Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124216/Gau-12115.inp" -scrdir="/scratch/webmo-13362/124216/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12116. 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 14-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; --------------------------- 21. 1-bromo-4-chlorobenzene --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 Cl 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 Br 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.38555 B2 1.38555 B3 1.38654 B4 1.38519 B5 1.38654 B6 1.08021 B7 1.73618 B8 1.08021 B9 1.08006 B10 1.89231 B11 1.08006 A1 121.02758 A2 119.47592 A3 119.49095 A4 119.47592 A5 120.5566 A6 119.48066 A7 119.95245 A8 120.29154 A9 119.48621 A10 120.23255 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3856 estimate D2E/DX2 ! ! R2 R(1,6) 1.3865 estimate D2E/DX2 ! ! R3 R(1,12) 1.0801 estimate D2E/DX2 ! ! R4 R(2,3) 1.3856 estimate D2E/DX2 ! ! R5 R(2,11) 1.8923 estimate D2E/DX2 ! ! R6 R(3,4) 1.3865 estimate D2E/DX2 ! ! R7 R(3,10) 1.0801 estimate D2E/DX2 ! ! R8 R(4,5) 1.3852 estimate D2E/DX2 ! ! R9 R(4,9) 1.0802 estimate D2E/DX2 ! ! R10 R(5,6) 1.3852 estimate D2E/DX2 ! ! R11 R(5,8) 1.7362 estimate D2E/DX2 ! ! R12 R(6,7) 1.0802 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.4759 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.2325 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.2915 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.0276 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.4862 estimate D2E/DX2 ! ! A6 A(3,2,11) 119.4862 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4759 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.2325 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.2915 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.4909 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.5566 estimate D2E/DX2 ! ! A12 A(5,4,9) 119.9525 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.0387 estimate D2E/DX2 ! ! A14 A(4,5,8) 119.4807 estimate D2E/DX2 ! ! A15 A(6,5,8) 119.4807 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.4909 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.5566 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.9525 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.385552 3 6 0 1.187306 0.000000 2.099735 4 6 0 2.394133 0.000000 1.417043 5 6 0 2.393999 0.000000 0.031853 6 6 0 1.207072 0.000000 -0.682259 7 1 0 1.227445 0.000000 -1.762273 8 17 0 3.905299 0.000000 -0.822719 9 1 0 3.330119 0.000000 1.956278 10 1 0 1.172319 0.000000 3.179696 11 35 0 -1.647207 0.000000 2.316973 12 1 0 -0.933164 0.000000 -0.543824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385552 0.000000 3 C 2.412174 1.385552 0.000000 4 C 2.782065 2.394340 1.386543 0.000000 5 C 2.394211 2.750224 2.394211 1.385190 0.000000 6 C 1.386543 2.394340 2.782065 2.411676 1.385190 7 H 2.147610 3.378671 3.862217 3.386622 2.140031 8 Cl 3.991018 4.486404 3.991018 2.701880 1.736180 9 H 3.862217 3.378671 2.147610 1.080206 2.140031 10 H 3.388923 2.143195 1.080064 2.144709 3.376598 11 Br 2.842825 1.892310 2.842825 4.140327 4.642534 12 H 1.080064 2.143195 3.388923 3.862111 3.376598 6 7 8 9 10 6 C 0.000000 7 H 1.080206 0.000000 8 Cl 2.701880 2.837897 0.000000 9 H 3.386622 4.271868 2.837897 0.000000 10 H 3.862111 4.942276 4.846494 2.480494 0.000000 11 Br 4.140327 4.990378 6.378714 4.990378 2.948562 12 H 2.144709 2.480494 4.846494 4.942276 4.277576 11 12 11 Br 0.000000 12 H 2.948562 0.000000 Stoichiometry C6H4BrCl Framework group C2V[C2(ClCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.206087 0.025143 2 6 0 0.000000 0.000000 0.707131 3 6 0 0.000000 -1.206087 0.025143 4 6 0 0.000000 -1.205838 -1.361400 5 6 0 0.000000 0.000000 -2.043093 6 6 0 0.000000 1.205838 -1.361400 7 1 0 0.000000 2.135934 -1.910732 8 17 0 0.000000 0.000000 -3.779273 9 1 0 0.000000 -2.135934 -1.910732 10 1 0 0.000000 -2.138788 0.569760 11 35 0 0.000000 0.000000 2.599441 12 1 0 0.000000 2.138788 0.569760 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7283079 0.4438109 0.4118983 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 130 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 50 symmetry adapted cartesian basis functions of B1 symmetry. There are 84 symmetry adapted cartesian basis functions of B2 symmetry. There are 116 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 50 symmetry adapted basis functions of B1 symmetry. There are 80 symmetry adapted basis functions of B2 symmetry. 274 basis functions, 443 primitive gaussians, 292 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 590.0663680949 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T EigKep= 2.98D-06 NBF= 116 28 50 80 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 116 28 50 80 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (B1) Virtual (A2) (B1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 10412 IAlg= 4 N= 116 NDim= 274 NE2= 978726 trying DSYEV. DSYEVD-2 returned Info= 10412 IAlg= 4 N= 116 NDim= 274 NE2= 978726 trying DSYEV. DSYEVD-2 returned Info= 10412 IAlg= 4 N= 116 NDim= 274 NE2= 978726 trying DSYEV. DSYEVD-2 returned Info= 10412 IAlg= 4 N= 116 NDim= 274 NE2= 978726 trying DSYEV. DSYEVD-2 returned Info= 10412 IAlg= 4 N= 116 NDim= 274 NE2= 978726 trying DSYEV. SCF Done: E(RM062X) = -3265.37820298 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -485.33339-102.68550 -63.32643 -57.15336 -57.15075 Alpha occ. eigenvalues -- -57.15071 -10.62055 -10.61641 -10.57303 -10.57299 Alpha occ. eigenvalues -- -10.57186 -10.57185 -9.82810 -9.02124 -7.55320 Alpha occ. eigenvalues -- -7.54656 -7.54645 -6.84895 -6.83887 -6.83877 Alpha occ. eigenvalues -- -2.88019 -2.87657 -2.87644 -2.86750 -2.86749 Alpha occ. eigenvalues -- -1.02021 -0.96890 -0.90108 -0.87958 -0.81551 Alpha occ. eigenvalues -- -0.73009 -0.69219 -0.60404 -0.56892 -0.55233 Alpha occ. eigenvalues -- -0.52241 -0.50010 -0.49365 -0.44767 -0.43389 Alpha occ. eigenvalues -- -0.43282 -0.38908 -0.37291 -0.35947 -0.33888 Alpha occ. eigenvalues -- -0.30035 Alpha virt. eigenvalues -- -0.00947 -0.00820 0.00197 0.01473 0.02165 Alpha virt. eigenvalues -- 0.02443 0.04109 0.04825 0.04988 0.05518 Alpha virt. eigenvalues -- 0.06496 0.06618 0.07611 0.08526 0.09111 Alpha virt. eigenvalues -- 0.10250 0.10634 0.10902 0.12942 0.13646 Alpha virt. eigenvalues -- 0.14037 0.14564 0.14629 0.14799 0.16434 Alpha virt. eigenvalues -- 0.16443 0.16778 0.19455 0.19663 0.19957 Alpha virt. eigenvalues -- 0.20452 0.21542 0.21626 0.22247 0.23165 Alpha virt. eigenvalues -- 0.24694 0.24722 0.25284 0.26372 0.27287 Alpha virt. eigenvalues -- 0.28476 0.31288 0.31313 0.31577 0.33756 Alpha virt. eigenvalues -- 0.36110 0.38127 0.41053 0.41405 0.42944 Alpha virt. eigenvalues -- 0.43308 0.46256 0.46916 0.47151 0.48815 Alpha virt. eigenvalues -- 0.49673 0.50201 0.50277 0.52333 0.53313 Alpha virt. eigenvalues -- 0.53874 0.54622 0.55454 0.55502 0.58475 Alpha virt. eigenvalues -- 0.58564 0.61251 0.62442 0.63376 0.63413 Alpha virt. eigenvalues -- 0.64425 0.66656 0.67257 0.68191 0.68485 Alpha virt. eigenvalues -- 0.71314 0.71321 0.73527 0.74136 0.78249 Alpha virt. eigenvalues -- 0.79342 0.79615 0.80701 0.80787 0.83349 Alpha virt. eigenvalues -- 0.85204 0.85752 0.85937 0.87740 0.88089 Alpha virt. eigenvalues -- 0.90860 0.92828 0.93330 0.96454 0.97632 Alpha virt. eigenvalues -- 1.00600 1.05193 1.06503 1.14261 1.14477 Alpha virt. eigenvalues -- 1.17769 1.20171 1.22213 1.25486 1.25563 Alpha virt. eigenvalues -- 1.26654 1.31810 1.32508 1.33594 1.34219 Alpha virt. eigenvalues -- 1.35513 1.37380 1.40823 1.50726 1.51679 Alpha virt. eigenvalues -- 1.53561 1.57057 1.59616 1.60534 1.62688 Alpha virt. eigenvalues -- 1.72325 1.77314 1.79132 1.79793 1.84307 Alpha virt. eigenvalues -- 1.86812 1.92111 1.95031 2.00844 2.03180 Alpha virt. eigenvalues -- 2.03630 2.10951 2.15381 2.18417 2.29414 Alpha virt. eigenvalues -- 2.29453 2.31779 2.38388 2.38452 2.40472 Alpha virt. eigenvalues -- 2.41888 2.45972 2.49576 2.52517 2.53665 Alpha virt. eigenvalues -- 2.56830 2.63418 2.64494 2.67497 2.74243 Alpha virt. eigenvalues -- 2.74969 2.77326 2.77526 2.85093 2.85990 Alpha virt. eigenvalues -- 2.86959 2.89003 2.89892 2.96268 2.97343 Alpha virt. eigenvalues -- 3.01062 3.03746 3.09287 3.12054 3.15517 Alpha virt. eigenvalues -- 3.21344 3.22720 3.26290 3.28077 3.29220 Alpha virt. eigenvalues -- 3.33404 3.34505 3.35021 3.38300 3.39284 Alpha virt. eigenvalues -- 3.45282 3.46311 3.49387 3.55599 3.56409 Alpha virt. eigenvalues -- 3.56607 3.57582 3.57954 3.58875 3.62449 Alpha virt. eigenvalues -- 3.63449 3.72233 3.75761 3.81709 3.81979 Alpha virt. eigenvalues -- 3.84997 3.87723 3.92363 3.94423 3.95985 Alpha virt. eigenvalues -- 3.98549 4.06184 4.36121 4.48603 4.55602 Alpha virt. eigenvalues -- 4.69987 4.79499 5.25025 6.32896 6.37521 Alpha virt. eigenvalues -- 6.38073 6.54045 6.54445 7.11635 7.64595 Alpha virt. eigenvalues -- 7.76941 7.93535 10.07585 23.63660 24.05895 Alpha virt. eigenvalues -- 24.06086 24.09837 24.11303 24.18589 25.97578 Alpha virt. eigenvalues -- 26.37073 27.46484 48.52079 216.18958 290.79811 Alpha virt. eigenvalues -- 290.93274 291.136021021.12300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.774689 0.178805 -1.314120 -1.529830 -0.746204 0.475836 2 C 0.178805 7.475145 0.178805 0.047049 -2.117674 0.047049 3 C -1.314120 0.178805 8.774689 0.475836 -0.746204 -1.529830 4 C -1.529830 0.047049 0.475836 13.535786 -1.096363 -5.540575 5 C -0.746204 -2.117674 -0.746204 -1.096363 11.619976 -1.096363 6 C 0.475836 0.047049 -1.529830 -5.540575 -1.096363 13.535786 7 H 0.005825 -0.008483 0.005363 0.017598 0.051232 0.274263 8 Cl 0.109963 0.061366 0.109963 0.390493 -1.105174 0.390493 9 H 0.005363 -0.008483 0.005825 0.274263 0.051232 0.017598 10 H -0.011051 -0.029457 0.389211 -0.020875 0.021510 -0.001831 11 Br 0.206371 -0.524547 0.206371 0.074153 0.052112 0.074153 12 H 0.389211 -0.029457 -0.011051 -0.001831 0.021510 -0.020875 7 8 9 10 11 12 1 C 0.005825 0.109963 0.005363 -0.011051 0.206371 0.389211 2 C -0.008483 0.061366 -0.008483 -0.029457 -0.524547 -0.029457 3 C 0.005363 0.109963 0.005825 0.389211 0.206371 -0.011051 4 C 0.017598 0.390493 0.274263 -0.020875 0.074153 -0.001831 5 C 0.051232 -1.105174 0.051232 0.021510 0.052112 0.021510 6 C 0.274263 0.390493 0.017598 -0.001831 0.074153 -0.020875 7 H 0.505863 -0.008676 -0.000035 0.000019 -0.000341 -0.003297 8 Cl -0.008676 17.096348 -0.008676 -0.000389 -0.000744 -0.000389 9 H -0.000035 -0.008676 0.505863 -0.003297 -0.000341 0.000019 10 H 0.000019 -0.000389 -0.003297 0.504181 -0.006418 0.000055 11 Br -0.000341 -0.000744 -0.000341 -0.006418 35.008263 -0.006418 12 H -0.003297 -0.000389 0.000019 0.000055 -0.006418 0.504181 Mulliken charges: 1 1 C -0.544857 2 C 0.729883 3 C -0.544857 4 C -0.625705 5 C 1.090411 6 C -0.625705 7 H 0.160670 8 Cl -0.034578 9 H 0.160670 10 H 0.158341 11 Br -0.082614 12 H 0.158341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.386516 2 C 0.729883 3 C -0.386516 4 C -0.465035 5 C 1.090411 6 C -0.465035 8 Cl -0.034578 11 Br -0.082614 Electronic spatial extent (au): = 2257.3849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0704 Tot= 0.0704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1886 YY= -58.8238 ZZ= -70.8490 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9014 YY= 7.4633 ZZ= -4.5619 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 83.1333 XYY= 0.0000 XXY= 0.0000 XXZ= 24.6005 XZZ= 0.0000 YZZ= 0.0000 YYZ= 17.7777 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -81.4582 YYYY= -288.7552 ZZZZ= -2181.3215 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3244 XXZZ= -394.6505 YYZZ= -415.6414 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.900663680949D+02 E-N=-8.963505072092D+03 KE= 3.260739344390D+03 Symmetry A1 KE= 2.372795114029D+03 Symmetry A2 KE= 4.557063665898D+01 Symmetry B1 KE= 3.839995862273D+02 Symmetry B2 KE= 4.583740074740D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061995 0.000000000 0.000865971 2 6 0.001568683 0.000000000 -0.000887020 3 6 -0.000774022 0.000000000 -0.000393240 4 6 -0.000088000 0.000000000 -0.000573622 5 6 -0.001962805 0.000000000 0.001109878 6 6 0.000446188 0.000000000 0.000371082 7 1 -0.000036618 0.000000000 -0.000991649 8 17 0.002181224 0.000000000 -0.001233384 9 1 0.000830888 0.000000000 0.000542525 10 1 0.000012241 0.000000000 0.000959885 11 35 -0.001299549 0.000000000 0.000734837 12 1 -0.000816235 0.000000000 -0.000505263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181224 RMS 0.000796404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002505788 RMS 0.000508314 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02272 0.02272 0.02274 0.02274 0.02277 Eigenvalues --- 0.02277 0.02280 0.02283 0.02285 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18632 0.22000 Eigenvalues --- 0.22993 0.24000 0.25000 0.25000 0.31866 Eigenvalues --- 0.35969 0.35969 0.35987 0.35987 0.43403 Eigenvalues --- 0.43745 0.47925 0.48058 0.48134 0.48143 RFO step: Lambda=-4.59355956D-05 EMin= 2.27163595D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00193510 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.72D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61831 0.00002 0.00000 0.00000 0.00000 2.61831 R2 2.62019 0.00079 0.00000 0.00164 0.00164 2.62183 R3 2.04103 0.00096 0.00000 0.00267 0.00267 2.04369 R4 2.61831 0.00002 0.00000 0.00000 0.00000 2.61831 R5 3.57595 0.00149 0.00000 0.00801 0.00801 3.58396 R6 2.62019 0.00079 0.00000 0.00164 0.00164 2.62183 R7 2.04103 0.00096 0.00000 0.00267 0.00267 2.04369 R8 2.61763 0.00037 0.00000 0.00080 0.00080 2.61842 R9 2.04129 0.00099 0.00000 0.00275 0.00275 2.04405 R10 2.61763 0.00037 0.00000 0.00080 0.00080 2.61842 R11 3.28090 0.00251 0.00000 0.00786 0.00786 3.28877 R12 2.04129 0.00099 0.00000 0.00275 0.00275 2.04405 A1 2.08525 -0.00006 0.00000 -0.00034 -0.00034 2.08491 A2 2.09845 0.00006 0.00000 0.00033 0.00033 2.09879 A3 2.09948 0.00001 0.00000 0.00001 0.00001 2.09949 A4 2.11233 0.00024 0.00000 0.00087 0.00087 2.11320 A5 2.08543 -0.00012 0.00000 -0.00044 -0.00044 2.08499 A6 2.08543 -0.00012 0.00000 -0.00044 -0.00044 2.08499 A7 2.08525 -0.00006 0.00000 -0.00034 -0.00034 2.08491 A8 2.09845 0.00006 0.00000 0.00033 0.00033 2.09879 A9 2.09948 0.00001 0.00000 0.00001 0.00001 2.09949 A10 2.08551 -0.00006 0.00000 -0.00019 -0.00019 2.08532 A11 2.10411 -0.00002 0.00000 -0.00026 -0.00026 2.10385 A12 2.09357 0.00009 0.00000 0.00045 0.00045 2.09401 A13 2.11252 0.00001 0.00000 0.00019 0.00019 2.11271 A14 2.08533 0.00000 0.00000 -0.00009 -0.00009 2.08524 A15 2.08533 0.00000 0.00000 -0.00009 -0.00009 2.08524 A16 2.08551 -0.00006 0.00000 -0.00019 -0.00019 2.08532 A17 2.10411 -0.00002 0.00000 -0.00026 -0.00026 2.10385 A18 2.09357 0.00009 0.00000 0.00045 0.00045 2.09401 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002506 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.007663 0.001800 NO RMS Displacement 0.001935 0.001200 NO Predicted change in Energy=-2.296780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000552 0.000000 -0.000030 2 6 0 0.000053 0.000000 1.385522 3 6 0 1.187047 0.000000 2.100223 4 6 0 2.394697 0.000000 1.417218 5 6 0 2.394432 0.000000 0.031608 6 6 0 1.207212 0.000000 -0.682833 7 1 0 1.227230 0.000000 -1.764311 8 17 0 3.909354 0.000000 -0.825012 9 1 0 3.331754 0.000000 1.957513 10 1 0 1.171930 0.000000 3.181593 11 35 0 -1.650845 0.000000 2.319030 12 1 0 -0.934990 0.000000 -0.544468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385552 0.000000 3 C 2.412769 1.385552 0.000000 4 C 2.783129 2.394854 1.387412 0.000000 5 C 2.395193 2.750661 2.395193 1.385611 0.000000 6 C 1.387412 2.394854 2.783129 2.412537 1.385611 7 H 2.149450 3.380445 3.864743 3.388968 2.141888 8 Cl 3.995993 4.491002 3.995993 2.705880 1.740341 9 H 3.864743 3.380445 2.149450 1.081663 2.141888 10 H 3.390787 2.144567 1.081475 2.146666 3.378893 11 Br 2.846314 1.896549 2.846314 4.144836 4.647210 12 H 1.081475 2.144567 3.390787 3.864587 3.378893 6 7 8 9 10 6 C 0.000000 7 H 1.081663 0.000000 8 Cl 2.705880 2.841843 0.000000 9 H 3.388968 4.275628 2.841843 0.000000 10 H 3.864587 4.946213 4.852461 2.482582 0.000000 11 Br 4.144836 4.995697 6.387551 4.995697 2.951621 12 H 2.146666 2.482582 4.852461 4.946213 4.280495 11 12 11 Br 0.000000 12 H 2.951621 0.000000 Stoichiometry C6H4BrCl Framework group C2V[C2(ClCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.206384 0.024898 2 6 0 0.000000 0.000000 0.706360 3 6 0 0.000000 -1.206384 0.024898 4 6 0 0.000000 -1.206269 -1.362514 5 6 0 0.000000 0.000000 -2.044301 6 6 0 0.000000 1.206269 -1.362514 7 1 0 0.000000 2.137814 -1.912258 8 17 0 0.000000 0.000000 -3.784642 9 1 0 0.000000 -2.137814 -1.912258 10 1 0 0.000000 -2.140248 0.570323 11 35 0 0.000000 0.000000 2.602909 12 1 0 0.000000 2.140248 0.570323 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7237063 0.4426566 0.4108802 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 130 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 50 symmetry adapted cartesian basis functions of B1 symmetry. There are 84 symmetry adapted cartesian basis functions of B2 symmetry. There are 116 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 50 symmetry adapted basis functions of B1 symmetry. There are 80 symmetry adapted basis functions of B2 symmetry. 274 basis functions, 443 primitive gaussians, 292 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 589.3954699834 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T EigKep= 2.99D-06 NBF= 116 28 50 80 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 116 28 50 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/124216/Gau-12116.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. DSYEVD-2 returned Info= 10412 IAlg= 4 N= 116 NDim= 274 NE2= 978726 trying DSYEV. SCF Done: E(RM062X) = -3265.37822715 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291557 0.000000000 0.000227593 2 6 0.000448657 0.000000000 -0.000253695 3 6 -0.000345312 0.000000000 0.000132528 4 6 0.000272050 0.000000000 -0.000249219 5 6 -0.001015483 0.000000000 0.000574210 6 6 0.000353789 0.000000000 -0.000104665 7 1 -0.000028300 0.000000000 0.000034447 8 17 0.000429237 0.000000000 -0.000242714 9 1 -0.000044106 0.000000000 0.000006495 10 1 0.000034318 0.000000000 -0.000037295 11 35 0.000137059 0.000000000 -0.000077501 12 1 0.000049648 0.000000000 -0.000010184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015483 RMS 0.000260847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493107 RMS 0.000126253 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.42D-05 DEPred=-2.30D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 5.0454D-01 3.8453D-02 Trust test= 1.05D+00 RLast= 1.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.02272 0.02272 0.02274 0.02274 0.02277 Eigenvalues --- 0.02277 0.02280 0.02283 0.02285 0.15889 Eigenvalues --- 0.16000 0.16000 0.16001 0.18756 0.22000 Eigenvalues --- 0.22657 0.23075 0.25000 0.25000 0.29047 Eigenvalues --- 0.35969 0.35978 0.35987 0.37297 0.43406 Eigenvalues --- 0.43775 0.47573 0.48058 0.48143 0.51210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.64088375D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05744 -0.05744 Iteration 1 RMS(Cart)= 0.00044295 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.64D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61831 -0.00023 0.00000 -0.00050 -0.00050 2.61781 R2 2.62183 -0.00002 0.00009 -0.00003 0.00007 2.62190 R3 2.04369 -0.00004 0.00015 -0.00009 0.00007 2.04376 R4 2.61831 -0.00023 0.00000 -0.00050 -0.00050 2.61781 R5 3.58396 -0.00016 0.00046 -0.00082 -0.00036 3.58360 R6 2.62183 -0.00002 0.00009 -0.00003 0.00007 2.62190 R7 2.04369 -0.00004 0.00015 -0.00009 0.00007 2.04376 R8 2.61842 -0.00025 0.00005 -0.00054 -0.00049 2.61793 R9 2.04405 -0.00003 0.00016 -0.00008 0.00008 2.04413 R10 2.61842 -0.00025 0.00005 -0.00054 -0.00049 2.61793 R11 3.28877 0.00049 0.00045 0.00171 0.00216 3.29093 R12 2.04405 -0.00003 0.00016 -0.00008 0.00008 2.04413 A1 2.08491 -0.00015 -0.00002 -0.00064 -0.00066 2.08425 A2 2.09879 0.00011 0.00002 0.00055 0.00057 2.09936 A3 2.09949 0.00004 0.00000 0.00009 0.00009 2.09958 A4 2.11320 0.00028 0.00005 0.00125 0.00130 2.11450 A5 2.08499 -0.00014 -0.00003 -0.00062 -0.00065 2.08434 A6 2.08499 -0.00014 -0.00003 -0.00062 -0.00065 2.08434 A7 2.08491 -0.00015 -0.00002 -0.00064 -0.00066 2.08425 A8 2.09879 0.00011 0.00002 0.00055 0.00057 2.09936 A9 2.09949 0.00004 0.00000 0.00009 0.00009 2.09958 A10 2.08532 -0.00013 -0.00001 -0.00059 -0.00060 2.08472 A11 2.10385 0.00004 -0.00001 0.00011 0.00009 2.10394 A12 2.09401 0.00009 0.00003 0.00049 0.00051 2.09452 A13 2.11271 0.00028 0.00001 0.00122 0.00123 2.11394 A14 2.08524 -0.00014 -0.00001 -0.00061 -0.00062 2.08462 A15 2.08524 -0.00014 -0.00001 -0.00061 -0.00062 2.08462 A16 2.08532 -0.00013 -0.00001 -0.00059 -0.00060 2.08472 A17 2.10385 0.00004 -0.00001 0.00011 0.00009 2.10394 A18 2.09401 0.00009 0.00003 0.00049 0.00051 2.09452 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.001604 0.001800 YES RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-1.614350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000777 0.000000 -0.000142 2 6 0 0.000725 0.000000 1.385142 3 6 0 1.187027 0.000000 2.100474 4 6 0 2.394700 0.000000 1.417437 5 6 0 2.393584 0.000000 0.032088 6 6 0 1.207027 0.000000 -0.682948 7 1 0 1.227157 0.000000 -1.764468 8 17 0 3.909502 0.000000 -0.825096 9 1 0 3.331851 0.000000 1.957656 10 1 0 1.171824 0.000000 3.181879 11 35 0 -1.650009 0.000000 2.318557 12 1 0 -0.935290 0.000000 -0.544525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385285 0.000000 3 C 2.413187 1.385285 0.000000 4 C 2.783495 2.394193 1.387449 0.000000 5 C 2.394578 2.748914 2.394578 1.385350 0.000000 6 C 1.387449 2.394193 2.783495 2.412921 1.385350 7 H 2.149573 3.379967 3.865150 3.389347 2.141999 8 Cl 3.996352 4.490400 3.996352 2.706211 1.741486 9 H 3.865150 3.379967 2.149573 1.081707 2.141999 10 H 3.391202 2.144700 1.081511 2.146784 3.378443 11 Br 2.845406 1.896361 2.845406 4.143874 4.645275 12 H 1.081511 2.144700 3.391202 3.864987 3.378443 6 7 8 9 10 6 C 0.000000 7 H 1.081707 0.000000 8 Cl 2.706211 2.842076 0.000000 9 H 3.389347 4.275973 2.842076 0.000000 10 H 3.864987 4.946656 4.852909 2.482828 0.000000 11 Br 4.143874 4.994915 6.386761 4.994915 2.950943 12 H 2.146784 2.482828 4.852909 4.946656 4.280890 11 12 11 Br 0.000000 12 H 2.950943 0.000000 Stoichiometry C6H4BrCl Framework group C2V[C2(ClCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.206593 0.025386 2 6 0 0.000000 0.000000 0.705935 3 6 0 0.000000 -1.206593 0.025386 4 6 0 0.000000 -1.206460 -1.362063 5 6 0 0.000000 0.000000 -2.042979 6 6 0 0.000000 1.206460 -1.362063 7 1 0 0.000000 2.137986 -1.911925 8 17 0 0.000000 0.000000 -3.784465 9 1 0 0.000000 -2.137986 -1.911925 10 1 0 0.000000 -2.140445 0.570902 11 35 0 0.000000 0.000000 2.602296 12 1 0 0.000000 2.140445 0.570902 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7219962 0.4428115 0.4110048 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 130 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 50 symmetry adapted cartesian basis functions of B1 symmetry. There are 84 symmetry adapted cartesian basis functions of B2 symmetry. There are 116 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 50 symmetry adapted basis functions of B1 symmetry. There are 80 symmetry adapted basis functions of B2 symmetry. 274 basis functions, 443 primitive gaussians, 292 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 589.4485846829 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T EigKep= 3.00D-06 NBF= 116 28 50 80 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 116 28 50 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/124216/Gau-12116.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -3265.37822901 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111817 0.000000000 0.000004131 2 6 0.000045679 0.000000000 -0.000025830 3 6 -0.000061176 0.000000000 0.000093689 4 6 0.000193174 0.000000000 -0.000053633 5 6 -0.000254233 0.000000000 0.000143757 6 6 0.000145531 0.000000000 -0.000137889 7 1 0.000006973 0.000000000 0.000078283 8 17 0.000061860 0.000000000 -0.000034979 9 1 -0.000063488 0.000000000 -0.000046326 10 1 -0.000003321 0.000000000 -0.000077913 11 35 -0.000024236 0.000000000 0.000013704 12 1 0.000065053 0.000000000 0.000043006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254233 RMS 0.000078850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096636 RMS 0.000036526 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.87D-06 DEPred=-1.61D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-03 DXNew= 5.0454D-01 1.0996D-02 Trust test= 1.16D+00 RLast= 3.67D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.02272 0.02272 0.02274 0.02274 0.02277 Eigenvalues --- 0.02277 0.02280 0.02283 0.02285 0.15718 Eigenvalues --- 0.16000 0.16000 0.16015 0.16347 0.21439 Eigenvalues --- 0.22000 0.23892 0.25000 0.25000 0.28943 Eigenvalues --- 0.35969 0.35978 0.35987 0.38488 0.43410 Eigenvalues --- 0.44545 0.46809 0.48058 0.48143 0.50670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.39270042D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19005 -0.19387 0.00383 Iteration 1 RMS(Cart)= 0.00012375 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.42D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61781 -0.00001 -0.00010 0.00006 -0.00003 2.61777 R2 2.62190 0.00005 0.00001 0.00015 0.00016 2.62206 R3 2.04376 -0.00008 0.00000 -0.00021 -0.00021 2.04355 R4 2.61781 -0.00001 -0.00010 0.00006 -0.00003 2.61777 R5 3.58360 0.00003 -0.00010 0.00038 0.00029 3.58389 R6 2.62190 0.00005 0.00001 0.00015 0.00016 2.62206 R7 2.04376 -0.00008 0.00000 -0.00021 -0.00021 2.04355 R8 2.61793 -0.00009 -0.00010 -0.00015 -0.00025 2.61768 R9 2.04413 -0.00008 0.00001 -0.00021 -0.00021 2.04392 R10 2.61793 -0.00009 -0.00010 -0.00015 -0.00025 2.61768 R11 3.29093 0.00007 0.00038 0.00014 0.00052 3.29145 R12 2.04413 -0.00008 0.00001 -0.00021 -0.00021 2.04392 A1 2.08425 -0.00001 -0.00012 0.00005 -0.00008 2.08417 A2 2.09936 0.00000 0.00011 -0.00008 0.00002 2.09938 A3 2.09958 0.00001 0.00002 0.00004 0.00006 2.09964 A4 2.11450 0.00001 0.00024 -0.00006 0.00018 2.11468 A5 2.08434 -0.00001 -0.00012 0.00003 -0.00009 2.08425 A6 2.08434 -0.00001 -0.00012 0.00003 -0.00009 2.08425 A7 2.08425 -0.00001 -0.00012 0.00005 -0.00008 2.08417 A8 2.09936 0.00000 0.00011 -0.00008 0.00002 2.09938 A9 2.09958 0.00001 0.00002 0.00004 0.00006 2.09964 A10 2.08472 -0.00004 -0.00011 -0.00015 -0.00027 2.08445 A11 2.10394 0.00003 0.00002 0.00016 0.00018 2.10412 A12 2.09452 0.00001 0.00010 -0.00001 0.00009 2.09461 A13 2.11394 0.00010 0.00023 0.00028 0.00051 2.11445 A14 2.08462 -0.00005 -0.00012 -0.00014 -0.00026 2.08437 A15 2.08462 -0.00005 -0.00012 -0.00014 -0.00026 2.08437 A16 2.08472 -0.00004 -0.00011 -0.00015 -0.00027 2.08445 A17 2.10394 0.00003 0.00002 0.00016 0.00018 2.10412 A18 2.09452 0.00001 0.00010 -0.00001 0.00009 2.09461 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-1.422478D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3853 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3874 -DE/DX = 0.0001 ! ! R3 R(1,12) 1.0815 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3853 -DE/DX = 0.0 ! ! R5 R(2,11) 1.8964 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3874 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.0815 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3853 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.0817 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3853 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.7415 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0817 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.4186 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.2842 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.2972 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1518 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.4241 -DE/DX = 0.0 ! ! A6 A(3,2,11) 119.4241 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4186 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.2842 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.2972 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.4455 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.547 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.0074 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.1199 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 119.44 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.44 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4455 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.547 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0074 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000777 0.000000 -0.000142 2 6 0 0.000725 0.000000 1.385142 3 6 0 1.187027 0.000000 2.100474 4 6 0 2.394700 0.000000 1.417437 5 6 0 2.393584 0.000000 0.032088 6 6 0 1.207027 0.000000 -0.682948 7 1 0 1.227157 0.000000 -1.764468 8 17 0 3.909502 0.000000 -0.825096 9 1 0 3.331851 0.000000 1.957656 10 1 0 1.171824 0.000000 3.181879 11 35 0 -1.650009 0.000000 2.318557 12 1 0 -0.935290 0.000000 -0.544525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385285 0.000000 3 C 2.413187 1.385285 0.000000 4 C 2.783495 2.394193 1.387449 0.000000 5 C 2.394578 2.748914 2.394578 1.385350 0.000000 6 C 1.387449 2.394193 2.783495 2.412921 1.385350 7 H 2.149573 3.379967 3.865150 3.389347 2.141999 8 Cl 3.996352 4.490400 3.996352 2.706211 1.741486 9 H 3.865150 3.379967 2.149573 1.081707 2.141999 10 H 3.391202 2.144700 1.081511 2.146784 3.378443 11 Br 2.845406 1.896361 2.845406 4.143874 4.645275 12 H 1.081511 2.144700 3.391202 3.864987 3.378443 6 7 8 9 10 6 C 0.000000 7 H 1.081707 0.000000 8 Cl 2.706211 2.842076 0.000000 9 H 3.389347 4.275973 2.842076 0.000000 10 H 3.864987 4.946656 4.852909 2.482828 0.000000 11 Br 4.143874 4.994915 6.386761 4.994915 2.950943 12 H 2.146784 2.482828 4.852909 4.946656 4.280890 11 12 11 Br 0.000000 12 H 2.950943 0.000000 Stoichiometry C6H4BrCl Framework group C2V[C2(ClCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.206593 0.025386 2 6 0 0.000000 0.000000 0.705935 3 6 0 0.000000 -1.206593 0.025386 4 6 0 0.000000 -1.206460 -1.362063 5 6 0 0.000000 0.000000 -2.042979 6 6 0 0.000000 1.206460 -1.362063 7 1 0 0.000000 2.137986 -1.911925 8 17 0 0.000000 0.000000 -3.784465 9 1 0 0.000000 -2.137986 -1.911925 10 1 0 0.000000 -2.140445 0.570902 11 35 0 0.000000 0.000000 2.602296 12 1 0 0.000000 2.140445 0.570902 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7219962 0.4428115 0.4110048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -485.33334-102.68545 -63.32636 -57.15329 -57.15068 Alpha occ. eigenvalues -- -57.15064 -10.62117 -10.61687 -10.57360 -10.57356 Alpha occ. eigenvalues -- -10.57248 -10.57248 -9.82795 -9.02115 -7.55305 Alpha occ. eigenvalues -- -7.54641 -7.54631 -6.84886 -6.83877 -6.83868 Alpha occ. eigenvalues -- -2.88010 -2.87648 -2.87636 -2.86740 -2.86740 Alpha occ. eigenvalues -- -1.01969 -0.96807 -0.90058 -0.87958 -0.81578 Alpha occ. eigenvalues -- -0.73007 -0.69216 -0.60378 -0.56882 -0.55216 Alpha occ. eigenvalues -- -0.52246 -0.49950 -0.49344 -0.44779 -0.43337 Alpha occ. eigenvalues -- -0.43229 -0.38912 -0.37284 -0.35947 -0.33900 Alpha occ. eigenvalues -- -0.30087 Alpha virt. eigenvalues -- -0.00983 -0.00828 0.00173 0.01434 0.02158 Alpha virt. eigenvalues -- 0.02428 0.04073 0.04822 0.04985 0.05490 Alpha virt. eigenvalues -- 0.06445 0.06620 0.07608 0.08519 0.09111 Alpha virt. eigenvalues -- 0.10164 0.10629 0.10896 0.12932 0.13586 Alpha virt. eigenvalues -- 0.14025 0.14562 0.14616 0.14793 0.16411 Alpha virt. eigenvalues -- 0.16432 0.16757 0.19433 0.19643 0.19953 Alpha virt. eigenvalues -- 0.20434 0.21534 0.21606 0.22237 0.23142 Alpha virt. eigenvalues -- 0.24687 0.24710 0.25280 0.26334 0.27309 Alpha virt. eigenvalues -- 0.28441 0.31273 0.31314 0.31550 0.33745 Alpha virt. eigenvalues -- 0.36122 0.38090 0.41033 0.41384 0.42916 Alpha virt. eigenvalues -- 0.43297 0.46247 0.46880 0.47172 0.48780 Alpha virt. eigenvalues -- 0.49724 0.50144 0.50224 0.52257 0.53238 Alpha virt. eigenvalues -- 0.53838 0.54604 0.55424 0.55478 0.58430 Alpha virt. eigenvalues -- 0.58596 0.61195 0.62411 0.63315 0.63368 Alpha virt. eigenvalues -- 0.64383 0.66577 0.67202 0.68121 0.68432 Alpha virt. eigenvalues -- 0.71289 0.71313 0.73500 0.74102 0.78192 Alpha virt. eigenvalues -- 0.79284 0.79544 0.80660 0.80722 0.83301 Alpha virt. eigenvalues -- 0.85138 0.85671 0.85853 0.87682 0.87991 Alpha virt. eigenvalues -- 0.90833 0.92748 0.93274 0.96441 0.97523 Alpha virt. eigenvalues -- 1.00540 1.05141 1.06448 1.14223 1.14446 Alpha virt. eigenvalues -- 1.17693 1.20170 1.22168 1.25457 1.25503 Alpha virt. eigenvalues -- 1.26639 1.31793 1.32474 1.33561 1.34145 Alpha virt. eigenvalues -- 1.35438 1.37250 1.40748 1.50590 1.51672 Alpha virt. eigenvalues -- 1.53554 1.56963 1.59573 1.60430 1.62555 Alpha virt. eigenvalues -- 1.72186 1.77236 1.78986 1.79623 1.84288 Alpha virt. eigenvalues -- 1.86802 1.92093 1.94964 2.00622 2.03034 Alpha virt. eigenvalues -- 2.03571 2.10768 2.15303 2.18275 2.29165 Alpha virt. eigenvalues -- 2.29240 2.31740 2.38235 2.38264 2.40475 Alpha virt. eigenvalues -- 2.41810 2.45797 2.49401 2.52459 2.53502 Alpha virt. eigenvalues -- 2.56674 2.63111 2.64441 2.67450 2.74008 Alpha virt. eigenvalues -- 2.74938 2.77163 2.77438 2.85034 2.85901 Alpha virt. eigenvalues -- 2.86676 2.88949 2.89803 2.95971 2.97147 Alpha virt. eigenvalues -- 3.00999 3.03744 3.09109 3.12041 3.15458 Alpha virt. eigenvalues -- 3.21287 3.22605 3.26232 3.28086 3.29093 Alpha virt. eigenvalues -- 3.33279 3.34498 3.34986 3.38243 3.39162 Alpha virt. eigenvalues -- 3.45236 3.46288 3.49418 3.55540 3.56302 Alpha virt. eigenvalues -- 3.56562 3.57565 3.57825 3.58722 3.62427 Alpha virt. eigenvalues -- 3.63394 3.72137 3.75759 3.81536 3.81784 Alpha virt. eigenvalues -- 3.84913 3.87632 3.92398 3.94255 3.95775 Alpha virt. eigenvalues -- 3.98284 4.05976 4.36051 4.48263 4.55522 Alpha virt. eigenvalues -- 4.69651 4.79349 5.24831 6.32900 6.37506 Alpha virt. eigenvalues -- 6.38036 6.53899 6.54401 7.11395 7.64586 Alpha virt. eigenvalues -- 7.76890 7.93311 10.07290 23.63474 24.05806 Alpha virt. eigenvalues -- 24.05860 24.09618 24.11153 24.18309 25.97458 Alpha virt. eigenvalues -- 26.36769 27.45491 48.51939 216.18617 290.79796 Alpha virt. eigenvalues -- 290.93216 291.133511021.12116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.790045 0.173930 -1.338038 -1.510957 -0.739578 0.463790 2 C 0.173930 7.492381 0.173930 0.050478 -2.133913 0.050478 3 C -1.338038 0.173930 8.790045 0.463790 -0.739578 -1.510957 4 C -1.510957 0.050478 0.463790 13.574057 -1.107031 -5.578004 5 C -0.739578 -2.133913 -0.739578 -1.107031 11.640157 -1.107031 6 C 0.463790 0.050478 -1.510957 -5.578004 -1.107031 13.574057 7 H 0.005618 -0.008748 0.005249 0.017906 0.052324 0.273300 8 Cl 0.108927 0.061511 0.108927 0.391930 -1.102127 0.391930 9 H 0.005249 -0.008748 0.005618 0.273300 0.052324 0.017906 10 H -0.010827 -0.028712 0.388751 -0.020798 0.021006 -0.001958 11 Br 0.207878 -0.524851 0.207878 0.073608 0.051989 0.073608 12 H 0.388751 -0.028712 -0.010827 -0.001958 0.021006 -0.020798 7 8 9 10 11 12 1 C 0.005618 0.108927 0.005249 -0.010827 0.207878 0.388751 2 C -0.008748 0.061511 -0.008748 -0.028712 -0.524851 -0.028712 3 C 0.005249 0.108927 0.005618 0.388751 0.207878 -0.010827 4 C 0.017906 0.391930 0.273300 -0.020798 0.073608 -0.001958 5 C 0.052324 -1.102127 0.052324 0.021006 0.051989 0.021006 6 C 0.273300 0.391930 0.017906 -0.001958 0.073608 -0.020798 7 H 0.505485 -0.008749 -0.000034 0.000019 -0.000344 -0.003313 8 Cl -0.008749 17.093090 -0.008749 -0.000381 -0.000714 -0.000381 9 H -0.000034 -0.008749 0.505485 -0.003313 -0.000344 0.000019 10 H 0.000019 -0.000381 -0.003313 0.503768 -0.006518 0.000054 11 Br -0.000344 -0.000714 -0.000344 -0.006518 35.008727 -0.006518 12 H -0.003313 -0.000381 0.000019 0.000054 -0.006518 0.503768 Mulliken charges: 1 1 C -0.544786 2 C 0.730974 3 C -0.544786 4 C -0.626321 5 C 1.090454 6 C -0.626321 7 H 0.161288 8 Cl -0.035214 9 H 0.161288 10 H 0.158910 11 Br -0.084397 12 H 0.158910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.385875 2 C 0.730974 3 C -0.385875 4 C -0.465033 5 C 1.090454 6 C -0.465033 8 Cl -0.035214 11 Br -0.084397 Electronic spatial extent (au): = 2262.0138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0628 Tot= 0.0628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.2166 YY= -58.7930 ZZ= -70.9661 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8914 YY= 7.5322 ZZ= -4.6409 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 83.5316 XYY= 0.0000 XXY= 0.0000 XXZ= 24.6543 XZZ= 0.0000 YZZ= 0.0000 YYZ= 17.7859 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -81.5199 YYYY= -288.7924 ZZZZ= -2187.7690 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4114 XXZZ= -395.6671 YYZZ= -416.5139 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.894485846829D+02 E-N=-8.962247585953D+03 KE= 3.260711466889D+03 Symmetry A1 KE= 2.372776540779D+03 Symmetry A2 KE= 4.557063156560D+01 Symmetry B1 KE= 3.839992716520D+02 Symmetry B2 KE= 4.583650228922D+02 B after Tr= 0.000598 0.000000 -0.000338 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 Cl,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 Br,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.38528506 B2=1.38528506 B3=1.3874488 B4=1.38534953 B5=1.3874488 B6=1.08170658 B7=1.74148604 B8=1.08170658 B9=1.08151125 B10=1.89636098 B11=1.08151125 A1=121.15180482 A2=119.41860115 A3=119.44552228 A4=119.41860115 A5=120.54703904 A6=119.44002585 A7=120.00743868 A8=120.29715377 A9=119.42409759 A10=120.28424507 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. 1\1\GINC-COMPUTE-0-1\FOpt\RM062X\6-311+G(2d,p)\C6H4Br1Cl1\ZDANOVSKAIA\ 14-May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\21. 1-bromo-4-chlorobenzene\\0,1\C,-0.0007769776,0.,-0.0001423565\C,0.0007 247235,0.,1.3851418908\C,1.1870274125,0.,2.1004744226\C,2.3947002783,0 .,1.4174367837\C,2.3935836351,0.,0.0320877077\C,1.2070269148,0.,-0.682 9482766\H,1.2271573059,0.,-1.7644675283\Cl,3.9095023049,0.,-0.82509617 7\H,3.3318511708,0.,1.9576564883\H,1.1718243133,0.,3.1818788074\Br,-1. 6500085844,0.,2.318557395\H,-0.9352896625,0.,-0.5445251442\\Version=EM 64L-G09RevD.01\State=1-A1\HF=-3265.378229\RMSD=5.255e-09\RMSF=7.885e-0 5\Dipole=0.0214985,0.,-0.0121564\Quadrupole=-1.2576806,-2.1496703,3.40 73509,0.,3.8777284,0.\PG=C02V [C2(Cl1C1C1Br1),SGV(C4H4)]\\@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 13 minutes 10.7 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sun May 14 14:48:29 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124216/Gau-12116.chk" --------------------------- 21. 1-bromo-4-chlorobenzene --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0007769777,0.,-0.0001423564 C,0,0.0007247234,0.,1.3851418908 C,0,1.1870274124,0.,2.1004744226 C,0,2.3947002783,0.,1.4174367837 C,0,2.393583635,0.,0.0320877077 C,0,1.2070269147,0.,-0.6829482766 H,0,1.2271573058,0.,-1.7644675283 Cl,0,3.9095023048,0.,-0.825096177 H,0,3.3318511707,0.,1.9576564884 H,0,1.1718243132,0.,3.1818788075 Br,0,-1.6500085844,0.,2.318557395 H,0,-0.9352896626,0.,-0.5445251442 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3853 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3874 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0815 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3853 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.8964 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3874 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0815 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3853 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0817 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3853 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.7415 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.4186 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.2842 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.2972 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1518 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.4241 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 119.4241 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4186 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.2842 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.2972 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.4455 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.547 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.0074 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.1199 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.44 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.44 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4455 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.547 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.0074 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000777 0.000000 -0.000142 2 6 0 0.000725 0.000000 1.385142 3 6 0 1.187027 0.000000 2.100474 4 6 0 2.394700 0.000000 1.417437 5 6 0 2.393584 0.000000 0.032088 6 6 0 1.207027 0.000000 -0.682948 7 1 0 1.227157 0.000000 -1.764468 8 17 0 3.909502 0.000000 -0.825096 9 1 0 3.331851 0.000000 1.957656 10 1 0 1.171824 0.000000 3.181879 11 35 0 -1.650009 0.000000 2.318557 12 1 0 -0.935290 0.000000 -0.544525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385285 0.000000 3 C 2.413187 1.385285 0.000000 4 C 2.783495 2.394193 1.387449 0.000000 5 C 2.394578 2.748914 2.394578 1.385350 0.000000 6 C 1.387449 2.394193 2.783495 2.412921 1.385350 7 H 2.149573 3.379967 3.865150 3.389347 2.141999 8 Cl 3.996352 4.490400 3.996352 2.706211 1.741486 9 H 3.865150 3.379967 2.149573 1.081707 2.141999 10 H 3.391202 2.144700 1.081511 2.146784 3.378443 11 Br 2.845406 1.896361 2.845406 4.143874 4.645275 12 H 1.081511 2.144700 3.391202 3.864987 3.378443 6 7 8 9 10 6 C 0.000000 7 H 1.081707 0.000000 8 Cl 2.706211 2.842076 0.000000 9 H 3.389347 4.275973 2.842076 0.000000 10 H 3.864987 4.946656 4.852909 2.482828 0.000000 11 Br 4.143874 4.994915 6.386761 4.994915 2.950943 12 H 2.146784 2.482828 4.852909 4.946656 4.280890 11 12 11 Br 0.000000 12 H 2.950943 0.000000 Stoichiometry C6H4BrCl Framework group C2V[C2(ClCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.206593 0.025386 2 6 0 0.000000 0.000000 0.705935 3 6 0 0.000000 -1.206593 0.025386 4 6 0 0.000000 -1.206460 -1.362063 5 6 0 0.000000 0.000000 -2.042979 6 6 0 0.000000 1.206460 -1.362063 7 1 0 0.000000 2.137986 -1.911925 8 17 0 0.000000 0.000000 -3.784465 9 1 0 0.000000 -2.137986 -1.911925 10 1 0 0.000000 -2.140445 0.570902 11 35 0 0.000000 0.000000 2.602296 12 1 0 0.000000 2.140445 0.570902 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7219962 0.4428115 0.4110048 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 130 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 50 symmetry adapted cartesian basis functions of B1 symmetry. There are 84 symmetry adapted cartesian basis functions of B2 symmetry. There are 116 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 50 symmetry adapted basis functions of B1 symmetry. There are 80 symmetry adapted basis functions of B2 symmetry. 274 basis functions, 443 primitive gaussians, 292 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 589.4485846829 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 274 RedAO= T EigKep= 3.00D-06 NBF= 116 28 50 80 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 116 28 50 80 Initial guess from the checkpoint file: "/scratch/webmo-13362/124216/Gau-12116.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -3265.37822901 A.U. after 2 cycles NFock= 2 Conv=0.12D-08 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 274 NBasis= 274 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 274 NOA= 46 NOB= 46 NVA= 228 NVB= 228 **** Warning!!: The largest alpha MO coefficient is 0.16933683D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 3.88D-14 3.70D-09 XBig12= 1.02D+02 6.04D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.88D-14 3.70D-09 XBig12= 1.34D+01 7.74D-01. 27 vectors produced by pass 2 Test12= 3.88D-14 3.70D-09 XBig12= 2.66D-01 1.31D-01. 27 vectors produced by pass 3 Test12= 3.88D-14 3.70D-09 XBig12= 4.84D-03 1.63D-02. 27 vectors produced by pass 4 Test12= 3.88D-14 3.70D-09 XBig12= 1.20D-04 1.79D-03. 27 vectors produced by pass 5 Test12= 3.88D-14 3.70D-09 XBig12= 1.10D-06 1.87D-04. 27 vectors produced by pass 6 Test12= 3.88D-14 3.70D-09 XBig12= 6.90D-09 1.29D-05. 20 vectors produced by pass 7 Test12= 3.88D-14 3.70D-09 XBig12= 4.33D-11 1.15D-06. 8 vectors produced by pass 8 Test12= 3.88D-14 3.70D-09 XBig12= 7.01D-13 1.80D-07. 7 vectors produced by pass 9 Test12= 3.88D-14 3.70D-09 XBig12= 9.51D-14 7.15D-08. 7 vectors produced by pass 10 Test12= 3.88D-14 3.70D-09 XBig12= 5.65D-15 1.66D-08. 6 vectors produced by pass 11 Test12= 3.88D-14 3.70D-09 XBig12= 8.88D-16 5.59D-09. 2 vectors produced by pass 12 Test12= 3.88D-14 3.70D-09 XBig12= 6.52D-16 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 239 with 27 vectors. Isotropic polarizability for W= 0.000000 102.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -485.33334-102.68545 -63.32636 -57.15329 -57.15068 Alpha occ. eigenvalues -- -57.15064 -10.62117 -10.61687 -10.57360 -10.57356 Alpha occ. eigenvalues -- -10.57248 -10.57248 -9.82795 -9.02115 -7.55305 Alpha occ. eigenvalues -- -7.54641 -7.54631 -6.84886 -6.83877 -6.83868 Alpha occ. eigenvalues -- -2.88010 -2.87648 -2.87636 -2.86740 -2.86740 Alpha occ. eigenvalues -- -1.01969 -0.96807 -0.90058 -0.87958 -0.81578 Alpha occ. eigenvalues -- -0.73007 -0.69216 -0.60378 -0.56882 -0.55216 Alpha occ. eigenvalues -- -0.52246 -0.49950 -0.49344 -0.44779 -0.43337 Alpha occ. eigenvalues -- -0.43229 -0.38912 -0.37284 -0.35947 -0.33900 Alpha occ. eigenvalues -- -0.30087 Alpha virt. eigenvalues -- -0.00983 -0.00828 0.00173 0.01434 0.02158 Alpha virt. eigenvalues -- 0.02428 0.04073 0.04822 0.04985 0.05490 Alpha virt. eigenvalues -- 0.06445 0.06620 0.07608 0.08519 0.09111 Alpha virt. eigenvalues -- 0.10164 0.10629 0.10896 0.12932 0.13586 Alpha virt. eigenvalues -- 0.14025 0.14562 0.14616 0.14793 0.16411 Alpha virt. eigenvalues -- 0.16432 0.16757 0.19433 0.19643 0.19953 Alpha virt. eigenvalues -- 0.20434 0.21534 0.21606 0.22237 0.23142 Alpha virt. eigenvalues -- 0.24687 0.24710 0.25280 0.26334 0.27309 Alpha virt. eigenvalues -- 0.28441 0.31273 0.31314 0.31550 0.33745 Alpha virt. eigenvalues -- 0.36122 0.38090 0.41033 0.41384 0.42916 Alpha virt. eigenvalues -- 0.43297 0.46247 0.46880 0.47172 0.48780 Alpha virt. eigenvalues -- 0.49724 0.50144 0.50224 0.52257 0.53238 Alpha virt. eigenvalues -- 0.53838 0.54604 0.55424 0.55478 0.58430 Alpha virt. eigenvalues -- 0.58596 0.61195 0.62411 0.63315 0.63368 Alpha virt. eigenvalues -- 0.64383 0.66577 0.67202 0.68121 0.68432 Alpha virt. eigenvalues -- 0.71289 0.71313 0.73500 0.74102 0.78192 Alpha virt. eigenvalues -- 0.79284 0.79544 0.80660 0.80722 0.83301 Alpha virt. eigenvalues -- 0.85138 0.85671 0.85853 0.87682 0.87991 Alpha virt. eigenvalues -- 0.90833 0.92748 0.93274 0.96441 0.97523 Alpha virt. eigenvalues -- 1.00540 1.05141 1.06448 1.14223 1.14446 Alpha virt. eigenvalues -- 1.17693 1.20170 1.22168 1.25457 1.25503 Alpha virt. eigenvalues -- 1.26639 1.31793 1.32474 1.33561 1.34145 Alpha virt. eigenvalues -- 1.35438 1.37250 1.40748 1.50590 1.51672 Alpha virt. eigenvalues -- 1.53554 1.56963 1.59573 1.60430 1.62555 Alpha virt. eigenvalues -- 1.72186 1.77236 1.78986 1.79623 1.84288 Alpha virt. eigenvalues -- 1.86802 1.92093 1.94964 2.00622 2.03034 Alpha virt. eigenvalues -- 2.03571 2.10768 2.15303 2.18275 2.29165 Alpha virt. eigenvalues -- 2.29240 2.31740 2.38235 2.38264 2.40475 Alpha virt. eigenvalues -- 2.41810 2.45797 2.49401 2.52459 2.53502 Alpha virt. eigenvalues -- 2.56674 2.63111 2.64441 2.67450 2.74008 Alpha virt. eigenvalues -- 2.74938 2.77163 2.77438 2.85034 2.85901 Alpha virt. eigenvalues -- 2.86676 2.88949 2.89803 2.95971 2.97147 Alpha virt. eigenvalues -- 3.00999 3.03744 3.09109 3.12041 3.15458 Alpha virt. eigenvalues -- 3.21287 3.22605 3.26232 3.28086 3.29093 Alpha virt. eigenvalues -- 3.33279 3.34498 3.34986 3.38243 3.39162 Alpha virt. eigenvalues -- 3.45236 3.46288 3.49418 3.55540 3.56302 Alpha virt. eigenvalues -- 3.56562 3.57565 3.57825 3.58722 3.62427 Alpha virt. eigenvalues -- 3.63394 3.72137 3.75759 3.81536 3.81784 Alpha virt. eigenvalues -- 3.84913 3.87632 3.92398 3.94255 3.95775 Alpha virt. eigenvalues -- 3.98284 4.05976 4.36051 4.48263 4.55522 Alpha virt. eigenvalues -- 4.69651 4.79349 5.24831 6.32900 6.37506 Alpha virt. eigenvalues -- 6.38036 6.53899 6.54401 7.11395 7.64586 Alpha virt. eigenvalues -- 7.76890 7.93311 10.07290 23.63474 24.05806 Alpha virt. eigenvalues -- 24.05860 24.09618 24.11153 24.18309 25.97458 Alpha virt. eigenvalues -- 26.36769 27.45491 48.51939 216.18617 290.79796 Alpha virt. eigenvalues -- 290.93216 291.133511021.12116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.790047 0.173929 -1.338037 -1.510959 -0.739577 0.463788 2 C 0.173929 7.492382 0.173929 0.050479 -2.133914 0.050479 3 C -1.338037 0.173929 8.790047 0.463788 -0.739577 -1.510959 4 C -1.510959 0.050479 0.463788 13.574058 -1.107033 -5.578002 5 C -0.739577 -2.133914 -0.739577 -1.107033 11.640157 -1.107033 6 C 0.463788 0.050479 -1.510959 -5.578002 -1.107033 13.574058 7 H 0.005618 -0.008748 0.005249 0.017906 0.052324 0.273300 8 Cl 0.108927 0.061511 0.108927 0.391930 -1.102127 0.391930 9 H 0.005249 -0.008748 0.005618 0.273300 0.052324 0.017906 10 H -0.010827 -0.028712 0.388751 -0.020798 0.021006 -0.001958 11 Br 0.207878 -0.524851 0.207878 0.073608 0.051989 0.073608 12 H 0.388751 -0.028712 -0.010827 -0.001958 0.021006 -0.020798 7 8 9 10 11 12 1 C 0.005618 0.108927 0.005249 -0.010827 0.207878 0.388751 2 C -0.008748 0.061511 -0.008748 -0.028712 -0.524851 -0.028712 3 C 0.005249 0.108927 0.005618 0.388751 0.207878 -0.010827 4 C 0.017906 0.391930 0.273300 -0.020798 0.073608 -0.001958 5 C 0.052324 -1.102127 0.052324 0.021006 0.051989 0.021006 6 C 0.273300 0.391930 0.017906 -0.001958 0.073608 -0.020798 7 H 0.505485 -0.008749 -0.000034 0.000019 -0.000344 -0.003313 8 Cl -0.008749 17.093090 -0.008749 -0.000381 -0.000714 -0.000381 9 H -0.000034 -0.008749 0.505485 -0.003313 -0.000344 0.000019 10 H 0.000019 -0.000381 -0.003313 0.503768 -0.006518 0.000054 11 Br -0.000344 -0.000714 -0.000344 -0.006518 35.008727 -0.006518 12 H -0.003313 -0.000381 0.000019 0.000054 -0.006518 0.503768 Mulliken charges: 1 1 C -0.544786 2 C 0.730974 3 C -0.544786 4 C -0.626321 5 C 1.090454 6 C -0.626321 7 H 0.161288 8 Cl -0.035214 9 H 0.161288 10 H 0.158910 11 Br -0.084397 12 H 0.158910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.385875 2 C 0.730974 3 C -0.385875 4 C -0.465033 5 C 1.090454 6 C -0.465033 8 Cl -0.035214 11 Br -0.084397 APT charges: 1 1 C -0.116767 2 C 0.346528 3 C -0.116767 4 C -0.114056 5 C 0.416431 6 C -0.114056 7 H 0.070467 8 Cl -0.335738 9 H 0.070467 10 H 0.072435 11 Br -0.251377 12 H 0.072435 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.044332 2 C 0.346528 3 C -0.044332 4 C -0.043590 5 C 0.416431 6 C -0.043590 8 Cl -0.335738 11 Br -0.251377 Electronic spatial extent (au): = 2262.0138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0628 Tot= 0.0628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.2166 YY= -58.7930 ZZ= -70.9661 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8914 YY= 7.5322 ZZ= -4.6409 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 83.5316 XYY= 0.0000 XXY= 0.0000 XXZ= 24.6543 XZZ= 0.0000 YZZ= 0.0000 YYZ= 17.7859 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -81.5199 YYYY= -288.7924 ZZZZ= -2187.7690 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4114 XXZZ= -395.6671 YYZZ= -416.5139 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.894485846829D+02 E-N=-8.962247585803D+03 KE= 3.260711466832D+03 Symmetry A1 KE= 2.372776540758D+03 Symmetry A2 KE= 4.557063156065D+01 Symmetry B1 KE= 3.839992716493D+02 Symmetry B2 KE= 4.583650228642D+02 Exact polarizability: 60.159 0.000 93.451 0.000 0.000 153.037 Approx polarizability: 84.130 0.000 133.377 0.000 0.000 175.769 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.4644 -0.0078 -0.0036 -0.0031 11.6149 57.3896 Low frequencies --- 92.3668 193.9276 267.1889 Diagonal vibrational polarizability: 4.7798489 0.6036285 7.2809741 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 -- 92.3653 193.9172 267.1889 Red. masses -- 11.3950 10.9251 28.8278 Frc consts -- 0.0573 0.2421 1.2125 IR Inten -- 0.2707 0.4831 0.1090 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.00 0.00 0.00 0.32 -0.04 0.00 0.08 0.15 2 6 0.28 0.00 0.00 0.00 0.34 0.00 0.00 0.00 -0.06 3 6 0.34 0.00 0.00 0.00 0.32 0.04 0.00 -0.08 0.15 4 6 0.29 0.00 0.00 0.00 0.25 0.07 0.00 -0.08 0.22 5 6 0.17 0.00 0.00 0.00 0.20 0.00 0.00 0.00 0.39 6 6 0.29 0.00 0.00 0.00 0.25 -0.07 0.00 0.08 0.22 7 1 0.26 0.00 0.00 0.00 0.23 -0.12 0.00 0.00 0.10 8 17 -0.31 0.00 0.00 0.00 -0.28 0.00 0.00 0.00 0.56 9 1 0.26 0.00 0.00 0.00 0.23 0.12 0.00 0.00 0.10 10 1 0.35 0.00 0.00 0.00 0.35 0.09 0.00 0.00 0.29 11 35 -0.14 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 -0.42 12 1 0.35 0.00 0.00 0.00 0.35 -0.09 0.00 0.00 0.29 4 5 6 B1 B2 A2 Frequencies -- 290.1765 342.9596 425.3795 Red. masses -- 7.1597 4.8014 2.9406 Frc consts -- 0.3552 0.3327 0.3135 IR Inten -- 0.0942 0.1270 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.00 0.00 -0.13 0.15 -0.21 0.00 0.00 2 6 0.40 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 3 6 0.22 0.00 0.00 0.00 -0.13 -0.15 0.21 0.00 0.00 4 6 -0.25 0.00 0.00 0.00 0.17 -0.15 -0.21 0.00 0.00 5 6 -0.37 0.00 0.00 0.00 0.24 0.00 0.00 0.00 0.00 6 6 -0.25 0.00 0.00 0.00 0.17 0.15 0.21 0.00 0.00 7 1 -0.36 0.00 0.00 0.00 0.28 0.33 0.45 0.00 0.00 8 17 0.11 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 9 1 -0.36 0.00 0.00 0.00 0.28 -0.33 -0.45 0.00 0.00 10 1 0.32 0.00 0.00 0.00 -0.23 -0.33 0.46 0.00 0.00 11 35 -0.04 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 12 1 0.32 0.00 0.00 0.00 -0.23 0.33 -0.46 0.00 0.00 7 8 9 B1 A1 B2 Frequencies -- 504.8633 509.5593 639.6872 Red. masses -- 2.7990 9.5228 7.1148 Frc consts -- 0.4203 1.4568 1.7153 IR Inten -- 18.2335 23.1041 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 -0.03 0.29 0.00 -0.22 -0.29 2 6 0.27 0.00 0.00 0.00 0.00 0.26 0.00 -0.13 0.00 3 6 -0.08 0.00 0.00 0.00 0.03 0.29 0.00 -0.22 0.29 4 6 -0.06 0.00 0.00 0.00 0.06 0.27 0.00 0.21 0.29 5 6 0.26 0.00 0.00 0.00 0.00 0.06 0.00 0.13 0.00 6 6 -0.06 0.00 0.00 0.00 -0.06 0.27 0.00 0.21 -0.29 7 1 -0.44 0.00 0.00 0.00 0.02 0.40 0.00 0.28 -0.18 8 17 -0.02 0.00 0.00 0.00 0.00 -0.31 0.00 0.03 0.00 9 1 -0.44 0.00 0.00 0.00 -0.02 0.40 0.00 0.28 0.18 10 1 -0.47 0.00 0.00 0.00 0.03 0.29 0.00 -0.28 0.18 11 35 -0.01 0.00 0.00 0.00 0.00 -0.10 0.00 -0.01 0.00 12 1 -0.47 0.00 0.00 0.00 -0.03 0.29 0.00 -0.28 -0.18 10 11 12 B1 A1 A2 Frequencies -- 738.0048 756.3724 848.7254 Red. masses -- 3.3851 7.2140 1.2462 Frc consts -- 1.0863 2.4316 0.5289 IR Inten -- 0.1778 0.3283 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.00 0.00 0.30 0.05 0.07 0.00 0.00 2 6 -0.24 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 0.00 3 6 0.16 0.00 0.00 0.00 -0.30 0.05 -0.07 0.00 0.00 4 6 -0.15 0.00 0.00 0.00 -0.28 0.02 -0.07 0.00 0.00 5 6 0.25 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.00 6 6 -0.15 0.00 0.00 0.00 0.28 0.02 0.07 0.00 0.00 7 1 -0.50 0.00 0.00 0.00 0.13 -0.26 -0.50 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 9 1 -0.50 0.00 0.00 0.00 -0.13 -0.26 0.50 0.00 0.00 10 1 0.37 0.00 0.00 0.00 -0.12 0.36 0.49 0.00 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.37 0.00 0.00 0.00 0.12 0.36 -0.49 0.00 0.00 13 14 15 B1 B1 A2 Frequencies -- 852.6764 985.0336 995.3260 Red. masses -- 1.5052 1.3950 1.3597 Frc consts -- 0.6448 0.7975 0.7936 IR Inten -- 52.9226 0.1121 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 2 6 -0.09 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 3 6 0.08 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 4 6 0.08 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 5 6 -0.11 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 6 6 0.08 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 7 1 -0.46 0.00 0.00 0.50 0.00 0.00 0.49 0.00 0.00 8 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.46 0.00 0.00 0.50 0.00 0.00 -0.49 0.00 0.00 10 1 -0.51 0.00 0.00 -0.49 0.00 0.00 0.50 0.00 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.51 0.00 0.00 -0.49 0.00 0.00 -0.50 0.00 0.00 16 17 18 A1 A1 A1 Frequencies -- 1032.0094 1111.9153 1131.6223 Red. masses -- 5.3166 2.3365 4.1408 Frc consts -- 3.3362 1.7020 3.1242 IR Inten -- 71.7793 43.6748 40.7635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.07 0.00 0.11 0.02 0.00 -0.11 -0.11 2 6 0.00 0.00 -0.22 0.00 0.00 0.29 0.00 0.00 -0.09 3 6 0.00 -0.24 0.07 0.00 -0.11 0.02 0.00 0.11 -0.11 4 6 0.00 0.29 0.09 0.00 -0.02 -0.08 0.00 0.13 0.07 5 6 0.00 0.00 -0.18 0.00 0.00 0.04 0.00 0.00 0.42 6 6 0.00 -0.29 0.09 0.00 0.02 -0.08 0.00 -0.13 0.07 7 1 0.00 -0.40 -0.09 0.00 -0.18 -0.43 0.00 -0.39 -0.33 8 17 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.05 9 1 0.00 0.40 -0.09 0.00 0.18 -0.43 0.00 0.39 -0.33 10 1 0.00 -0.35 -0.11 0.00 -0.33 -0.33 0.00 0.02 -0.31 11 35 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 12 1 0.00 0.35 -0.11 0.00 0.33 -0.33 0.00 -0.02 -0.31 19 20 21 B2 A1 B2 Frequencies -- 1132.9717 1205.9307 1302.6835 Red. masses -- 1.3079 1.1304 11.0940 Frc consts -- 0.9892 0.9686 11.0921 IR Inten -- 4.9032 0.2068 0.5438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.08 0.00 -0.03 0.05 0.00 -0.23 0.25 2 6 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.47 0.00 3 6 0.00 0.03 -0.08 0.00 0.03 0.05 0.00 -0.23 -0.25 4 6 0.00 0.03 0.07 0.00 0.02 -0.04 0.00 -0.23 0.24 5 6 0.00 -0.03 0.00 0.00 0.00 -0.02 0.00 0.49 0.00 6 6 0.00 0.03 -0.07 0.00 -0.02 -0.04 0.00 -0.23 -0.24 7 1 0.00 -0.19 -0.47 0.00 -0.24 -0.41 0.00 -0.06 0.09 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.19 0.47 0.00 0.24 -0.41 0.00 -0.06 -0.09 10 1 0.00 -0.18 -0.44 0.00 0.26 0.45 0.00 0.00 0.17 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.18 0.44 0.00 -0.26 0.45 0.00 0.00 -0.17 22 23 24 B2 B2 A1 Frequencies -- 1325.2720 1441.9181 1526.5094 Red. masses -- 1.2408 2.9813 2.3003 Frc consts -- 1.2840 3.6521 3.1582 IR Inten -- 0.0626 8.8647 104.2393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 0.04 0.18 0.00 0.11 -0.10 2 6 0.00 0.09 0.00 0.00 -0.16 0.00 0.00 0.00 0.13 3 6 0.00 0.01 0.03 0.00 0.04 -0.18 0.00 -0.11 -0.10 4 6 0.00 -0.02 0.04 0.00 0.04 0.18 0.00 0.11 -0.09 5 6 0.00 -0.09 0.00 0.00 -0.15 0.00 0.00 0.00 0.13 6 6 0.00 -0.02 -0.04 0.00 0.04 -0.18 0.00 -0.11 -0.09 7 1 0.00 0.25 0.42 0.00 0.34 0.29 0.00 0.17 0.43 8 17 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 9 1 0.00 0.25 -0.42 0.00 0.34 -0.29 0.00 -0.17 0.43 10 1 0.00 -0.25 -0.43 0.00 0.35 0.30 0.00 0.19 0.44 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.25 0.43 0.00 0.35 -0.30 0.00 -0.19 0.44 25 26 27 A1 B2 A1 Frequencies -- 1654.1283 1654.6863 3208.2163 Red. masses -- 6.1471 7.7327 1.0898 Frc consts -- 9.9097 12.4741 6.6090 IR Inten -- 0.1030 0.0429 0.0201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.31 0.00 0.24 -0.12 0.00 0.04 0.02 2 6 0.00 0.00 -0.16 0.00 -0.40 0.00 0.00 0.00 0.00 3 6 0.00 0.08 0.31 0.00 0.24 0.12 0.00 -0.04 0.02 4 6 0.00 0.09 -0.31 0.00 -0.24 0.11 0.00 0.04 0.02 5 6 0.00 0.00 0.18 0.00 0.40 0.00 0.00 0.00 0.00 6 6 0.00 -0.09 -0.31 0.00 -0.24 -0.11 0.00 -0.04 0.02 7 1 0.00 0.26 0.27 0.00 -0.03 0.31 0.00 0.44 -0.25 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.26 0.27 0.00 -0.03 -0.31 0.00 -0.44 -0.25 10 1 0.00 -0.25 -0.25 0.00 0.03 -0.31 0.00 0.43 -0.25 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.25 -0.25 0.00 0.03 0.31 0.00 -0.43 -0.25 28 29 30 B2 B2 A1 Frequencies -- 3209.5132 3220.1955 3221.7796 Red. masses -- 1.0900 1.0963 1.0971 Frc consts -- 6.6152 6.6980 6.7093 IR Inten -- 0.0002 0.4699 0.0416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.04 0.02 0.00 0.04 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.04 -0.02 0.00 0.04 -0.02 0.00 -0.04 0.02 4 6 0.00 -0.04 -0.02 0.00 0.04 0.02 0.00 -0.04 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 0.04 -0.02 7 1 0.00 0.43 -0.25 0.00 -0.43 0.25 0.00 -0.42 0.25 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.43 0.25 0.00 -0.43 -0.25 0.00 0.42 0.25 10 1 0.00 -0.43 0.25 0.00 -0.43 0.25 0.00 0.43 -0.25 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.43 -0.25 0.00 -0.43 -0.25 0.00 -0.43 -0.25 ------------------- - 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 17 and mass 34.96885 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 35 and mass 78.91834 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 189.91849 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 315.404134075.642334391.04646 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) 0.27461 0.02125 0.01973 Rotational constants (GHZ): 5.72200 0.44281 0.41100 Zero-point vibrational energy 214260.7 (Joules/Mol) 51.20953 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.89 279.00 384.42 417.50 493.44 (Kelvin) 612.03 726.38 733.14 920.37 1061.82 1088.25 1221.12 1226.81 1417.24 1432.05 1484.83 1599.80 1628.15 1630.09 1735.06 1874.27 1906.77 2074.60 2196.30 2379.92 2380.72 4615.90 4617.77 4633.14 4635.42 Zero-point correction= 0.081608 (Hartree/Particle) Thermal correction to Energy= 0.088437 Thermal correction to Enthalpy= 0.089381 Thermal correction to Gibbs Free Energy= 0.049272 Sum of electronic and zero-point Energies= -3265.296621 Sum of electronic and thermal Energies= -3265.289792 Sum of electronic and thermal Enthalpies= -3265.288848 Sum of electronic and thermal Free Energies= -3265.328957 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.495 24.864 84.416 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.630 Rotational 0.889 2.981 28.736 Vibrational 53.718 18.902 14.051 Vibration 1 0.602 1.955 3.609 Vibration 2 0.635 1.848 2.190 Vibration 3 0.672 1.733 1.614 Vibration 4 0.686 1.692 1.473 Vibration 5 0.722 1.590 1.198 Vibration 6 0.787 1.415 0.874 Vibration 7 0.860 1.239 0.646 Vibration 8 0.865 1.229 0.635 Q Log10(Q) Ln(Q) Total Bot 0.216935D-22 -22.663671 -52.185031 Total V=0 0.746672D+15 14.873130 34.246647 Vib (Bot) 0.495896D-36 -36.304609 -83.594452 Vib (Bot) 1 0.222507D+01 0.347344 0.799789 Vib (Bot) 2 0.103061D+01 0.013094 0.030149 Vib (Bot) 3 0.724346D+00 -0.140054 -0.322486 Vib (Bot) 4 0.658961D+00 -0.181140 -0.417091 Vib (Bot) 5 0.540404D+00 -0.267282 -0.615438 Vib (Bot) 6 0.411080D+00 -0.386074 -0.888967 Vib (Bot) 7 0.324132D+00 -0.489278 -1.126604 Vib (Bot) 8 0.319793D+00 -0.495131 -1.140081 Vib (V=0) 0.170683D+02 1.232191 2.837226 Vib (V=0) 1 0.278056D+01 0.444132 1.022652 Vib (V=0) 2 0.164549D+01 0.216296 0.498040 Vib (V=0) 3 0.138016D+01 0.139929 0.322198 Vib (V=0) 4 0.132718D+01 0.122930 0.283058 Vib (V=0) 5 0.123623D+01 0.092100 0.212067 Vib (V=0) 6 0.114729D+01 0.059674 0.137404 Vib (V=0) 7 0.109587D+01 0.039759 0.091549 Vib (V=0) 8 0.109352D+01 0.038827 0.089403 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.102874D+09 8.012306 18.449017 Rotational 0.425238D+06 5.628632 12.960404 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111818 0.000000000 0.000004130 2 6 0.000045678 0.000000000 -0.000025829 3 6 -0.000061176 0.000000000 0.000093690 4 6 0.000193172 0.000000000 -0.000053632 5 6 -0.000254234 0.000000000 0.000143758 6 6 0.000145529 0.000000000 -0.000137888 7 1 0.000006972 0.000000000 0.000078283 8 17 0.000061870 0.000000000 -0.000034985 9 1 -0.000063488 0.000000000 -0.000046326 10 1 -0.000003321 0.000000000 -0.000077912 11 35 -0.000024237 0.000000000 0.000013705 12 1 0.000065052 0.000000000 0.000043006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254234 RMS 0.000078850 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096631 RMS 0.000036526 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 --- 0.01745 0.01770 0.01886 0.02272 0.02633 Eigenvalues --- 0.02747 0.02941 0.02997 0.03277 0.11054 Eigenvalues --- 0.11296 0.11687 0.12439 0.15748 0.16937 Eigenvalues --- 0.17700 0.18475 0.19866 0.24080 0.27563 Eigenvalues --- 0.28735 0.36271 0.36463 0.36493 0.36550 Eigenvalues --- 0.43464 0.43834 0.48659 0.48699 0.53406 Angle between quadratic step and forces= 24.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013567 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.17D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61781 -0.00001 0.00000 -0.00002 -0.00002 2.61779 R2 2.62190 0.00005 0.00000 0.00015 0.00015 2.62205 R3 2.04376 -0.00008 0.00000 -0.00022 -0.00022 2.04354 R4 2.61781 -0.00001 0.00000 -0.00002 -0.00002 2.61779 R5 3.58360 0.00003 0.00000 0.00019 0.00019 3.58379 R6 2.62190 0.00005 0.00000 0.00015 0.00015 2.62205 R7 2.04376 -0.00008 0.00000 -0.00022 -0.00022 2.04354 R8 2.61793 -0.00009 0.00000 -0.00023 -0.00023 2.61770 R9 2.04413 -0.00008 0.00000 -0.00024 -0.00024 2.04389 R10 2.61793 -0.00009 0.00000 -0.00023 -0.00023 2.61770 R11 3.29093 0.00007 0.00000 0.00050 0.00050 3.29143 R12 2.04413 -0.00008 0.00000 -0.00024 -0.00024 2.04389 A1 2.08425 -0.00001 0.00000 -0.00007 -0.00007 2.08418 A2 2.09936 0.00000 0.00000 -0.00002 -0.00002 2.09933 A3 2.09958 0.00001 0.00000 0.00009 0.00009 2.09967 A4 2.11450 0.00001 0.00000 0.00018 0.00018 2.11467 A5 2.08434 -0.00001 0.00000 -0.00009 -0.00009 2.08426 A6 2.08434 -0.00001 0.00000 -0.00009 -0.00009 2.08426 A7 2.08425 -0.00001 0.00000 -0.00007 -0.00007 2.08418 A8 2.09936 0.00000 0.00000 -0.00002 -0.00002 2.09933 A9 2.09958 0.00001 0.00000 0.00009 0.00009 2.09967 A10 2.08472 -0.00004 0.00000 -0.00030 -0.00030 2.08442 A11 2.10394 0.00003 0.00000 0.00021 0.00021 2.10415 A12 2.09452 0.00001 0.00000 0.00008 0.00008 2.09461 A13 2.11394 0.00010 0.00000 0.00055 0.00055 2.11449 A14 2.08462 -0.00005 0.00000 -0.00028 -0.00028 2.08435 A15 2.08462 -0.00005 0.00000 -0.00028 -0.00028 2.08435 A16 2.08472 -0.00004 0.00000 -0.00030 -0.00030 2.08442 A17 2.10394 0.00003 0.00000 0.00021 0.00021 2.10415 A18 2.09452 0.00001 0.00000 0.00008 0.00008 2.09461 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000544 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.470825D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3853 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3874 -DE/DX = 0.0001 ! ! R3 R(1,12) 1.0815 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3853 -DE/DX = 0.0 ! ! R5 R(2,11) 1.8964 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3874 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.0815 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3853 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.0817 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3853 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.7415 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0817 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.4186 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.2842 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.2972 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1518 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.4241 -DE/DX = 0.0 ! ! A6 A(3,2,11) 119.4241 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4186 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.2842 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.2972 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.4455 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.547 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.0074 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.1199 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 119.44 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.44 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4455 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.547 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0074 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-1\Freq\RM062X\6-311+G(2d,p)\C6H4Br1Cl1\ZDANOVSKAIA\ 14-May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/ 6-311+G(2d,p) Freq\\21. 1-bromo-4-chlorobenzene\\0,1\C,-0.0007769777,0 .,-0.0001423564\C,0.0007247234,0.,1.3851418908\C,1.1870274124,0.,2.100 4744226\C,2.3947002783,0.,1.4174367837\C,2.393583635,0.,0.0320877077\C ,1.2070269147,0.,-0.6829482766\H,1.2271573058,0.,-1.7644675283\Cl,3.90 95023048,0.,-0.825096177\H,3.3318511707,0.,1.9576564884\H,1.1718243132 ,0.,3.1818788075\Br,-1.6500085844,0.,2.318557395\H,-0.9352896626,0.,-0 .5445251442\\Version=EM64L-G09RevD.01\State=1-A1\HF=-3265.378229\RMSD= 1.211e-09\RMSF=7.885e-05\ZeroPoint=0.0816076\Thermal=0.0884372\Dipole= 0.0214984,0.,-0.0121564\DipoleDeriv=-0.1688862,0.,0.1805361,0.0000002, 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File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Sun May 14 14:51:09 2017.