003386 0.000047 0.000032 -0.005223 0.506987 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.126977 -0.024034 0.008437 -0.009689 -0.023384 -0.015576 2 C -0.024034 -0.035485 -0.024034 0.034387 -0.037301 0.034387 3 C 0.008437 -0.024034 0.126977 -0.015576 -0.023384 -0.009689 4 C -0.009689 0.034387 -0.015576 -0.002969 -0.035024 0.035273 5 C -0.023384 -0.037301 -0.023384 -0.035024 1.047139 -0.035024 6 C -0.015576 0.034387 -0.009689 0.035273 -0.035024 -0.002969 7 H -0.019152 0.000355 -0.001967 -0.005171 0.000060 0.016341 8 H -0.001967 0.000355 -0.019152 0.016341 0.000060 -0.005171 9 H -0.001486 -0.001359 -0.005680 -0.000022 0.006142 -0.000692 10 Br -0.000180 0.008066 -0.000180 -0.000569 -0.002308 -0.000569 11 H -0.005680 -0.001359 -0.001486 -0.000692 0.006142 -0.000022 7 8 9 10 11 1 C -0.019152 -0.001967 -0.001486 -0.000180 -0.005680 2 C 0.000355 0.000355 -0.001359 0.008066 -0.001359 3 C -0.001967 -0.019152 -0.005680 -0.000180 -0.001486 4 C -0.005171 0.016341 -0.000022 -0.000569 -0.000692 5 C 0.000060 0.000060 0.006142 -0.002308 0.006142 6 C 0.016341 -0.005171 -0.000692 -0.000569 -0.000022 7 H 0.023529 0.000115 0.000021 0.000084 0.001438 8 H 0.000115 0.023529 0.001438 0.000084 0.000021 9 H 0.000021 0.001438 0.006820 -0.000388 0.000084 10 Br 0.000084 0.000084 -0.000388 -0.002916 -0.000388 11 H 0.001438 0.000021 0.000084 -0.000388 0.006820 Mulliken charges and spin densities: 1 2 1 C -0.401814 0.034265 2 C 0.614292 -0.046022 3 C -0.401814 0.034265 4 C -0.262953 0.016289 5 C 0.213570 0.903118 6 C -0.262953 0.016289 7 H 0.140697 0.015652 8 H 0.140697 0.015652 9 H 0.156501 0.004878 10 Br -0.092725 0.000737 11 H 0.156501 0.004878 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.245312 0.039143 2 C 0.614292 -0.046022 3 C -0.245312 0.039143 4 C -0.122256 0.031941 5 C 0.213570 0.903118 6 C -0.122256 0.031941 10 Br -0.092725 0.000737 Electronic spatial extent (au): = 1160.6600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0482 Tot= 1.0482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9161 YY= -46.3821 ZZ= -53.3656 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6948 YY= 5.8392 ZZ= -1.1444 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 68.7319 XYY= 0.0000 XXY= 0.0000 XXZ= 25.2764 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.5207 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -68.4614 YYYY= -279.5441 ZZZZ= -1085.0378 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.6370 XXZZ= -207.9371 YYZZ= -205.2597 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.204790710861D+02 E-N=-7.530295094252D+03 KE= 2.801410163787D+03 Symmetry A1 KE= 2.005414719526D+03 Symmetry A2 KE= 4.556533311116D+01 Symmetry B1 KE= 3.380598904535D+02 Symmetry B2 KE= 4.123702206966D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.04700 52.83170 18.85166 17.62276 2 C(13) -0.01115 -12.53177 -4.47165 -4.18015 3 C(13) 0.04700 52.83170 18.85166 17.62276 4 C(13) 0.01574 17.69042 6.31238 5.90089 5 C(13) 0.45382 510.18366 182.04621 170.17895 6 C(13) 0.01574 17.69042 6.31238 5.90089 7 H(1) 0.01115 49.83460 17.78222 16.62303 8 H(1) 0.01115 49.83460 17.78222 16.62303 9 H(1) 0.00227 10.16305 3.62643 3.39003 10 Br(79) 0.00920 10.34110 3.68996 3.44942 11 H(1) 0.00227 10.16305 3.62643 3.39003 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010031 -0.039656 0.049687 2 Atom -0.056319 0.021283 0.035037 3 Atom -0.010031 -0.039656 0.049687 4 Atom -0.100694 0.058408 0.042286 5 Atom -0.394834 -0.568961 0.963795 6 Atom -0.100694 0.058408 0.042286 7 Atom -0.012405 0.022284 -0.009878 8 Atom -0.012405 0.022284 -0.009878 9 Atom -0.005385 0.003178 0.002207 10 Atom -0.081727 0.002936 0.078792 11 Atom -0.005385 0.003178 0.002207 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.007725 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.007725 4 Atom 0.000000 0.000000 0.059334 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.059334 7 Atom 0.000000 0.000000 -0.007146 8 Atom 0.000000 0.000000 0.007146 9 Atom 0.000000 0.000000 0.007246 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 -0.007246 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0403 -5.410 -1.931 -1.805 0.0000 0.9963 0.0855 1 C(13) Bbb -0.0100 -1.346 -0.480 -0.449 1.0000 0.0000 0.0000 Bcc 0.0504 6.757 2.411 2.254 0.0000 -0.0855 0.9963 Baa -0.0563 -7.558 -2.697 -2.521 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0213 2.856 1.019 0.953 0.0000 1.0000 0.0000 Bcc 0.0350 4.702 1.678 1.568 0.0000 0.0000 1.0000 Baa -0.0403 -5.410 -1.931 -1.805 0.0000 0.9963 -0.0855 3 C(13) Bbb -0.0100 -1.346 -0.480 -0.449 1.0000 0.0000 0.0000 Bcc 0.0504 6.757 2.411 2.254 0.0000 0.0855 0.9963 Baa -0.1007 -13.512 -4.821 -4.507 1.0000 0.0000 0.0000 4 C(13) Bbb -0.0095 -1.279 -0.456 -0.427 0.0000 -0.6578 0.7532 Bcc 0.1102 14.791 5.278 4.934 0.0000 0.7532 0.6578 Baa -0.5690 -76.349 -27.243 -25.467 0.0000 1.0000 0.0000 5 C(13) Bbb -0.3948 -52.983 -18.906 -17.673 1.0000 0.0000 0.0000 Bcc 0.9638 129.332 46.149 43.141 0.0000 0.0000 1.0000 Baa -0.1007 -13.512 -4.821 -4.507 1.0000 0.0000 0.0000 6 C(13) Bbb -0.0095 -1.279 -0.456 -0.427 0.0000 0.6578 0.7532 Bcc 0.1102 14.791 5.278 4.934 0.0000 0.7532 -0.6578 Baa -0.0124 -6.619 -2.362 -2.208 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0114 -6.080 -2.169 -2.028 0.0000 0.2076 0.9782 Bcc 0.0238 12.699 4.531 4.236 0.0000 0.9782 -0.2076 Baa -0.0124 -6.619 -2.362 -2.208 1.0000 0.0000 0.0000 8 H(1) Bbb -0.0114 -6.080 -2.169 -2.028 0.0000 -0.2076 0.9782 Bcc 0.0238 12.699 4.531 4.236 0.0000 0.9782 0.2076 Baa -0.0054 -2.873 -1.025 -0.958 1.0000 0.0000 0.0000 9 H(1) Bbb -0.0046 -2.438 -0.870 -0.813 0.0000 -0.6831 0.7304 Bcc 0.0100 5.312 1.895 1.772 0.0000 0.7304 0.6831 Baa -0.0817 -10.963 -3.912 -3.657 1.0000 0.0000 0.0000 10 Br(79) Bbb 0.0029 0.394 0.141 0.131 0.0000 1.0000 0.0000 Bcc 0.0788 10.569 3.771 3.525 0.0000 0.0000 1.0000 Baa -0.0054 -2.873 -1.025 -0.958 1.0000 0.0000 0.0000 11 H(1) Bbb -0.0046 -2.438 -0.870 -0.813 0.0000 0.6831 0.7304 Bcc 0.0100 5.312 1.895 1.772 0.0000 0.7304 -0.6831 --------------------------------------------------------------------------------- B after Tr= 0.014884 0.000000 -0.008567 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,4,B7,5,A6,6,D5,0 H,3,B8,4,A7,5,D6,0 Br,2,B9,1,A8,6,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.38693358 B2=1.38693358 B3=1.39480546 B4=1.3706611 B5=1.39480546 B6=1.08260971 B7=1.08260971 B8=1.08190819 B9=1.89990858 B10=1.08190819 A1=121.96952022 A2=119.17348537 A3=117.25820418 A4=119.17348537 A5=120.49888969 A6=122.24290612 A7=120.64559305 A8=119.01523989 A9=120.18092158 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. 1\1\GINC-COMPUTE-0-15\FOpt\UM062X\6-311+G(2d,p)\C6H4Br1(2)\ZDANOVSKAIA \23-May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Bro mobenzene radical\\0,2\C,-0.0367102728,0.0000000085,-0.035001866\C,-0. 0147354194,0.0000000092,1.351757612\C,1.1733290631,0.0000000153,2.0673 605254\C,2.3841182231,0.0000000208,1.3749214502\C,2.3241722747,0.00000 00198,0.0055718524\C,1.1702355333,0.0000000139,-0.7341185116\H,1.17812 53131,0.0000000135,-1.8166994724\H,3.324167377,0.0000000256,1.91190503 81\H,1.1566985475,0.0000000157,3.149140887\Br,-1.6613782877,0.00000000 18,2.2995022306\H,-0.9804578406,0.0000000037,-0.5640253562\\Version=EM 64L-G09RevD.01\State=2-A1\HF=-2805.0893089\S2=0.762264\S2-1=0.\S2A=0.7 50067\RMSD=3.399e-09\RMSF=1.126e-04\Dipole=0.3574058,0.,-0.2057091\Qua drupole=0.4411868,-3.4904811,3.0492943,0.,2.2447472,0.\PG=C02V [C2(C1C 1Br1),SGV(C4H4)]\\@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 18 minutes 59.6 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue May 23 09:11:42 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/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=2,140=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-13362/124553/Gau-13785.chk" -------------------- Bromobenzene radical -------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.0367102724,0.0000000046,-0.035001866 C,0,-0.0147354191,0.0000000054,1.3517576121 C,0,1.1733290634,0.0000000114,2.0673605254 C,0,2.3841182235,0.0000000169,1.3749214503 C,0,2.324172275,0.000000016,0.0055718525 C,0,1.1702355336,0.0000000101,-0.7341185115 H,0,1.1781253134,0.0000000096,-1.8166994724 H,0,3.3241673774,0.0000000217,1.9119050381 H,0,1.1566985478,0.0000000119,3.149140887 Br,0,-1.6613782874,-0.0000000021,2.2995022307 H,0,-0.9804578403,-0.0000000002,-0.5640253561 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3869 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3869 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.8999 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3948 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3707 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0826 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3707 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.1735 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 120.1809 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 120.6456 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.9695 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.0152 calculate D2E/DX2 analytically ! ! A6 A(3,2,10) 119.0152 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.1735 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1809 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.6456 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.2582 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.4989 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 122.2429 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 125.1671 calculate D2E/DX2 analytically ! ! A14 A(1,6,5) 117.2582 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 120.4989 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 122.2429 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) 180.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,10) 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(11,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 180.0 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(8,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036710 0.000000 -0.035002 2 6 0 -0.014735 0.000000 1.351758 3 6 0 1.173329 0.000000 2.067361 4 6 0 2.384118 0.000000 1.374921 5 6 0 2.324172 0.000000 0.005572 6 6 0 1.170236 0.000000 -0.734119 7 1 0 1.178125 0.000000 -1.816699 8 1 0 3.324167 0.000000 1.911905 9 1 0 1.156699 0.000000 3.149141 10 35 0 -1.661378 0.000000 2.299502 11 1 0 -0.980458 0.000000 -0.564025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386934 0.000000 3 C 2.425721 1.386934 0.000000 4 C 2.801481 2.398965 1.394805 0.000000 5 C 2.361231 2.698649 2.361231 1.370661 0.000000 6 C 1.394805 2.398965 2.801481 2.433426 1.370661 7 H 2.156449 3.385563 3.884063 3.411871 2.152695 8 H 3.884063 3.385563 2.156449 1.082610 2.152695 9 H 3.400440 2.145424 1.081908 2.157409 3.353360 10 Br 2.844197 1.899909 2.844197 4.149806 4.598557 11 H 1.081908 2.145424 3.400440 3.883283 3.353360 6 7 8 9 10 6 C 0.000000 7 H 1.082610 0.000000 8 H 3.411871 4.302091 0.000000 9 H 3.883283 4.965887 2.495731 0.000000 10 Br 4.149806 5.000590 5.000590 2.943373 0.000000 11 H 2.157409 2.495731 4.965887 4.284278 2.943373 11 11 H 0.000000 Stoichiometry C6H4Br(2) Framework group C2V[C2(CCBr),SGV(C4H4)] Deg. of freedom 10 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 -1.212861 -0.832133 2 6 0 0.000000 0.000000 -0.159411 3 6 0 0.000000 1.212861 -0.832133 4 6 0 0.000000 1.216713 -2.226933 5 6 0 0.000000 0.000000 -2.858060 6 6 0 0.000000 -1.216713 -2.226933 7 1 0 0.000000 -2.151046 -2.773802 8 1 0 0.000000 2.151046 -2.773802 9 1 0 0.000000 2.142139 -0.278087 10 35 0 0.000000 0.000000 1.740497 11 1 0 0.000000 -2.142139 -0.278087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6523867 1.0405250 0.8787580 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 111 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 42 symmetry adapted cartesian basis functions of B1 symmetry. There are 76 symmetry adapted cartesian basis functions of B2 symmetry. There are 99 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 42 symmetry adapted basis functions of B1 symmetry. There are 72 symmetry adapted basis functions of B2 symmetry. 239 basis functions, 384 primitive gaussians, 255 cartesian basis functions 38 alpha electrons 37 beta electrons nuclear repulsion energy 420.4790710861 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 239 RedAO= T EigKep= 3.97D-06 NBF= 99 26 42 72 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 99 26 42 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/124553/Gau-13785.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: Alpha Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (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) Beta Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5061 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(UM062X) = -2805.08930891 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0013 = 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7623, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 239 NBasis= 239 NAE= 38 NBE= 37 NFC= 0 NFV= 0 NROrb= 239 NOA= 38 NOB= 37 NVA= 201 NVB= 202 **** Warning!!: The largest alpha MO coefficient is 0.14101727D+03 **** Warning!!: The largest beta MO coefficient is 0.13258668D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 6.30D-14 4.17D-09 XBig12= 1.61D+02 4.92D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.30D-14 4.17D-09 XBig12= 2.41D+01 1.12D+00. 24 vectors produced by pass 2 Test12= 6.30D-14 4.17D-09 XBig12= 6.55D-01 1.51D-01. 24 vectors produced by pass 3 Test12= 6.30D-14 4.17D-09 XBig12= 2.43D-02 3.39D-02. 24 vectors produced by pass 4 Test12= 6.30D-14 4.17D-09 XBig12= 7.40D-04 5.52D-03. 24 vectors produced by pass 5 Test12= 6.30D-14 4.17D-09 XBig12= 1.60D-05 6.96D-04. 24 vectors produced by pass 6 Test12= 6.30D-14 4.17D-09 XBig12= 2.21D-07 5.36D-05. 23 vectors produced by pass 7 Test12= 6.30D-14 4.17D-09 XBig12= 1.94D-09 6.74D-06. 10 vectors produced by pass 8 Test12= 6.30D-14 4.17D-09 XBig12= 1.48D-11 4.65D-07. 6 vectors produced by pass 9 Test12= 6.30D-14 4.17D-09 XBig12= 3.42D-13 1.67D-07. 5 vectors produced by pass 10 Test12= 6.30D-14 4.17D-09 XBig12= 3.94D-14 5.47D-08. 4 vectors produced by pass 11 Test12= 6.30D-14 4.17D-09 XBig12= 4.40D-15 1.19D-08. 4 vectors produced by pass 12 Test12= 6.30D-14 4.17D-09 XBig12= 3.16D-15 1.37D-08. 4 vectors produced by pass 13 Test12= 6.30D-14 4.17D-09 XBig12= 1.79D-15 8.16D-09. 4 vectors produced by pass 14 Test12= 6.30D-14 4.17D-09 XBig12= 1.97D-15 6.83D-09. 4 vectors produced by pass 15 Test12= 6.30D-14 4.17D-09 XBig12= 1.97D-15 8.27D-09. 4 vectors produced by pass 16 Test12= 6.30D-14 4.17D-09 XBig12= 1.91D-15 7.26D-09. 2 vectors produced by pass 17 Test12= 6.30D-14 4.17D-09 XBig12= 1.16D-15 5.27D-09. 2 vectors produced by pass 18 Test12= 6.30D-14 4.17D-09 XBig12= 9.02D-16 4.51D-09. 2 vectors produced by pass 19 Test12= 6.30D-14 4.17D-09 XBig12= 1.23D-15 7.51D-09. 1 vectors produced by pass 20 Test12= 6.30D-14 4.17D-09 XBig12= 1.30D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 243 with 24 vectors. Isotropic polarizability for W= 0.000000 85.15 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: Alpha Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (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) Beta Orbitals: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A2) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (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 2-A1. Alpha occ. eigenvalues -- -485.32835 -63.32139 -57.14833 -57.14568 -57.14567 Alpha occ. eigenvalues -- -10.61088 -10.58118 -10.57001 -10.56998 -10.56728 Alpha occ. eigenvalues -- -10.56725 -9.01619 -6.84391 -6.83377 -6.83376 Alpha occ. eigenvalues -- -2.87512 -2.87149 -2.87143 -2.86245 -2.86245 Alpha occ. eigenvalues -- -0.99973 -0.91240 -0.87433 -0.82248 -0.72105 Alpha occ. eigenvalues -- -0.68657 -0.59236 -0.55412 -0.54558 -0.51974 Alpha occ. eigenvalues -- -0.47727 -0.45394 -0.44234 -0.38953 -0.35514 Alpha occ. eigenvalues -- -0.33205 -0.32067 -0.30921 Alpha virt. eigenvalues -- -0.00405 0.00040 0.00542 0.01818 0.02244 Alpha virt. eigenvalues -- 0.03691 0.04871 0.05198 0.05621 0.06470 Alpha virt. eigenvalues -- 0.07536 0.07919 0.08850 0.09143 0.11356 Alpha virt. eigenvalues -- 0.12036 0.13005 0.13434 0.14293 0.14380 Alpha virt. eigenvalues -- 0.15306 0.16405 0.17292 0.17613 0.18179 Alpha virt. eigenvalues -- 0.20465 0.20802 0.21048 0.21415 0.21899 Alpha virt. eigenvalues -- 0.22457 0.23774 0.24747 0.25838 0.25948 Alpha virt. eigenvalues -- 0.27203 0.31053 0.32153 0.34589 0.35847 Alpha virt. eigenvalues -- 0.36652 0.38527 0.41041 0.42466 0.43639 Alpha virt. eigenvalues -- 0.44015 0.48431 0.50218 0.50300 0.53280 Alpha virt. eigenvalues -- 0.53456 0.54958 0.55525 0.55594 0.56637 Alpha virt. eigenvalues -- 0.58313 0.60242 0.60627 0.62683 0.62708 Alpha virt. eigenvalues -- 0.62905 0.66223 0.66773 0.67688 0.67936 Alpha virt. eigenvalues -- 0.68975 0.71953 0.72977 0.74246 0.78298 Alpha virt. eigenvalues -- 0.78720 0.80543 0.81398 0.83221 0.85059 Alpha virt. eigenvalues -- 0.86291 0.86333 0.86777 0.87669 0.88293 Alpha virt. eigenvalues -- 0.92766 0.93586 0.95224 1.03186 1.03305 Alpha virt. eigenvalues -- 1.14380 1.14876 1.15035 1.16084 1.23747 Alpha virt. eigenvalues -- 1.25521 1.26284 1.28059 1.31935 1.32905 Alpha virt. eigenvalues -- 1.33090 1.35407 1.36961 1.39714 1.44319 Alpha virt. eigenvalues -- 1.50911 1.51588 1.53186 1.59157 1.60008 Alpha virt. eigenvalues -- 1.60384 1.62052 1.68162 1.77770 1.79559 Alpha virt. eigenvalues -- 1.81903 1.87292 1.92006 1.94422 2.00632 Alpha virt. eigenvalues -- 2.01951 2.03672 2.11248 2.11957 2.16212 Alpha virt. eigenvalues -- 2.28366 2.28841 2.38436 2.39981 2.40122 Alpha virt. eigenvalues -- 2.52054 2.61140 2.67881 2.68038 2.74599 Alpha virt. eigenvalues -- 2.75174 2.76174 2.84602 2.85721 2.87641 Alpha virt. eigenvalues -- 2.88928 2.90337 2.94045 2.99797 3.03061 Alpha virt. eigenvalues -- 3.05792 3.10839 3.15643 3.18759 3.18865 Alpha virt. eigenvalues -- 3.21575 3.23900 3.24951 3.26105 3.28504 Alpha virt. eigenvalues -- 3.34073 3.35995 3.36703 3.37064 3.44411 Alpha virt. eigenvalues -- 3.45846 3.53694 3.55061 3.55926 3.57338 Alpha virt. eigenvalues -- 3.57458 3.58754 3.60381 3.61565 3.68035 Alpha virt. eigenvalues -- 3.72469 3.73797 3.79366 3.82403 3.85710 Alpha virt. eigenvalues -- 3.87940 3.92201 3.92971 3.94596 4.00425 Alpha virt. eigenvalues -- 4.34641 4.46838 4.53047 4.67404 4.79072 Alpha virt. eigenvalues -- 5.22975 6.33397 6.37859 6.38324 6.53667 Alpha virt. eigenvalues -- 6.54278 7.11024 7.64960 7.76240 7.93095 Alpha virt. eigenvalues -- 23.62054 24.04589 24.05640 24.07310 24.09128 Alpha virt. eigenvalues -- 24.17869 48.51462 290.80188 290.92454 291.13127 Alpha virt. eigenvalues -- 1021.11370 Beta occ. eigenvalues -- -485.32835 -63.32138 -57.14830 -57.14572 -57.14567 Beta occ. eigenvalues -- -10.61125 -10.57124 -10.56921 -10.56917 -10.56733 Beta occ. eigenvalues -- -10.56723 -9.01619 -6.84385 -6.83384 -6.83376 Beta occ. eigenvalues -- -2.87510 -2.87150 -2.87140 -2.86249 -2.86248 Beta occ. eigenvalues -- -0.99353 -0.90545 -0.87040 -0.81078 -0.71625 Beta occ. eigenvalues -- -0.67656 -0.57620 -0.54618 -0.53843 -0.51493 Beta occ. eigenvalues -- -0.47274 -0.44313 -0.43685 -0.38321 -0.35503 Beta occ. eigenvalues -- -0.33243 -0.29979 Beta virt. eigenvalues -- -0.06291 -0.00464 0.00485 0.01119 0.01817 Beta virt. eigenvalues -- 0.02325 0.04021 0.04882 0.05213 0.06359 Beta virt. eigenvalues -- 0.06602 0.07542 0.07968 0.08895 0.09766 Beta virt. eigenvalues -- 0.11422 0.11901 0.12661 0.13430 0.14169 Beta virt. eigenvalues -- 0.14475 0.15423 0.16616 0.17281 0.17604 Beta virt. eigenvalues -- 0.18316 0.20924 0.21434 0.21578 0.21686 Beta virt. eigenvalues -- 0.21904 0.22069 0.24054 0.24560 0.25912 Beta virt. eigenvalues -- 0.26267 0.26781 0.31224 0.32353 0.35339 Beta virt. eigenvalues -- 0.36643 0.36782 0.38600 0.40566 0.42609 Beta virt. eigenvalues -- 0.44056 0.44172 0.46683 0.48805 0.50289 Beta virt. eigenvalues -- 0.53552 0.53569 0.54990 0.55352 0.55761 Beta virt. eigenvalues -- 0.55878 0.57979 0.60360 0.60675 0.62000 Beta virt. eigenvalues -- 0.62725 0.63378 0.65653 0.66561 0.67339 Beta virt. eigenvalues -- 0.68179 0.68565 0.71932 0.72808 0.74308 Beta virt. eigenvalues -- 0.78297 0.78610 0.80484 0.81437 0.83835 Beta virt. eigenvalues -- 0.84444 0.85363 0.86455 0.87722 0.87976 Beta virt. eigenvalues -- 0.88388 0.92409 0.93528 0.95143 1.03144 Beta virt. eigenvalues -- 1.03534 1.14261 1.14497 1.14960 1.16110 Beta virt. eigenvalues -- 1.24178 1.25495 1.26084 1.26370 1.31845 Beta virt. eigenvalues -- 1.32899 1.33338 1.35092 1.36909 1.40338 Beta virt. eigenvalues -- 1.43314 1.50963 1.51901 1.53160 1.58974 Beta virt. eigenvalues -- 1.59741 1.60374 1.61428 1.67157 1.77828 Beta virt. eigenvalues -- 1.79569 1.80888 1.87269 1.92035 1.94174 Beta virt. eigenvalues -- 2.00680 2.01813 2.03669 2.11241 2.11907 Beta virt. eigenvalues -- 2.16086 2.28345 2.29008 2.38526 2.40039 Beta virt. eigenvalues -- 2.40227 2.51997 2.61251 2.68245 2.68684 Beta virt. eigenvalues -- 2.74709 2.75224 2.76365 2.84863 2.86039 Beta virt. eigenvalues -- 2.88086 2.89311 2.89756 2.94184 3.00920 Beta virt. eigenvalues -- 3.03701 3.06430 3.11765 3.16036 3.19179 Beta virt. eigenvalues -- 3.19462 3.22191 3.24202 3.26046 3.27995 Beta virt. eigenvalues -- 3.28236 3.35470 3.36776 3.37574 3.39556 Beta virt. eigenvalues -- 3.44624 3.46525 3.54963 3.55659 3.56569 Beta virt. eigenvalues -- 3.57525 3.57920 3.60022 3.60697 3.62444 Beta virt. eigenvalues -- 3.71116 3.73276 3.74335 3.79306 3.83050 Beta virt. eigenvalues -- 3.86384 3.89767 3.92540 3.92756 3.94907 Beta virt. eigenvalues -- 4.00389 4.36894 4.47170 4.54472 4.67176 Beta virt. eigenvalues -- 4.80974 5.23985 6.33366 6.37830 6.38308 Beta virt. eigenvalues -- 6.53648 6.54272 7.11009 7.64948 7.76237 Beta virt. eigenvalues -- 7.93108 23.62255 24.04583 24.06217 24.07313 Beta virt. eigenvalues -- 24.09322 24.18039 48.51458 290.80180 290.92454 Beta virt. eigenvalues -- 291.131341021.11370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.527283 0.171767 -0.799084 -0.392889 -0.004134 0.386117 2 C 0.171767 6.023902 0.171767 -0.112323 -0.351245 -0.112323 3 C -0.799084 0.171767 6.527283 0.386117 -0.004134 -0.392889 4 C -0.392889 -0.112323 0.386117 5.307379 0.544505 0.101305 5 C -0.004134 -0.351245 -0.004134 0.544505 5.079953 0.544505 6 C 0.386117 -0.112323 -0.392889 0.101305 0.544505 5.307379 7 H -0.036169 0.012109 -0.001283 0.006044 -0.027757 0.379091 8 H -0.001283 0.012109 -0.036169 0.379091 -0.027757 0.006044 9 H -0.018306 -0.014676 0.376048 -0.002425 0.003910 0.000491 10 Br 0.192463 -0.400703 0.192463 0.045658 0.024675 0.045658 11 H 0.376048 -0.014676 -0.018306 0.000491 0.003910 -0.002425 7 8 9 10 11 1 C -0.036169 -0.001283 -0.018306 0.192463 0.376048 2 C 0.012109 0.012109 -0.014676 -0.400703 -0.014676 3 C -0.001283 -0.036169 0.376048 0.192463 -0.018306 4 C 0.006044 0.379091 -0.002425 0.045658 0.000491 5 C -0.027757 -0.027757 0.003910 0.024675 0.003910 6 C 0.379091 0.006044 0.000491 0.045658 -0.002425 7 H 0.530643 -0.000038 0.000047 0.000002 -0.003386 8 H -0.000038 0.530643 -0.003386 0.000002 0.000047 9 H 0.000047 -0.003386 0.506987 -0.005223 0.000032 10 Br 0.000002 0.000002 -0.005223 35.002952 -0.005223 11 H -0.003386 0.000047 0.000032 -0.005223 0.506987 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.126977 -0.024034 0.008437 -0.009689 -0.023384 -0.015576 2 C -0.024034 -0.035485 -0.024034 0.034387 -0.037301 0.034387 3 C 0.008437 -0.024034 0.126977 -0.015576 -0.023384 -0.009689 4 C -0.009689 0.034387 -0.015576 -0.002969 -0.035024 0.035273 5 C -0.023384 -0.037301 -0.023384 -0.035024 1.047139 -0.035024 6 C -0.015576 0.034387 -0.009689 0.035273 -0.035024 -0.002969 7 H -0.019152 0.000355 -0.001967 -0.005171 0.000060 0.016341 8 H -0.001967 0.000355 -0.019152 0.016341 0.000060 -0.005171 9 H -0.001486 -0.001359 -0.005680 -0.000022 0.006142 -0.000692 10 Br -0.000180 0.008066 -0.000180 -0.000569 -0.002308 -0.000569 11 H -0.005680 -0.001359 -0.001486 -0.000692 0.006142 -0.000022 7 8 9 10 11 1 C -0.019152 -0.001967 -0.001486 -0.000180 -0.005680 2 C 0.000355 0.000355 -0.001359 0.008066 -0.001359 3 C -0.001967 -0.019152 -0.005680 -0.000180 -0.001486 4 C -0.005171 0.016341 -0.000022 -0.000569 -0.000692 5 C 0.000060 0.000060 0.006142 -0.002308 0.006142 6 C 0.016341 -0.005171 -0.000692 -0.000569 -0.000022 7 H 0.023529 0.000115 0.000021 0.000084 0.001438 8 H 0.000115 0.023529 0.001438 0.000084 0.000021 9 H 0.000021 0.001438 0.006820 -0.000388 0.000084 10 Br 0.000084 0.000084 -0.000388 -0.002916 -0.000388 11 H 0.001438 0.000021 0.000084 -0.000388 0.006820 Mulliken charges and spin densities: 1 2 1 C -0.401814 0.034265 2 C 0.614292 -0.046022 3 C -0.401814 0.034265 4 C -0.262953 0.016289 5 C 0.213570 0.903118 6 C -0.262953 0.016289 7 H 0.140697 0.015652 8 H 0.140697 0.015652 9 H 0.156501 0.004878 10 Br -0.092725 0.000737 11 H 0.156501 0.004878 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.245312 0.039143 2 C 0.614292 -0.046022 3 C -0.245312 0.039143 4 C -0.122256 0.031941 5 C 0.213570 0.903118 6 C -0.122256 0.031941 10 Br -0.092725 0.000737 APT charges: 1 1 C -0.108801 2 C 0.311757 3 C -0.108801 4 C -0.036226 5 C -0.074266 6 C -0.036226 7 H 0.072529 8 H 0.072529 9 H 0.071602 10 Br -0.235700 11 H 0.071602 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037199 2 C 0.311757 3 C -0.037199 4 C 0.036303 5 C -0.074266 6 C 0.036303 10 Br -0.235700 Electronic spatial extent (au): = 1160.6600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0482 Tot= 1.0482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9161 YY= -46.3821 ZZ= -53.3656 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6948 YY= 5.8392 ZZ= -1.1444 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 68.7319 XYY= 0.0000 XXY= 0.0000 XXZ= 25.2764 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.5208 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -68.4614 YYYY= -279.5441 ZZZZ= -1085.0378 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.6370 XXZZ= -207.9371 YYZZ= -205.2597 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.204790710861D+02 E-N=-7.530295093465D+03 KE= 2.801410163522D+03 Symmetry A1 KE= 2.005414719428D+03 Symmetry A2 KE= 4.556533308089D+01 Symmetry B1 KE= 3.380598904140D+02 Symmetry B2 KE= 4.123702205983D+02 Exact polarizability: 53.260 0.000 87.681 0.000 0.000 114.503 Approx polarizability: 72.384 0.000 122.649 0.000 0.000 140.801 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.04700 52.83167 18.85165 17.62275 2 C(13) -0.01115 -12.53177 -4.47165 -4.18015 3 C(13) 0.04700 52.83167 18.85165 17.62275 4 C(13) 0.01574 17.69043 6.31238 5.90089 5 C(13) 0.45382 510.18367 182.04622 170.17896 6 C(13) 0.01574 17.69043 6.31238 5.90089 7 H(1) 0.01115 49.83459 17.78222 16.62303 8 H(1) 0.01115 49.83459 17.78222 16.62303 9 H(1) 0.00227 10.16307 3.62644 3.39004 10 Br(79) 0.00920 10.34110 3.68996 3.44942 11 H(1) 0.00227 10.16307 3.62644 3.39004 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010031 -0.039656 0.049687 2 Atom -0.056319 0.021283 0.035037 3 Atom -0.010031 -0.039656 0.049687 4 Atom -0.100694 0.058408 0.042286 5 Atom -0.394834 -0.568961 0.963795 6 Atom -0.100694 0.058408 0.042286 7 Atom -0.012405 0.022284 -0.009878 8 Atom -0.012405 0.022284 -0.009878 9 Atom -0.005385 0.003178 0.002207 10 Atom -0.081727 0.002936 0.078792 11 Atom -0.005385 0.003178 0.002207 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.007725 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.007725 4 Atom 0.000000 0.000000 0.059334 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.059334 7 Atom 0.000000 0.000000 -0.007146 8 Atom 0.000000 0.000000 0.007146 9 Atom 0.000000 0.000000 0.007246 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 -0.007246 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0403 -5.410 -1.931 -1.805 0.0000 0.9963 0.0855 1 C(13) Bbb -0.0100 -1.346 -0.480 -0.449 1.0000 0.0000 0.0000 Bcc 0.0504 6.757 2.411 2.254 0.0000 -0.0855 0.9963 Baa -0.0563 -7.558 -2.697 -2.521 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0213 2.856 1.019 0.953 0.0000 1.0000 0.0000 Bcc 0.0350 4.702 1.678 1.568 0.0000 0.0000 1.0000 Baa -0.0403 -5.410 -1.931 -1.805 0.0000 0.9963 -0.0855 3 C(13) Bbb -0.0100 -1.346 -0.480 -0.449 1.0000 0.0000 0.0000 Bcc 0.0504 6.757 2.411 2.254 0.0000 0.0855 0.9963 Baa -0.1007 -13.512 -4.821 -4.507 1.0000 0.0000 0.0000 4 C(13) Bbb -0.0095 -1.279 -0.456 -0.427 0.0000 -0.6578 0.7532 Bcc 0.1102 14.791 5.278 4.934 0.0000 0.7532 0.6578 Baa -0.5690 -76.349 -27.243 -25.467 0.0000 1.0000 0.0000 5 C(13) Bbb -0.3948 -52.983 -18.906 -17.673 1.0000 0.0000 0.0000 Bcc 0.9638 129.332 46.149 43.141 0.0000 0.0000 1.0000 Baa -0.1007 -13.512 -4.821 -4.507 1.0000 0.0000 0.0000 6 C(13) Bbb -0.0095 -1.279 -0.456 -0.427 0.0000 0.6578 0.7532 Bcc 0.1102 14.791 5.278 4.934 0.0000 0.7532 -0.6578 Baa -0.0124 -6.619 -2.362 -2.208 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0114 -6.080 -2.169 -2.028 0.0000 0.2076 0.9782 Bcc 0.0238 12.699 4.531 4.236 0.0000 0.9782 -0.2076 Baa -0.0124 -6.619 -2.362 -2.208 1.0000 0.0000 0.0000 8 H(1) Bbb -0.0114 -6.080 -2.169 -2.028 0.0000 -0.2076 0.9782 Bcc 0.0238 12.699 4.531 4.236 0.0000 0.9782 0.2076 Baa -0.0054 -2.873 -1.025 -0.958 1.0000 0.0000 0.0000 9 H(1) Bbb -0.0046 -2.438 -0.870 -0.813 0.0000 -0.6831 0.7304 Bcc 0.0100 5.312 1.895 1.772 0.0000 0.7304 0.6831 Baa -0.0817 -10.963 -3.912 -3.657 1.0000 0.0000 0.0000 10 Br(79) Bbb 0.0029 0.394 0.141 0.131 0.0000 1.0000 0.0000 Bcc 0.0788 10.569 3.771 3.525 0.0000 0.0000 1.0000 Baa -0.0054 -2.873 -1.025 -0.958 1.0000 0.0000 0.0000 11 H(1) Bbb -0.0046 -2.438 -0.870 -0.813 0.0000 0.6831 0.7304 Bcc 0.0100 5.312 1.895 1.772 0.0000 0.7304 -0.6831 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0113 0.0031 0.0045 9.0811 16.0601 43.0056 Low frequencies --- 186.3182 260.7028 328.0950 Diagonal vibrational polarizability: 5.0050131 0.2251539 3.3955954 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 -- 186.3177 260.6970 328.0950 Red. masses -- 6.9472 5.3000 12.3713 Frc consts -- 0.1421 0.2122 0.7846 IR Inten -- 0.0029 0.0369 1.0567 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.00 0.00 0.00 0.23 0.16 0.00 -0.06 0.27 2 6 0.38 0.00 0.00 0.00 0.30 0.00 0.00 0.00 0.09 3 6 0.32 0.00 0.00 0.00 0.23 -0.16 0.00 0.06 0.27 4 6 -0.09 0.00 0.00 0.00 -0.02 -0.18 0.00 0.05 0.31 5 6 -0.36 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.41 6 6 -0.09 0.00 0.00 0.00 -0.02 0.18 0.00 -0.05 0.31 7 1 -0.23 0.00 0.00 0.00 -0.12 0.34 0.00 -0.01 0.24 8 1 -0.23 0.00 0.00 0.00 -0.12 -0.34 0.00 0.01 0.24 9 1 0.44 0.00 0.00 0.00 0.32 -0.31 0.00 -0.01 0.38 10 35 -0.08 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 -0.27 11 1 0.44 0.00 0.00 0.00 0.32 0.31 0.00 0.01 0.38 4 5 6 A2 B1 B2 Frequencies -- 409.0689 467.4744 612.1008 Red. masses -- 2.8335 3.2602 6.9520 Frc consts -- 0.2794 0.4198 1.5346 IR Inten -- 0.0000 20.2108 0.1095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.00 0.00 -0.05 0.00 0.00 0.00 0.22 -0.25 2 6 0.00 0.00 0.00 0.30 0.00 0.00 0.00 0.15 0.00 3 6 0.21 0.00 0.00 -0.05 0.00 0.00 0.00 0.22 0.25 4 6 -0.20 0.00 0.00 -0.13 0.00 0.00 0.00 -0.25 0.27 5 6 0.00 0.00 0.00 0.27 0.00 0.00 0.00 -0.14 0.00 6 6 0.20 0.00 0.00 -0.13 0.00 0.00 0.00 -0.25 -0.27 7 1 0.46 0.00 0.00 -0.51 0.00 0.00 0.00 -0.34 -0.12 8 1 -0.46 0.00 0.00 -0.51 0.00 0.00 0.00 -0.34 0.12 9 1 0.45 0.00 0.00 -0.37 0.00 0.00 0.00 0.29 0.13 10 35 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 11 1 -0.45 0.00 0.00 -0.37 0.00 0.00 0.00 0.29 -0.13 7 8 9 A1 B1 B1 Frequencies -- 681.7720 694.8699 806.3172 Red. masses -- 7.1463 3.6758 1.3962 Frc consts -- 1.9571 1.0457 0.5348 IR Inten -- 24.0621 0.1301 60.2076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.09 -0.17 0.00 0.00 0.06 0.00 0.00 2 6 0.00 0.00 0.34 0.28 0.00 0.00 -0.10 0.00 0.00 3 6 0.00 -0.24 0.09 -0.17 0.00 0.00 0.06 0.00 0.00 4 6 0.00 -0.26 0.08 0.17 0.00 0.00 0.09 0.00 0.00 5 6 0.00 0.00 -0.39 -0.23 0.00 0.00 -0.06 0.00 0.00 6 6 0.00 0.26 0.08 0.17 0.00 0.00 0.09 0.00 0.00 7 1 0.00 0.05 0.43 0.31 0.00 0.00 -0.57 0.00 0.00 8 1 0.00 -0.05 0.43 0.31 0.00 0.00 -0.57 0.00 0.00 9 1 0.00 -0.10 -0.17 -0.53 0.00 0.00 -0.40 0.00 0.00 10 35 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.10 -0.17 -0.53 0.00 0.00 -0.40 0.00 0.00 10 11 12 A2 B1 A2 Frequencies -- 829.4249 965.7447 982.7480 Red. masses -- 1.2460 1.3624 1.3822 Frc consts -- 0.5050 0.7486 0.7865 IR Inten -- 0.0000 0.5037 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 4 6 0.08 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 7 1 0.52 0.00 0.00 0.42 0.00 0.00 0.46 0.00 0.00 8 1 -0.52 0.00 0.00 0.42 0.00 0.00 -0.46 0.00 0.00 9 1 -0.47 0.00 0.00 -0.55 0.00 0.00 0.52 0.00 0.00 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.47 0.00 0.00 -0.55 0.00 0.00 -0.52 0.00 0.00 13 14 15 A1 A1 A1 Frequencies -- 995.0670 1065.1220 1098.0564 Red. masses -- 7.7517 2.4266 3.1820 Frc consts -- 4.5222 1.6220 2.2605 IR Inten -- 14.5840 11.8143 23.6634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.36 -0.18 0.00 0.02 0.06 0.00 -0.13 0.06 2 6 0.00 0.00 0.27 0.00 0.00 0.05 0.00 0.00 0.35 3 6 0.00 -0.36 -0.18 0.00 -0.02 0.06 0.00 0.13 0.06 4 6 0.00 0.13 -0.10 0.00 0.21 -0.04 0.00 0.06 -0.11 5 6 0.00 0.00 0.41 0.00 0.00 -0.17 0.00 0.00 -0.03 6 6 0.00 -0.13 -0.10 0.00 -0.21 -0.04 0.00 -0.06 -0.11 7 1 0.00 -0.14 -0.07 0.00 -0.44 0.32 0.00 0.14 -0.47 8 1 0.00 0.14 -0.07 0.00 0.44 0.32 0.00 -0.14 -0.47 9 1 0.00 -0.32 -0.26 0.00 -0.17 0.33 0.00 0.33 -0.23 10 35 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 11 1 0.00 0.32 -0.26 0.00 0.17 0.33 0.00 -0.33 -0.23 16 17 18 B2 A1 B2 Frequencies -- 1109.8093 1186.9385 1299.3749 Red. masses -- 1.3834 1.1340 2.2398 Frc consts -- 1.0039 0.9412 2.2281 IR Inten -- 3.9495 0.4701 0.0983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.09 0.00 -0.04 -0.05 0.00 -0.06 -0.09 2 6 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.20 0.00 3 6 0.00 -0.02 -0.09 0.00 0.04 -0.05 0.00 -0.06 0.09 4 6 0.00 -0.02 0.08 0.00 0.02 0.04 0.00 -0.07 -0.14 5 6 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.03 0.00 6 6 0.00 -0.02 -0.08 0.00 -0.02 0.04 0.00 -0.07 0.14 7 1 0.00 0.19 -0.47 0.00 -0.23 0.39 0.00 0.31 -0.52 8 1 0.00 0.19 0.47 0.00 0.23 0.39 0.00 0.31 0.52 9 1 0.00 0.18 -0.44 0.00 0.29 -0.46 0.00 -0.15 0.25 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.18 0.44 0.00 -0.29 -0.46 0.00 -0.15 -0.25 19 20 21 B2 B2 A1 Frequencies -- 1317.0893 1404.8980 1496.6570 Red. masses -- 1.9948 2.9868 2.2492 Frc consts -- 2.0388 3.4734 2.9684 IR Inten -- 1.1144 7.0366 24.6474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.10 0.00 -0.07 0.15 0.00 0.10 0.05 2 6 0.00 0.06 0.00 0.00 0.23 0.00 0.00 0.00 -0.10 3 6 0.00 -0.09 0.10 0.00 -0.07 -0.15 0.00 -0.10 0.05 4 6 0.00 -0.05 -0.04 0.00 -0.07 0.13 0.00 0.13 0.12 5 6 0.00 0.20 0.00 0.00 0.18 0.00 0.00 0.00 -0.12 6 6 0.00 -0.05 0.04 0.00 -0.07 -0.13 0.00 -0.13 0.12 7 1 0.00 -0.20 0.30 0.00 -0.28 0.21 0.00 0.20 -0.45 8 1 0.00 -0.20 -0.30 0.00 -0.28 -0.21 0.00 -0.20 -0.45 9 1 0.00 0.26 -0.50 0.00 -0.40 0.36 0.00 0.16 -0.42 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.26 0.50 0.00 -0.40 -0.36 0.00 -0.16 -0.42 22 23 24 A1 B2 B2 Frequencies -- 1601.9144 1661.3409 3194.7208 Red. masses -- 5.6380 8.0395 1.0879 Frc consts -- 8.5242 13.0737 6.5421 IR Inten -- 21.7404 0.1032 0.2151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.32 0.00 0.23 0.11 0.00 0.02 -0.01 2 6 0.00 0.00 -0.20 0.00 -0.38 0.00 0.00 0.00 0.00 3 6 0.00 -0.11 0.32 0.00 0.23 -0.11 0.00 0.02 0.01 4 6 0.00 -0.06 -0.26 0.00 -0.26 -0.13 0.00 -0.05 0.03 5 6 0.00 0.00 0.12 0.00 0.44 0.00 0.00 0.00 0.00 6 6 0.00 0.06 -0.26 0.00 -0.26 0.13 0.00 -0.05 -0.03 7 1 0.00 -0.20 0.14 0.00 -0.02 -0.31 0.00 0.58 0.34 8 1 0.00 0.20 0.14 0.00 -0.02 0.31 0.00 0.58 -0.34 9 1 0.00 0.30 -0.37 0.00 0.02 0.28 0.00 -0.19 -0.11 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.30 -0.37 0.00 0.02 -0.28 0.00 -0.19 0.11 25 26 27 A1 B2 A1 Frequencies -- 3194.8029 3214.4498 3215.4040 Red. masses -- 1.0895 1.0945 1.0956 Frc consts -- 6.5517 6.6631 6.6736 IR Inten -- 0.0059 0.0041 0.1597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.05 -0.03 0.00 0.05 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 -0.05 -0.03 4 6 0.00 0.05 -0.03 0.00 0.02 -0.01 0.00 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 -0.03 0.00 0.02 0.01 0.00 0.02 0.01 7 1 0.00 0.57 0.33 0.00 -0.18 -0.11 0.00 -0.22 -0.13 8 1 0.00 -0.57 0.33 0.00 -0.18 0.11 0.00 0.22 -0.13 9 1 0.00 0.23 0.13 0.00 -0.58 -0.34 0.00 0.56 0.33 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.23 0.13 0.00 -0.58 0.34 0.00 -0.56 0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 35 and mass 78.91834 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 154.94964 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 319.288351734.452602053.74095 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) 0.27127 0.04994 0.04217 Rotational constants (GHZ): 5.65239 1.04052 0.87876 Zero-point vibrational energy 205041.6 (Joules/Mol) 49.00611 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.07 375.08 472.05 588.56 672.59 (Kelvin) 880.68 980.92 999.76 1160.11 1193.36 1389.49 1413.95 1431.68 1532.47 1579.86 1596.77 1707.74 1869.51 1895.00 2021.33 2153.35 2304.79 2390.30 4596.48 4596.60 4624.87 4626.24 Zero-point correction= 0.078096 (Hartree/Particle) Thermal correction to Energy= 0.083708 Thermal correction to Enthalpy= 0.084652 Thermal correction to Gibbs Free Energy= 0.047353 Sum of electronic and zero-point Energies= -2805.011213 Sum of electronic and thermal Energies= -2805.005601 Sum of electronic and thermal Enthalpies= -2805.004656 Sum of electronic and thermal Free Energies= -2805.041956 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.528 20.747 78.504 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 41.023 Rotational 0.889 2.981 27.144 Vibrational 50.750 14.785 8.959 Vibration 1 0.632 1.859 2.264 Vibration 2 0.669 1.745 1.657 Vibration 3 0.711 1.619 1.269 Vibration 4 0.773 1.451 0.930 Vibration 5 0.825 1.322 0.745 Vibration 6 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.165721D-21 -21.780623 -50.151738 Total V=0 0.138377D+15 14.141065 32.561005 Vib (Bot) 0.572590D-35 -35.242156 -81.148064 Vib (Bot) 1 0.107561D+01 0.031657 0.072892 Vib (Bot) 2 0.744792D+00 -0.127965 -0.294650 Vib (Bot) 3 0.570154D+00 -0.244008 -0.561849 Vib (Bot) 4 0.432801D+00 -0.363712 -0.837478 Vib (Bot) 5 0.361587D+00 -0.441787 -1.017253 Vib (Bot) 6 0.240906D+00 -0.618153 -1.423350 Vib (V=0) 0.478114D+01 0.679532 1.564680 Vib (V=0) 1 0.168615D+01 0.226896 0.522447 Vib (V=0) 2 0.139706D+01 0.145215 0.334370 Vib (V=0) 3 0.125834D+01 0.099797 0.229791 Vib (V=0) 4 0.116130D+01 0.064944 0.149539 Vib (V=0) 5 0.111705D+01 0.048071 0.110687 Vib (V=0) 6 0.105501D+01 0.023256 0.053550 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.758125D+08 7.879741 18.143774 Rotational 0.190881D+06 5.280762 12.159404 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089600 0.000000000 0.000102975 2 6 0.000313958 0.000000000 -0.000180702 3 6 -0.000134048 0.000000000 0.000025749 4 6 -0.000152873 0.000000000 -0.000272750 5 6 -0.000140217 0.000000000 0.000080703 6 6 0.000159050 0.000000000 0.000269195 7 1 -0.000024525 0.000000000 -0.000100786 8 1 0.000074828 0.000000000 0.000071834 9 1 0.000018253 0.000000000 0.000053321 10 35 0.000012112 0.000000000 -0.000006971 11 1 -0.000036937 0.000000000 -0.000042567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313958 RMS 0.000112580 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164100 RMS 0.000062605 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 --- 0.01785 0.01812 0.01984 0.02615 0.02648 Eigenvalues --- 0.02957 0.03289 0.03478 0.10677 0.10895 Eigenvalues --- 0.11563 0.12214 0.15623 0.17533 0.19053 Eigenvalues --- 0.19530 0.24465 0.27233 0.35907 0.36009 Eigenvalues --- 0.36382 0.36470 0.42799 0.43341 0.47432 Eigenvalues --- 0.49280 0.53238 Angle between quadratic step and forces= 28.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019171 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.18D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62092 -0.00014 0.00000 -0.00032 -0.00032 2.62061 R2 2.63580 -0.00005 0.00000 0.00000 0.00000 2.63580 R3 2.04451 0.00005 0.00000 0.00011 0.00011 2.04462 R4 2.62092 -0.00014 0.00000 -0.00032 -0.00032 2.62061 R5 3.59031 -0.00001 0.00000 0.00025 0.00025 3.59056 R6 2.63580 -0.00005 0.00000 0.00000 0.00000 2.63580 R7 2.04451 0.00005 0.00000 0.00011 0.00011 2.04462 R8 2.59017 -0.00016 0.00000 -0.00037 -0.00037 2.58980 R9 2.04584 0.00010 0.00000 0.00030 0.00030 2.04614 R10 2.59017 -0.00016 0.00000 -0.00037 -0.00037 2.58980 R11 2.04584 0.00010 0.00000 0.00030 0.00030 2.04614 A1 2.07997 -0.00010 0.00000 -0.00051 -0.00051 2.07946 A2 2.09755 0.00007 0.00000 0.00041 0.00041 2.09796 A3 2.10566 0.00003 0.00000 0.00011 0.00011 2.10577 A4 2.12877 0.00013 0.00000 0.00069 0.00069 2.12946 A5 2.07721 -0.00006 0.00000 -0.00035 -0.00035 2.07686 A6 2.07721 -0.00006 0.00000 -0.00035 -0.00035 2.07686 A7 2.07997 -0.00010 0.00000 -0.00051 -0.00051 2.07946 A8 2.09755 0.00007 0.00000 0.00041 0.00041 2.09796 A9 2.10566 0.00003 0.00000 0.00011 0.00011 2.10577 A10 2.04654 0.00002 0.00000 0.00012 0.00012 2.04666 A11 2.10310 -0.00004 0.00000 -0.00028 -0.00028 2.10282 A12 2.13354 0.00001 0.00000 0.00016 0.00016 2.13370 A13 2.18458 0.00002 0.00000 0.00009 0.00009 2.18467 A14 2.04654 0.00002 0.00000 0.00012 0.00012 2.04666 A15 2.10310 -0.00004 0.00000 -0.00028 -0.00028 2.10282 A16 2.13354 0.00001 0.00000 0.00016 0.00016 2.13370 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000714 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-3.037201D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3869 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3948 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0819 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3869 -DE/DX = -0.0001 ! ! R5 R(2,10) 1.8999 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3948 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0819 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3707 -DE/DX = -0.0002 ! ! R9 R(4,8) 1.0826 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3707 -DE/DX = -0.0002 ! ! R11 R(6,7) 1.0826 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 119.1735 -DE/DX = -0.0001 ! ! A2 A(2,1,11) 120.1809 -DE/DX = 0.0001 ! ! A3 A(6,1,11) 120.6456 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9695 -DE/DX = 0.0001 ! ! A5 A(1,2,10) 119.0152 -DE/DX = -0.0001 ! ! A6 A(3,2,10) 119.0152 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 119.1735 -DE/DX = -0.0001 ! ! A8 A(2,3,9) 120.1809 -DE/DX = 0.0001 ! ! A9 A(4,3,9) 120.6456 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.2582 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.4989 -DE/DX = 0.0 ! ! A12 A(5,4,8) 122.2429 -DE/DX = 0.0 ! ! A13 A(4,5,6) 125.1671 -DE/DX = 0.0 ! ! A14 A(1,6,5) 117.2582 -DE/DX = 0.0 ! ! A15 A(1,6,7) 120.4989 -DE/DX = 0.0 ! ! A16 A(5,6,7) 122.2429 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 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(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(8,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-15\Freq\UM062X\6-311+G(2d,p)\C6H4Br1(2)\ZDANOVSKAIA \23-May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X /6-311+G(2d,p) Freq\\Bromobenzene radical\\0,2\C,-0.0367102724,0.00000 00046,-0.035001866\C,-0.0147354191,0.0000000054,1.3517576121\C,1.17332 90634,0.0000000114,2.0673605254\C,2.3841182235,0.0000000169,1.37492145 03\C,2.324172275,0.000000016,0.0055718525\C,1.1702355336,0.0000000101, -0.7341185115\H,1.1781253134,0.0000000096,-1.8166994724\H,3.3241673774 ,0.0000000217,1.9119050381\H,1.1566985478,0.0000000119,3.149140887\Br, -1.6613782874,-0.0000000021,2.2995022307\H,-0.9804578403,-0.0000000002 ,-0.5640253561\\Version=EM64L-G09RevD.01\State=2-A1\HF=-2805.0893089\S 2=0.762264\S2-1=0.\S2A=0.750067\RMSD=1.282e-09\RMSF=1.126e-04\ZeroPoin 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R. BROWNING Job cpu time: 0 days 0 hours 34 minutes 39.2 seconds. File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue May 23 09:14:36 2017.