Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124455/Gau-14813.inp" -scrdir="/scratch/webmo-13362/124455/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14814. 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 18-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; ------------------- 14. p-bromo-anisole ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 Br 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.51047 B2 1.34488 B3 1.34225 B4 1.34234 B5 1.3424 B6 1.34249 B7 1.10325 B8 1.10406 B9 1.89227 B10 1.10403 B11 1.10349 B12 1.11359 B13 1.11419 B14 1.11419 A1 120.06452 A2 121.07605 A3 119.77963 A4 119.83547 A5 119.87858 A6 119.0336 A7 120.97962 A8 120.07596 A9 119.17015 A10 119.55379 A11 112.69781 A12 110.30795 A13 110.30795 D1 -180. D2 0. D3 0. D4 0. D5 -180. D6 180. D7 180. D8 -180. D9 180. D10 -180. D11 -58.81725 D12 58.81725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5105 estimate D2E/DX2 ! ! R2 R(1,13) 1.1136 estimate D2E/DX2 ! ! R3 R(1,14) 1.1142 estimate D2E/DX2 ! ! R4 R(1,15) 1.1142 estimate D2E/DX2 ! ! R5 R(2,3) 1.3449 estimate D2E/DX2 ! ! R6 R(2,7) 1.3449 estimate D2E/DX2 ! ! R7 R(3,4) 1.3422 estimate D2E/DX2 ! ! R8 R(3,12) 1.1035 estimate D2E/DX2 ! ! R9 R(4,5) 1.3423 estimate D2E/DX2 ! ! R10 R(4,11) 1.104 estimate D2E/DX2 ! ! R11 R(5,6) 1.3424 estimate D2E/DX2 ! ! R12 R(5,10) 1.8923 estimate D2E/DX2 ! ! R13 R(6,7) 1.3425 estimate D2E/DX2 ! ! R14 R(6,9) 1.1041 estimate D2E/DX2 ! ! R15 R(7,8) 1.1032 estimate D2E/DX2 ! ! A1 A(2,1,13) 112.6978 estimate D2E/DX2 ! ! A2 A(2,1,14) 110.308 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.308 estimate D2E/DX2 ! ! A4 A(13,1,14) 108.3038 estimate D2E/DX2 ! ! A5 A(13,1,15) 108.3038 estimate D2E/DX2 ! ! A6 A(14,1,15) 106.7086 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0645 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.4668 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.4687 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.076 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.5538 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.3702 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.7796 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.1702 estimate D2E/DX2 ! ! A15 A(5,4,11) 121.0502 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.8355 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.076 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.0886 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.8786 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.9796 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.1418 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.9616 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.0048 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.0336 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -58.8172 estimate D2E/DX2 ! ! D4 D(14,1,2,7) 121.1828 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 58.8172 estimate D2E/DX2 ! ! D6 D(15,1,2,7) -121.1828 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D17 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D21 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -180.0 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D29 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D30 D(9,6,7,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 79 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 1.510471 3 6 0 1.163938 0.000000 2.184220 4 6 0 1.187634 0.000000 3.526257 5 6 0 0.034512 0.000000 4.213414 6 6 0 -1.135312 0.000000 3.554969 7 6 0 -1.147149 0.000000 2.212532 8 1 0 -2.116440 0.000000 1.685628 9 1 0 -2.094841 0.000000 4.101099 10 35 0 0.058132 0.000000 6.105541 11 1 0 2.160991 0.000000 4.047262 12 1 0 2.115895 0.000000 1.626118 13 1 0 -1.027346 0.000000 -0.429702 14 1 0 0.541034 0.893961 -0.386697 15 1 0 0.541034 -0.893961 -0.386697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510471 0.000000 3 C 2.474988 1.344875 0.000000 4 C 3.720882 2.339630 1.342246 0.000000 5 C 4.213556 2.703164 2.322334 1.342339 0.000000 6 C 3.731854 2.338569 2.676846 2.323123 1.342400 7 C 2.492238 1.344932 2.311261 2.679008 2.323759 8 H 2.705672 2.123676 3.318053 3.782171 3.319081 9 H 4.605146 3.331623 3.780750 3.332429 2.132313 10 Br 6.105818 4.595437 4.074256 2.815755 1.892274 11 H 4.588051 3.332445 2.113065 1.104025 2.132961 12 H 2.668572 2.119053 1.103494 2.114757 3.320581 13 H 1.113590 2.195384 3.410910 4.533844 4.762990 14 H 1.114190 2.165902 2.792273 4.065522 4.713466 15 H 1.114190 2.165902 2.792273 4.065522 4.713466 6 7 8 9 10 6 C 0.000000 7 C 1.342489 0.000000 8 H 2.111172 1.103246 0.000000 9 H 1.104063 2.113009 2.415568 0.000000 10 Br 2.815977 4.075319 4.925890 2.941612 0.000000 11 H 3.332862 3.782860 4.886076 4.256173 2.942538 12 H 3.780319 3.315319 4.232754 4.884243 4.929464 13 H 3.986133 2.644948 2.379233 4.654858 6.624776 14 H 4.375618 3.225698 3.486527 5.280845 6.571265 15 H 4.375618 3.225698 3.486527 5.280845 6.571265 11 12 13 14 15 11 H 0.000000 12 H 2.421564 0.000000 13 H 5.496244 3.755844 0.000000 14 H 4.804521 2.707542 1.805778 0.000000 15 H 4.804521 2.707542 1.805778 1.787923 0.000000 Stoichiometry C7H7Br Framework group CS[SG(C7H5Br),X(H2)] Deg. of freedom 26 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011122 -3.894912 0.000000 2 6 0 -0.006010 -2.384538 0.000000 3 6 0 1.150211 -1.697631 0.000000 4 6 0 1.158683 -0.355411 0.000000 5 6 0 -0.002158 0.318623 0.000000 6 6 0 -1.164438 -0.353048 0.000000 7 6 0 -1.161049 -1.695533 0.000000 8 1 0 -2.124301 -2.233397 0.000000 9 1 0 -2.130100 0.182164 0.000000 10 35 0 0.000000 2.210896 0.000000 11 1 0 2.126069 0.176601 0.000000 12 1 0 2.108437 -2.244899 0.000000 13 1 0 -1.011284 -4.336238 0.000000 14 1 0 0.556507 -4.275448 -0.893961 15 1 0 0.556507 -4.275448 0.893961 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8862367 0.6571513 0.5933899 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 528.8568390472 Hartrees. NAtoms= 15 NActive= 15 NUniq= 14 SFac= 1.15D+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= 284 RedAO= T EigKep= 2.68D-06 NBF= 201 83 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 201 83 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 (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -2845.06957019 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -485.32111 -63.31421 -57.14110 -57.13855 -57.13851 Alpha occ. eigenvalues -- -10.59145 -10.54831 -10.54710 -10.54650 -10.54613 Alpha occ. eigenvalues -- -10.54166 -10.54157 -9.00901 -6.83659 -6.82674 Alpha occ. eigenvalues -- -6.82665 -2.86786 -2.86430 -2.86418 -2.85544 Alpha occ. eigenvalues -- -2.85543 -1.01225 -0.92098 -0.87054 -0.85193 Alpha occ. eigenvalues -- -0.77217 -0.71260 -0.67829 -0.58760 -0.56571 Alpha occ. eigenvalues -- -0.52121 -0.50373 -0.50370 -0.47246 -0.46126 Alpha occ. eigenvalues -- -0.45713 -0.41262 -0.40759 -0.37515 -0.34867 Alpha occ. eigenvalues -- -0.32951 -0.29624 Alpha virt. eigenvalues -- 0.00502 0.01076 0.01512 0.02035 0.02325 Alpha virt. eigenvalues -- 0.02424 0.04602 0.04760 0.05295 0.05753 Alpha virt. eigenvalues -- 0.05804 0.07237 0.07782 0.08776 0.08899 Alpha virt. eigenvalues -- 0.10396 0.10466 0.11736 0.13205 0.14192 Alpha virt. eigenvalues -- 0.14715 0.14931 0.15152 0.16458 0.16642 Alpha virt. eigenvalues -- 0.17835 0.17880 0.18389 0.20049 0.20418 Alpha virt. eigenvalues -- 0.21450 0.21980 0.22278 0.22676 0.23785 Alpha virt. eigenvalues -- 0.24395 0.24586 0.24820 0.25673 0.26345 Alpha virt. eigenvalues -- 0.27199 0.28303 0.29230 0.33035 0.33524 Alpha virt. eigenvalues -- 0.35703 0.37161 0.37537 0.39231 0.39579 Alpha virt. eigenvalues -- 0.42692 0.43437 0.43531 0.45953 0.46175 Alpha virt. eigenvalues -- 0.49894 0.50868 0.52177 0.54510 0.54877 Alpha virt. eigenvalues -- 0.55568 0.55816 0.56675 0.57204 0.58154 Alpha virt. eigenvalues -- 0.61258 0.61359 0.62406 0.62649 0.64075 Alpha virt. eigenvalues -- 0.64137 0.65884 0.67754 0.68573 0.68624 Alpha virt. eigenvalues -- 0.69904 0.70580 0.72083 0.72636 0.73726 Alpha virt. eigenvalues -- 0.76397 0.77172 0.80968 0.81566 0.81925 Alpha virt. eigenvalues -- 0.83014 0.83947 0.84771 0.88150 0.88312 Alpha virt. eigenvalues -- 0.88868 0.89984 0.90912 0.94396 0.95818 Alpha virt. eigenvalues -- 0.96911 0.98465 1.02542 1.03824 1.06813 Alpha virt. eigenvalues -- 1.07151 1.11139 1.11430 1.16180 1.20850 Alpha virt. eigenvalues -- 1.20941 1.22727 1.24686 1.29455 1.29511 Alpha virt. eigenvalues -- 1.33374 1.33702 1.35247 1.36291 1.37928 Alpha virt. eigenvalues -- 1.40316 1.42025 1.44101 1.48752 1.49558 Alpha virt. eigenvalues -- 1.51635 1.53170 1.58511 1.62832 1.62962 Alpha virt. eigenvalues -- 1.66992 1.68394 1.75382 1.79213 1.80853 Alpha virt. eigenvalues -- 1.82464 1.82785 1.85957 1.88253 1.92997 Alpha virt. eigenvalues -- 1.93869 1.96291 1.99269 2.02032 2.05016 Alpha virt. eigenvalues -- 2.07160 2.11141 2.18638 2.19536 2.22308 Alpha virt. eigenvalues -- 2.27758 2.30836 2.32312 2.32762 2.35725 Alpha virt. eigenvalues -- 2.38674 2.41297 2.47195 2.50551 2.56390 Alpha virt. eigenvalues -- 2.67293 2.68853 2.73303 2.75007 2.75898 Alpha virt. eigenvalues -- 2.76391 2.78385 2.82158 2.88251 2.90744 Alpha virt. eigenvalues -- 2.90901 2.92226 2.95203 2.98693 2.99938 Alpha virt. eigenvalues -- 3.02294 3.06912 3.10717 3.14177 3.20215 Alpha virt. eigenvalues -- 3.22078 3.22996 3.24958 3.25536 3.29007 Alpha virt. eigenvalues -- 3.33123 3.34161 3.35071 3.37397 3.37398 Alpha virt. eigenvalues -- 3.43363 3.46138 3.47928 3.48792 3.50745 Alpha virt. eigenvalues -- 3.57057 3.60294 3.60667 3.62227 3.63027 Alpha virt. eigenvalues -- 3.63892 3.65637 3.67033 3.67979 3.73535 Alpha virt. eigenvalues -- 3.76345 3.81005 3.84351 3.84850 3.89173 Alpha virt. eigenvalues -- 3.93451 3.94876 3.96620 4.00345 4.01624 Alpha virt. eigenvalues -- 4.11099 4.13505 4.17063 4.19456 4.32231 Alpha virt. eigenvalues -- 4.53406 4.56691 4.73666 4.90106 4.91289 Alpha virt. eigenvalues -- 5.45094 6.34200 6.38911 6.39709 6.56170 Alpha virt. eigenvalues -- 6.57167 7.14864 7.65840 7.78628 7.96131 Alpha virt. eigenvalues -- 23.64372 24.04276 24.19084 24.23111 24.24090 Alpha virt. eigenvalues -- 24.29900 24.40006 48.54637 290.81153 290.95080 Alpha virt. eigenvalues -- 291.161871021.15195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.040470 -0.665742 -0.243533 0.011056 -0.098329 0.119106 2 C -0.665742 6.759362 0.254806 0.118488 -1.053117 0.113133 3 C -0.243533 0.254806 7.152279 -0.359242 -0.143951 -0.658085 4 C 0.011056 0.118488 -0.359242 8.293557 -0.045733 -1.451834 5 C -0.098329 -1.053117 -0.143951 -0.045733 7.145238 -0.049556 6 C 0.119106 0.113133 -0.658085 -1.451834 -0.049556 8.566104 7 C 0.340624 -0.136542 -0.216489 -0.814777 0.128602 -0.796257 8 H 0.000839 -0.014160 0.000415 -0.003433 0.009643 0.036823 9 H -0.001527 0.008720 -0.015837 -0.000011 -0.011345 0.362919 10 Br -0.000472 0.078886 0.088303 0.218678 -0.604689 0.238584 11 H -0.001198 0.020193 -0.011056 0.376912 -0.024712 -0.006319 12 H 0.001961 0.031213 0.289279 -0.006634 0.003094 -0.010375 13 H 0.463280 -0.169558 -0.059076 0.004006 0.001099 0.038449 14 H 0.392179 0.005841 -0.013380 0.000783 -0.000230 -0.001299 15 H 0.392179 0.005841 -0.013380 0.000783 -0.000230 -0.001299 7 8 9 10 11 12 1 C 0.340624 0.000839 -0.001527 -0.000472 -0.001198 0.001961 2 C -0.136542 -0.014160 0.008720 0.078886 0.020193 0.031213 3 C -0.216489 0.000415 -0.015837 0.088303 -0.011056 0.289279 4 C -0.814777 -0.003433 -0.000011 0.218678 0.376912 -0.006634 5 C 0.128602 0.009643 -0.011345 -0.604689 -0.024712 0.003094 6 C -0.796257 0.036823 0.362919 0.238584 -0.006319 -0.010375 7 C 7.768765 0.309198 0.001637 0.063842 -0.009488 0.032669 8 H 0.309198 0.536795 -0.006214 -0.000383 0.000052 -0.000308 9 H 0.001637 -0.006214 0.519627 -0.007522 0.000055 0.000055 10 Br 0.063842 -0.000383 -0.007522 35.029171 -0.007244 -0.000308 11 H -0.009488 0.000052 0.000055 -0.007244 0.519238 -0.006133 12 H 0.032669 -0.000308 0.000055 -0.000308 -0.006133 0.533060 13 H 0.089470 0.003101 -0.000021 -0.000045 0.000017 0.000195 14 H -0.026058 0.000232 0.000010 -0.000018 -0.000011 0.000537 15 H -0.026058 0.000232 0.000010 -0.000018 -0.000011 0.000537 13 14 15 1 C 0.463280 0.392179 0.392179 2 C -0.169558 0.005841 0.005841 3 C -0.059076 -0.013380 -0.013380 4 C 0.004006 0.000783 0.000783 5 C 0.001099 -0.000230 -0.000230 6 C 0.038449 -0.001299 -0.001299 7 C 0.089470 -0.026058 -0.026058 8 H 0.003101 0.000232 0.000232 9 H -0.000021 0.000010 0.000010 10 Br -0.000045 -0.000018 -0.000018 11 H 0.000017 -0.000011 -0.000011 12 H 0.000195 0.000537 0.000537 13 H 0.518307 -0.021944 -0.021944 14 H -0.021944 0.523966 -0.036384 15 H -0.021944 -0.036384 0.523966 Mulliken charges: 1 1 C -0.750894 2 C 0.642635 3 C -0.051053 4 C -0.342601 5 C 0.744216 6 C -0.500094 7 C -0.709138 8 H 0.127169 9 H 0.149443 10 Br -0.096765 11 H 0.149706 12 H 0.131158 13 H 0.154665 14 H 0.175777 15 H 0.175777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.244675 2 C 0.642635 3 C 0.080105 4 C -0.192895 5 C 0.744216 6 C -0.350651 7 C -0.581970 10 Br -0.096765 Electronic spatial extent (au): = 1743.6962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0453 Y= -2.3467 Z= 0.0000 Tot= 2.3471 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2226 YY= -56.6124 ZZ= -63.3906 XY= -0.1346 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1859 YY= 1.7962 ZZ= -4.9821 XY= -0.1346 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6484 YYY= 55.1710 ZZZ= 0.0000 XYY= 0.2581 XXY= 17.2644 XXZ= 0.0000 XZZ= 0.7824 YZZ= 24.8008 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.8618 YYYY= -1663.9251 ZZZZ= -81.1402 XXXY= 3.8813 XXXZ= 0.0000 YYYX= 1.4729 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -329.9732 XXZZ= -72.4942 YYZZ= -309.5466 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.9807 N-N= 5.288568390472D+02 E-N=-7.840148458493D+03 KE= 2.841743345722D+03 Symmetry A' KE= 2.456115308620D+03 Symmetry A" KE= 3.856280371019D+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 0.002924319 0.000000000 -0.013834073 2 6 -0.004035764 0.000000001 -0.057396556 3 6 0.050893863 0.000000000 -0.028463729 4 6 0.059108695 0.000000000 0.031584049 5 6 -0.001054927 0.000000000 0.039014057 6 6 -0.056643200 -0.000000001 0.036014389 7 6 -0.050803440 0.000000000 -0.029260312 8 1 0.010554004 0.000000000 0.005259244 9 1 0.012775881 0.000000000 -0.004522947 10 35 0.000089614 0.000000000 0.004734883 11 1 -0.012883721 0.000000000 -0.004163134 12 1 -0.009708749 0.000000000 0.006002918 13 1 0.013791330 0.000000000 0.006994116 14 1 -0.007503953 -0.010700845 0.004018548 15 1 -0.007503953 0.010700845 0.004018548 ------------------------------------------------------------------- Cartesian Forces: Max 0.059108695 RMS 0.022181082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052674245 RMS 0.015460563 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00627 0.01922 0.02822 0.02832 0.02836 Eigenvalues --- 0.02844 0.02850 0.02851 0.02851 0.02852 Eigenvalues --- 0.06939 0.07320 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18634 Eigenvalues --- 0.22000 0.22977 0.24000 0.25000 0.25000 Eigenvalues --- 0.31303 0.32160 0.32160 0.32223 0.33237 Eigenvalues --- 0.33241 0.33299 0.33326 0.49956 0.50368 Eigenvalues --- 0.56222 0.56407 0.56666 0.56690 RFO step: Lambda=-2.94479694D-02 EMin= 6.27434237D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03706227 RMS(Int)= 0.00015069 Iteration 2 RMS(Cart)= 0.00016106 RMS(Int)= 0.00002297 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002297 ClnCor: largest displacement from symmetrization is 1.62D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85438 -0.00120 0.00000 -0.00350 -0.00350 2.85088 R2 2.10438 -0.01542 0.00000 -0.04386 -0.04386 2.06052 R3 2.10551 -0.01362 0.00000 -0.03881 -0.03881 2.06671 R4 2.10551 -0.01362 0.00000 -0.03881 -0.03881 2.06671 R5 2.54145 0.05267 0.00000 0.08942 0.08944 2.63089 R6 2.54155 0.05096 0.00000 0.08655 0.08657 2.62812 R7 2.53648 0.05038 0.00000 0.08446 0.08446 2.62094 R8 2.08530 -0.01141 0.00000 -0.03149 -0.03149 2.05381 R9 2.53665 0.04839 0.00000 0.08089 0.08087 2.61752 R10 2.08631 -0.01332 0.00000 -0.03682 -0.03682 2.04948 R11 2.53677 0.04657 0.00000 0.07786 0.07784 2.61461 R12 3.57588 0.00474 0.00000 0.02195 0.02195 3.59783 R13 2.53694 0.05231 0.00000 0.08779 0.08779 2.62472 R14 2.08638 -0.01334 0.00000 -0.03687 -0.03687 2.04951 R15 2.08483 -0.01178 0.00000 -0.03249 -0.03249 2.05234 A1 1.96695 -0.00252 0.00000 -0.01576 -0.01575 1.95120 A2 1.92524 0.00147 0.00000 0.00898 0.00893 1.93417 A3 1.92524 0.00147 0.00000 0.00898 0.00893 1.93417 A4 1.89026 -0.00013 0.00000 -0.00301 -0.00300 1.88726 A5 1.89026 -0.00013 0.00000 -0.00301 -0.00300 1.88726 A6 1.86242 -0.00009 0.00000 0.00452 0.00441 1.86683 A7 2.09552 0.00115 0.00000 0.00352 0.00350 2.09902 A8 2.12000 0.00093 0.00000 0.00273 0.00271 2.12270 A9 2.06767 -0.00208 0.00000 -0.00625 -0.00621 2.06146 A10 2.11318 0.00094 0.00000 0.00445 0.00447 2.11765 A11 2.08661 -0.00019 0.00000 -0.00074 -0.00075 2.08586 A12 2.08340 -0.00075 0.00000 -0.00371 -0.00372 2.07968 A13 2.09055 -0.00169 0.00000 -0.00727 -0.00729 2.08326 A14 2.07991 0.00336 0.00000 0.01691 0.01693 2.09684 A15 2.11272 -0.00167 0.00000 -0.00965 -0.00964 2.10309 A16 2.09152 0.00363 0.00000 0.01203 0.01198 2.10351 A17 2.09572 -0.00186 0.00000 -0.00619 -0.00617 2.08956 A18 2.09594 -0.00177 0.00000 -0.00584 -0.00582 2.09012 A19 2.09228 -0.00194 0.00000 -0.00823 -0.00825 2.08402 A20 2.11149 -0.00152 0.00000 -0.00902 -0.00901 2.10248 A21 2.07942 0.00346 0.00000 0.01726 0.01727 2.09668 A22 2.11118 0.00113 0.00000 0.00527 0.00530 2.11647 A23 2.09448 -0.00101 0.00000 -0.00496 -0.00497 2.08951 A24 2.07753 -0.00013 0.00000 -0.00032 -0.00033 2.07720 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02655 -0.00085 0.00000 -0.00827 -0.00832 -1.03487 D4 2.11504 -0.00085 0.00000 -0.00827 -0.00832 2.10672 D5 1.02655 0.00085 0.00000 0.00827 0.00832 1.03487 D6 -2.11504 0.00085 0.00000 0.00827 0.00832 -2.10672 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.052674 0.000450 NO RMS Force 0.015461 0.000300 NO Maximum Displacement 0.105281 0.001800 NO RMS Displacement 0.037010 0.001200 NO Predicted change in Energy=-1.553528D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002778 0.000000 -0.041057 2 6 0 0.001733 0.000000 1.467564 3 6 0 1.203701 0.000000 2.170069 4 6 0 1.228573 0.000000 3.556788 5 6 0 0.033751 0.000000 4.257495 6 6 0 -1.175332 0.000000 3.584851 7 6 0 -1.183025 0.000000 2.195929 8 1 0 -2.135675 0.000000 1.674422 9 1 0 -2.110308 0.000000 4.134463 10 35 0 0.055910 0.000000 6.161253 11 1 0 2.176101 0.000000 4.084442 12 1 0 2.143172 0.000000 1.623627 13 1 0 -1.009377 0.000000 -0.446611 14 1 0 0.525041 0.878922 -0.429409 15 1 0 0.525041 -0.878922 -0.429409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508621 0.000000 3 C 2.516207 1.392207 0.000000 4 C 3.800929 2.422807 1.386941 0.000000 5 C 4.298663 2.790114 2.392933 1.385133 0.000000 6 C 3.812500 2.422476 2.767925 2.404070 1.383594 7 C 2.531844 1.390743 2.386866 2.769069 2.393866 8 H 2.741505 2.147395 3.375959 3.855058 3.373229 9 H 4.679754 3.401921 3.852467 3.388486 2.147586 10 Br 6.202538 4.694002 4.152947 2.856288 1.903887 11 H 4.662947 3.402341 2.147180 1.084540 2.149328 12 H 2.711542 2.147117 1.086832 2.138598 3.374451 13 H 1.090381 2.164812 3.427059 4.586461 4.818374 14 H 1.093654 2.155194 2.826724 4.142128 4.793843 15 H 1.093654 2.155194 2.826724 4.142128 4.793843 6 7 8 9 10 6 C 0.000000 7 C 1.388943 0.000000 8 H 2.138223 1.086054 0.000000 9 H 1.084552 2.148899 2.460172 0.000000 10 Br 2.855487 4.154365 4.993466 2.966544 0.000000 11 H 3.388465 3.853596 4.939596 4.286701 2.967887 12 H 3.854720 3.375072 4.279148 4.939270 4.994668 13 H 4.034877 2.648240 2.401526 4.711506 6.693183 14 H 4.447253 3.253059 3.504000 5.342892 6.665539 15 H 4.447253 3.253059 3.504000 5.342892 6.665539 11 12 13 14 15 11 H 0.000000 12 H 2.461036 0.000000 13 H 5.538747 3.771531 0.000000 14 H 4.886037 2.757862 1.768400 0.000000 15 H 4.886037 2.757862 1.768400 1.757844 0.000000 Stoichiometry C7H7Br Framework group CS[SG(C7H5Br),X(H2)] Deg. of freedom 26 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017288 -3.957861 0.000000 2 6 0 -0.023135 -2.449251 0.000000 3 6 0 1.176590 -1.742922 0.000000 4 6 0 1.197048 -0.356132 0.000000 5 6 0 0.000000 0.340768 0.000000 6 6 0 -1.206935 -0.335722 0.000000 7 6 0 -1.210206 -1.724661 0.000000 8 1 0 -2.161191 -2.249199 0.000000 9 1 0 -2.143656 0.210910 0.000000 10 35 0 0.016098 2.244587 0.000000 11 1 0 2.142890 0.174537 0.000000 12 1 0 2.117796 -2.286371 0.000000 13 1 0 -1.028146 -4.366635 0.000000 14 1 0 0.506210 -4.344548 -0.878922 15 1 0 0.506210 -4.344548 0.878922 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5849368 0.6355542 0.5726325 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 519.5422264465 Hartrees. NAtoms= 15 NActive= 15 NUniq= 14 SFac= 1.15D+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= 284 RedAO= T EigKep= 3.67D-06 NBF= 201 83 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 201 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/124455/Gau-14814.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003675 Ang= 0.42 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -2845.08413161 A.U. after 14 cycles NFock= 14 Conv=0.21D-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 0.001662677 0.000000000 0.000043581 2 6 -0.001032863 0.000000000 -0.003047283 3 6 0.001276300 0.000000000 0.000203616 4 6 0.004049275 0.000000000 0.000795657 5 6 -0.000827656 0.000000000 -0.000582429 6 6 -0.003108822 0.000000000 0.002245453 7 6 -0.000485009 0.000000000 -0.001114828 8 1 0.001395203 0.000000000 0.000568250 9 1 0.002011723 0.000000000 -0.000248748 10 35 0.000017994 0.000000000 -0.002045536 11 1 -0.002037569 0.000000000 -0.000106516 12 1 -0.001373227 0.000000000 0.000891468 13 1 0.000474665 0.000000000 0.001018762 14 1 -0.001011345 -0.000566618 0.000689276 15 1 -0.001011345 0.000566618 0.000689276 ------------------------------------------------------------------- Cartesian Forces: Max 0.004049275 RMS 0.001259065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002440689 RMS 0.000796300 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.46D-02 DEPred=-1.55D-02 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0413D-01 Trust test= 9.37D-01 RLast= 2.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00627 0.01917 0.02822 0.02832 0.02836 Eigenvalues --- 0.02844 0.02850 0.02851 0.02851 0.02852 Eigenvalues --- 0.07034 0.07214 0.15952 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.18694 Eigenvalues --- 0.22000 0.22919 0.23968 0.24997 0.25000 Eigenvalues --- 0.31208 0.32129 0.32160 0.32253 0.33022 Eigenvalues --- 0.33239 0.33281 0.33318 0.50311 0.50634 Eigenvalues --- 0.56185 0.56568 0.56643 0.59657 RFO step: Lambda=-1.77216251D-04 EMin= 6.27434237D-03 Quartic linear search produced a step of 0.02115. Iteration 1 RMS(Cart)= 0.00598824 RMS(Int)= 0.00002225 Iteration 2 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000471 ClnCor: largest displacement from symmetrization is 5.17D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85088 -0.00244 -0.00007 -0.00791 -0.00798 2.84290 R2 2.06052 -0.00083 -0.00093 -0.00197 -0.00289 2.05763 R3 2.06671 -0.00118 -0.00082 -0.00317 -0.00399 2.06272 R4 2.06671 -0.00118 -0.00082 -0.00317 -0.00399 2.06272 R5 2.63089 0.00120 0.00189 0.00084 0.00273 2.63362 R6 2.62812 0.00000 0.00183 -0.00131 0.00052 2.62864 R7 2.62094 -0.00036 0.00179 -0.00192 -0.00013 2.62081 R8 2.05381 -0.00164 -0.00067 -0.00455 -0.00521 2.04860 R9 2.61752 0.00027 0.00171 -0.00077 0.00094 2.61846 R10 2.04948 -0.00183 -0.00078 -0.00508 -0.00586 2.04362 R11 2.61461 -0.00065 0.00165 -0.00241 -0.00076 2.61385 R12 3.59783 -0.00205 0.00046 -0.01150 -0.01104 3.58679 R13 2.62472 0.00043 0.00186 -0.00060 0.00125 2.62598 R14 2.04951 -0.00186 -0.00078 -0.00516 -0.00594 2.04357 R15 2.05234 -0.00149 -0.00069 -0.00409 -0.00478 2.04756 A1 1.95120 -0.00120 -0.00033 -0.00950 -0.00985 1.94135 A2 1.93417 -0.00005 0.00019 0.00057 0.00075 1.93491 A3 1.93417 -0.00005 0.00019 0.00057 0.00075 1.93491 A4 1.88726 0.00035 -0.00006 0.00033 0.00025 1.88751 A5 1.88726 0.00035 -0.00006 0.00033 0.00025 1.88751 A6 1.86683 0.00071 0.00009 0.00847 0.00855 1.87538 A7 2.09902 0.00056 0.00007 0.00206 0.00214 2.10116 A8 2.12270 -0.00070 0.00006 -0.00303 -0.00297 2.11973 A9 2.06146 0.00014 -0.00013 0.00097 0.00084 2.06230 A10 2.11765 0.00004 0.00009 0.00049 0.00058 2.11823 A11 2.08586 0.00007 -0.00002 0.00031 0.00029 2.08615 A12 2.07968 -0.00011 -0.00008 -0.00079 -0.00087 2.07881 A13 2.08326 -0.00113 -0.00015 -0.00493 -0.00509 2.07817 A14 2.09684 0.00149 0.00036 0.00821 0.00857 2.10541 A15 2.10309 -0.00036 -0.00020 -0.00328 -0.00349 2.09960 A16 2.10351 0.00191 0.00025 0.00766 0.00791 2.11142 A17 2.08956 -0.00101 -0.00013 -0.00404 -0.00417 2.08539 A18 2.09012 -0.00090 -0.00012 -0.00362 -0.00374 2.08638 A19 2.08402 -0.00114 -0.00017 -0.00512 -0.00529 2.07873 A20 2.10248 -0.00025 -0.00019 -0.00246 -0.00265 2.09983 A21 2.09668 0.00138 0.00037 0.00758 0.00794 2.10463 A22 2.11647 0.00018 0.00011 0.00094 0.00105 2.11752 A23 2.08951 -0.00027 -0.00011 -0.00160 -0.00171 2.08780 A24 2.07720 0.00010 -0.00001 0.00067 0.00066 2.07786 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03487 -0.00041 -0.00018 -0.00565 -0.00582 -1.04070 D4 2.10672 -0.00041 -0.00018 -0.00565 -0.00582 2.10090 D5 1.03487 0.00041 0.00018 0.00565 0.00582 1.04070 D6 -2.10672 0.00041 0.00018 0.00565 0.00582 -2.10090 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002441 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.027670 0.001800 NO RMS Displacement 0.005989 0.001200 NO Predicted change in Energy=-9.275058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003510 0.000000 -0.038431 2 6 0 0.004648 0.000000 1.465968 3 6 0 1.207380 0.000000 2.170032 4 6 0 1.232102 0.000000 3.556683 5 6 0 0.033225 0.000000 4.251426 6 6 0 -1.177328 0.000000 3.582268 7 6 0 -1.181452 0.000000 2.192668 8 1 0 -2.130196 0.000000 1.669304 9 1 0 -2.106638 0.000000 4.135288 10 35 0 0.053374 0.000000 6.149364 11 1 0 2.172318 0.000000 4.091009 12 1 0 2.144999 0.000000 1.625895 13 1 0 -1.011735 0.000000 -0.431969 14 1 0 0.518939 0.879996 -0.427544 15 1 0 0.518939 -0.879996 -0.427544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504399 0.000000 3 C 2.515275 1.393653 0.000000 4 C 3.799248 2.424404 1.386872 0.000000 5 C 4.289959 2.785604 2.389736 1.385631 0.000000 6 C 3.808390 2.424004 2.771506 2.409566 1.383189 7 C 2.526249 1.391017 2.388939 2.772324 2.390382 8 H 2.732958 2.144506 3.374928 3.855807 3.368641 9 H 4.676821 3.403351 3.852914 3.388505 2.143012 10 Br 6.187996 4.683650 4.143286 2.848051 1.898045 11 H 4.664333 3.404355 2.149711 1.081439 2.145100 12 H 2.712186 2.146317 1.084073 2.135725 3.369421 13 H 1.088850 2.152951 3.419777 4.576478 4.798555 14 H 1.091545 2.150413 2.827675 4.142108 4.785715 15 H 1.091545 2.150413 2.827675 4.142108 4.785715 6 7 8 9 10 6 C 0.000000 7 C 1.389606 0.000000 8 H 2.137144 1.083524 0.000000 9 H 1.081410 2.151683 2.466096 0.000000 10 Br 2.846859 4.144905 4.983865 2.953329 0.000000 11 H 3.388060 3.853761 4.937234 4.279185 2.954108 12 H 3.855548 3.374390 4.275415 4.936949 4.983640 13 H 4.017651 2.630118 2.380400 4.696663 6.666963 14 H 4.441881 3.245186 3.491287 5.337367 6.651832 15 H 4.441881 3.245186 3.491287 5.337367 6.651832 11 12 13 14 15 11 H 0.000000 12 H 2.465265 0.000000 13 H 5.531322 3.768258 0.000000 14 H 4.891357 2.763164 1.765609 0.000000 15 H 4.891357 2.763164 1.765609 1.759991 0.000000 Stoichiometry C7H7Br Framework group CS[SG(C7H5Br),X(H2)] Deg. of freedom 26 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017149 -3.949758 0.000000 2 6 0 -0.020418 -2.445363 0.000000 3 6 0 1.180247 -1.737779 0.000000 4 6 0 1.200907 -0.351061 0.000000 5 6 0 0.000000 0.340167 0.000000 6 6 0 -1.208588 -0.332534 0.000000 7 6 0 -1.208641 -1.722140 0.000000 8 1 0 -2.155848 -2.248281 0.000000 9 1 0 -2.139514 0.217761 0.000000 10 35 0 0.014589 2.238156 0.000000 11 1 0 2.139554 0.186017 0.000000 12 1 0 2.119455 -2.279166 0.000000 13 1 0 -1.031237 -4.346268 0.000000 14 1 0 0.499418 -4.337360 -0.879996 15 1 0 0.499418 -4.337360 0.879996 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5748308 0.6387260 0.5751036 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 520.3970457625 Hartrees. NAtoms= 15 NActive= 15 NUniq= 14 SFac= 1.15D+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= 284 RedAO= T EigKep= 3.69D-06 NBF= 201 83 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 201 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/124455/Gau-14814.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000215 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -2845.08422210 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 0.000286083 0.000000000 -0.000142496 2 6 -0.000224032 0.000000000 0.000274775 3 6 -0.000288707 0.000000000 0.000825182 4 6 0.000306639 0.000000000 -0.000854682 5 6 -0.000459207 0.000000000 -0.000744129 6 6 0.000118378 0.000000000 -0.000099790 7 6 0.000636054 0.000000000 0.000101202 8 1 -0.000164782 0.000000000 -0.000228177 9 1 -0.000028522 0.000000000 0.000276278 10 35 0.000048982 0.000000000 0.000802715 11 1 0.000004396 0.000000000 0.000306288 12 1 0.000167162 0.000000000 -0.000235479 13 1 -0.000274454 0.000000000 -0.000141329 14 1 -0.000063996 0.000101107 -0.000070179 15 1 -0.000063996 -0.000101107 -0.000070179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854682 RMS 0.000303100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803167 RMS 0.000168763 Search for a local minimum. Step number 3 out of a maximum of 79 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= -9.05D-05 DEPred=-9.28D-05 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 8.4853D-01 9.4229D-02 Trust test= 9.76D-01 RLast= 3.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00627 0.01918 0.02822 0.02832 0.02836 Eigenvalues --- 0.02844 0.02850 0.02851 0.02851 0.02852 Eigenvalues --- 0.06950 0.07118 0.14662 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16122 0.20014 Eigenvalues --- 0.21972 0.22510 0.24143 0.24898 0.25004 Eigenvalues --- 0.31854 0.32083 0.32160 0.32481 0.33222 Eigenvalues --- 0.33239 0.33314 0.35318 0.50333 0.50678 Eigenvalues --- 0.55838 0.56514 0.56585 0.59728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.79112199D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96144 0.03856 Iteration 1 RMS(Cart)= 0.00116034 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 1.77D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84290 0.00042 0.00031 0.00069 0.00100 2.84390 R2 2.05763 0.00030 0.00011 0.00067 0.00079 2.05841 R3 2.06272 0.00008 0.00015 -0.00007 0.00009 2.06281 R4 2.06272 0.00008 0.00015 -0.00007 0.00009 2.06281 R5 2.63362 0.00011 -0.00011 0.00038 0.00028 2.63390 R6 2.62864 -0.00030 -0.00002 -0.00049 -0.00051 2.62813 R7 2.62081 -0.00037 0.00001 -0.00065 -0.00064 2.62017 R8 2.04860 0.00026 0.00020 0.00035 0.00056 2.04916 R9 2.61846 0.00024 -0.00004 0.00049 0.00046 2.61892 R10 2.04362 0.00015 0.00023 0.00000 0.00022 2.04384 R11 2.61385 -0.00026 0.00003 -0.00049 -0.00046 2.61338 R12 3.58679 0.00080 0.00043 0.00330 0.00372 3.59051 R13 2.62598 0.00006 -0.00005 0.00020 0.00015 2.62613 R14 2.04357 0.00017 0.00023 0.00003 0.00026 2.04383 R15 2.04756 0.00026 0.00018 0.00037 0.00056 2.04812 A1 1.94135 0.00000 0.00038 -0.00103 -0.00065 1.94070 A2 1.93491 0.00006 -0.00003 0.00056 0.00053 1.93544 A3 1.93491 0.00006 -0.00003 0.00056 0.00053 1.93544 A4 1.88751 -0.00008 -0.00001 -0.00069 -0.00070 1.88681 A5 1.88751 -0.00008 -0.00001 -0.00069 -0.00070 1.88681 A6 1.87538 0.00002 -0.00033 0.00132 0.00099 1.87636 A7 2.10116 0.00023 -0.00008 0.00106 0.00098 2.10214 A8 2.11973 -0.00015 0.00011 -0.00076 -0.00064 2.11909 A9 2.06230 -0.00008 -0.00003 -0.00031 -0.00034 2.06196 A10 2.11823 0.00006 -0.00002 0.00028 0.00026 2.11849 A11 2.08615 -0.00015 -0.00001 -0.00079 -0.00080 2.08535 A12 2.07881 0.00008 0.00003 0.00051 0.00054 2.07935 A13 2.07817 -0.00004 0.00020 -0.00054 -0.00034 2.07783 A14 2.10541 0.00030 -0.00033 0.00241 0.00208 2.10748 A15 2.09960 -0.00026 0.00013 -0.00187 -0.00173 2.09787 A16 2.11142 0.00003 -0.00031 0.00078 0.00047 2.11189 A17 2.08539 -0.00006 0.00016 -0.00060 -0.00044 2.08495 A18 2.08638 0.00004 0.00014 -0.00018 -0.00004 2.08634 A19 2.07873 -0.00010 0.00020 -0.00081 -0.00061 2.07812 A20 2.09983 -0.00017 0.00010 -0.00131 -0.00121 2.09862 A21 2.10463 0.00027 -0.00031 0.00213 0.00182 2.10645 A22 2.11752 0.00013 -0.00004 0.00060 0.00056 2.11808 A23 2.08780 -0.00019 0.00007 -0.00117 -0.00111 2.08669 A24 2.07786 0.00007 -0.00003 0.00057 0.00055 2.07841 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04070 -0.00006 0.00022 -0.00119 -0.00096 -1.04166 D4 2.10090 -0.00006 0.00022 -0.00119 -0.00096 2.09994 D5 1.04070 0.00006 -0.00022 0.00119 0.00096 1.04166 D6 -2.10090 0.00006 -0.00022 0.00119 0.00096 -2.09994 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.004399 0.001800 NO RMS Displacement 0.001160 0.001200 YES Predicted change in Energy=-3.913600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003399 0.000000 -0.039037 2 6 0 0.005377 0.000000 1.465889 3 6 0 1.207938 0.000000 2.170534 4 6 0 1.232430 0.000000 3.556851 5 6 0 0.032994 0.000000 4.251110 6 6 0 -1.177322 0.000000 3.582031 7 6 0 -1.180551 0.000000 2.192349 8 1 0 -2.128929 0.000000 1.667714 9 1 0 -2.106099 0.000000 4.136213 10 35 0 0.053034 0.000000 6.151018 11 1 0 2.171550 0.000000 4.093336 12 1 0 2.145604 0.000000 1.625894 13 1 0 -1.012707 0.000000 -0.431502 14 1 0 0.517682 0.880351 -0.428992 15 1 0 0.517682 -0.880351 -0.428992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504928 0.000000 3 C 2.516569 1.393799 0.000000 4 C 3.800122 2.424412 1.386533 0.000000 5 C 4.290248 2.785357 2.389411 1.385872 0.000000 6 C 3.808705 2.424218 2.771604 2.409883 1.382943 7 C 2.526029 1.390744 2.388588 2.772064 2.389809 8 H 2.731268 2.143828 3.374539 3.855849 3.368656 9 H 4.677894 3.404256 3.853146 3.388426 2.142177 10 Br 6.190254 4.685371 4.144642 2.849681 1.900014 11 H 4.666625 3.405257 2.150748 1.081556 2.144367 12 H 2.713123 2.146199 1.084367 2.135997 3.369700 13 H 1.089266 2.153274 3.420798 4.576854 4.797952 14 H 1.091591 2.151290 2.830019 4.144011 4.786783 15 H 1.091591 2.151290 2.830019 4.144011 4.786783 6 7 8 9 10 6 C 0.000000 7 C 1.389686 0.000000 8 H 2.137794 1.083819 0.000000 9 H 1.081547 2.152962 2.468604 0.000000 10 Br 2.848415 4.146419 4.986078 2.953184 0.000000 11 H 3.387680 3.853613 4.937384 4.277863 2.953331 12 H 3.855945 3.374045 4.274738 4.937477 4.985539 13 H 4.016908 2.629214 2.377533 4.696757 6.668237 14 H 4.442563 3.245064 3.489376 5.338571 6.654882 15 H 4.442563 3.245064 3.489376 5.338571 6.654882 11 12 13 14 15 11 H 0.000000 12 H 2.467579 0.000000 13 H 5.532961 3.769324 0.000000 14 H 4.895074 2.765448 1.765535 0.000000 15 H 4.895074 2.765448 1.765535 1.760702 0.000000 Stoichiometry C7H7Br Framework group CS[SG(C7H5Br),X(H2)] Deg. of freedom 26 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019817 -3.950969 0.000000 2 6 0 -0.021268 -2.446042 0.000000 3 6 0 1.179683 -1.738658 0.000000 4 6 0 1.201015 -0.352290 0.000000 5 6 0 0.000000 0.339233 0.000000 6 6 0 -1.208788 -0.332602 0.000000 7 6 0 -1.208849 -1.722288 0.000000 8 1 0 -2.156029 -2.249083 0.000000 9 1 0 -2.138826 0.219461 0.000000 10 35 0 0.015709 2.239183 0.000000 11 1 0 2.138909 0.186335 0.000000 12 1 0 2.118588 -2.281160 0.000000 13 1 0 -1.035025 -4.345750 0.000000 14 1 0 0.495354 -4.339751 -0.880351 15 1 0 0.495354 -4.339751 0.880351 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5753956 0.6382304 0.5747095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 520.2429393036 Hartrees. NAtoms= 15 NActive= 15 NUniq= 14 SFac= 1.15D+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= 284 RedAO= T EigKep= 3.69D-06 NBF= 201 83 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 201 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/124455/Gau-14814.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000266 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -2845.08422699 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 0.000004960 0.000000000 -0.000004095 2 6 -0.000113159 0.000000000 0.000129918 3 6 0.000001552 0.000000000 0.000299698 4 6 0.000112458 0.000000000 -0.000304246 5 6 -0.000224504 0.000000000 -0.000181165 6 6 0.000100293 0.000000000 0.000084924 7 6 0.000152923 0.000000000 -0.000029515 8 1 -0.000054749 0.000000000 -0.000041057 9 1 -0.000039376 0.000000000 0.000058580 10 35 0.000030821 0.000000000 0.000056224 11 1 0.000036690 0.000000000 0.000073184 12 1 0.000044464 0.000000000 -0.000076892 13 1 -0.000046381 0.000000000 -0.000025576 14 1 -0.000002996 0.000026680 -0.000019991 15 1 -0.000002996 -0.000026680 -0.000019991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304246 RMS 0.000092246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218740 RMS 0.000048226 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.89D-06 DEPred=-3.91D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-03 DXNew= 8.4853D-01 1.9289D-02 Trust test= 1.25D+00 RLast= 6.43D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00627 0.01918 0.02822 0.02832 0.02836 Eigenvalues --- 0.02844 0.02850 0.02851 0.02851 0.02852 Eigenvalues --- 0.06896 0.07123 0.13335 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16028 0.16050 0.19350 Eigenvalues --- 0.21951 0.22481 0.24448 0.24979 0.25752 Eigenvalues --- 0.31944 0.32125 0.32160 0.32549 0.33238 Eigenvalues --- 0.33240 0.33314 0.33683 0.50346 0.50696 Eigenvalues --- 0.53572 0.56396 0.56630 0.59612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.94035705D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20670 -0.19815 -0.00856 Iteration 1 RMS(Cart)= 0.00026852 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 4.45D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84390 0.00007 0.00014 0.00011 0.00025 2.84415 R2 2.05841 0.00005 0.00014 0.00003 0.00017 2.05858 R3 2.06281 0.00003 -0.00002 0.00010 0.00008 2.06289 R4 2.06281 0.00003 -0.00002 0.00010 0.00008 2.06289 R5 2.63390 0.00006 0.00008 0.00009 0.00017 2.63407 R6 2.62813 -0.00009 -0.00010 -0.00010 -0.00020 2.62792 R7 2.62017 -0.00022 -0.00013 -0.00035 -0.00048 2.61969 R8 2.04916 0.00008 0.00007 0.00018 0.00025 2.04940 R9 2.61892 0.00011 0.00010 0.00017 0.00027 2.61919 R10 2.04384 0.00007 0.00000 0.00020 0.00020 2.04404 R11 2.61338 -0.00014 -0.00010 -0.00020 -0.00030 2.61308 R12 3.59051 0.00006 0.00067 -0.00023 0.00044 3.59095 R13 2.62613 0.00001 0.00004 0.00001 0.00005 2.62617 R14 2.04383 0.00007 0.00000 0.00019 0.00019 2.04402 R15 2.04812 0.00007 0.00007 0.00016 0.00023 2.04835 A1 1.94070 0.00001 -0.00022 0.00018 -0.00004 1.94067 A2 1.93544 0.00001 0.00012 -0.00001 0.00010 1.93554 A3 1.93544 0.00001 0.00012 -0.00001 0.00010 1.93554 A4 1.88681 -0.00001 -0.00014 -0.00001 -0.00016 1.88665 A5 1.88681 -0.00001 -0.00014 -0.00001 -0.00016 1.88665 A6 1.87636 0.00000 0.00028 -0.00014 0.00014 1.87650 A7 2.10214 0.00000 0.00022 -0.00019 0.00003 2.10217 A8 2.11909 -0.00004 -0.00016 -0.00010 -0.00026 2.11883 A9 2.06196 0.00005 -0.00006 0.00029 0.00022 2.06218 A10 2.11849 -0.00002 0.00006 -0.00016 -0.00010 2.11839 A11 2.08535 -0.00003 -0.00016 -0.00009 -0.00026 2.08509 A12 2.07935 0.00005 0.00010 0.00026 0.00036 2.07971 A13 2.07783 -0.00004 -0.00011 -0.00015 -0.00026 2.07757 A14 2.10748 0.00008 0.00050 0.00018 0.00068 2.10817 A15 2.09787 -0.00004 -0.00039 -0.00004 -0.00042 2.09745 A16 2.11189 0.00009 0.00017 0.00036 0.00052 2.11241 A17 2.08495 -0.00007 -0.00013 -0.00030 -0.00042 2.08453 A18 2.08634 -0.00001 -0.00004 -0.00006 -0.00010 2.08624 A19 2.07812 -0.00007 -0.00017 -0.00024 -0.00041 2.07771 A20 2.09862 0.00001 -0.00027 0.00020 -0.00007 2.09855 A21 2.10645 0.00005 0.00044 0.00003 0.00048 2.10692 A22 2.11808 -0.00001 0.00012 -0.00010 0.00002 2.11810 A23 2.08669 -0.00001 -0.00024 0.00006 -0.00018 2.08651 A24 2.07841 0.00002 0.00012 0.00004 0.00016 2.07857 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04166 0.00000 -0.00025 0.00010 -0.00015 -1.04181 D4 2.09994 0.00000 -0.00025 0.00010 -0.00015 2.09978 D5 1.04166 0.00000 0.00025 -0.00010 0.00015 1.04181 D6 -2.09994 0.00000 0.00025 -0.00010 0.00015 -2.09978 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001200 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-2.950673D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5049 -DE/DX = 0.0001 ! ! R2 R(1,13) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3938 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.3907 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3865 -DE/DX = -0.0002 ! ! R8 R(3,12) 1.0844 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3859 -DE/DX = 0.0001 ! ! R10 R(4,11) 1.0816 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.3829 -DE/DX = -0.0001 ! ! R12 R(5,10) 1.9 -DE/DX = 0.0001 ! ! R13 R(6,7) 1.3897 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0815 -DE/DX = 0.0001 ! ! R15 R(7,8) 1.0838 -DE/DX = 0.0001 ! ! A1 A(2,1,13) 111.1941 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.8925 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.8925 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.106 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.106 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.5077 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4437 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.4149 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1414 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.3805 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.4816 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.1379 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.0511 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.7499 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 120.199 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.0024 -DE/DX = 0.0001 ! ! A17 A(4,5,10) 119.4589 -DE/DX = -0.0001 ! ! A18 A(6,5,10) 119.5387 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.0675 -DE/DX = -0.0001 ! ! A20 A(5,6,9) 120.242 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.6905 -DE/DX = 0.0001 ! ! A22 A(2,7,6) 121.3571 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5588 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.0841 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -59.6825 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 120.3175 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 59.6825 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -120.3175 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -180.0 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003399 0.000000 -0.039037 2 6 0 0.005377 0.000000 1.465889 3 6 0 1.207938 0.000000 2.170534 4 6 0 1.232430 0.000000 3.556851 5 6 0 0.032994 0.000000 4.251110 6 6 0 -1.177322 0.000000 3.582031 7 6 0 -1.180551 0.000000 2.192349 8 1 0 -2.128929 0.000000 1.667714 9 1 0 -2.106099 0.000000 4.136213 10 35 0 0.053034 0.000000 6.151018 11 1 0 2.171550 0.000000 4.093336 12 1 0 2.145604 0.000000 1.625894 13 1 0 -1.012707 0.000000 -0.431502 14 1 0 0.517682 0.880351 -0.428992 15 1 0 0.517682 -0.880351 -0.428992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504928 0.000000 3 C 2.516569 1.393799 0.000000 4 C 3.800122 2.424412 1.386533 0.000000 5 C 4.290248 2.785357 2.389411 1.385872 0.000000 6 C 3.808705 2.424218 2.771604 2.409883 1.382943 7 C 2.526029 1.390744 2.388588 2.772064 2.389809 8 H 2.731268 2.143828 3.374539 3.855849 3.368656 9 H 4.677894 3.404256 3.853146 3.388426 2.142177 10 Br 6.190254 4.685371 4.144642 2.849681 1.900014 11 H 4.666625 3.405257 2.150748 1.081556 2.144367 12 H 2.713123 2.146199 1.084367 2.135997 3.369700 13 H 1.089266 2.153274 3.420798 4.576854 4.797952 14 H 1.091591 2.151290 2.830019 4.144011 4.786783 15 H 1.091591 2.151290 2.830019 4.144011 4.786783 6 7 8 9 10 6 C 0.000000 7 C 1.389686 0.000000 8 H 2.137794 1.083819 0.000000 9 H 1.081547 2.152962 2.468604 0.000000 10 Br 2.848415 4.146419 4.986078 2.953184 0.000000 11 H 3.387680 3.853613 4.937384 4.277863 2.953331 12 H 3.855945 3.374045 4.274738 4.937477 4.985539 13 H 4.016908 2.629214 2.377533 4.696757 6.668237 14 H 4.442563 3.245064 3.489376 5.338571 6.654882 15 H 4.442563 3.245064 3.489376 5.338571 6.654882 11 12 13 14 15 11 H 0.000000 12 H 2.467579 0.000000 13 H 5.532961 3.769324 0.000000 14 H 4.895074 2.765448 1.765535 0.000000 15 H 4.895074 2.765448 1.765535 1.760702 0.000000 Stoichiometry C7H7Br Framework group CS[SG(C7H5Br),X(H2)] Deg. of freedom 26 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019817 -3.950969 0.000000 2 6 0 -0.021268 -2.446042 0.000000 3 6 0 1.179683 -1.738658 0.000000 4 6 0 1.201015 -0.352290 0.000000 5 6 0 0.000000 0.339233 0.000000 6 6 0 -1.208788 -0.332602 0.000000 7 6 0 -1.208849 -1.722288 0.000000 8 1 0 -2.156029 -2.249083 0.000000 9 1 0 -2.138826 0.219461 0.000000 10 35 0 0.015709 2.239183 0.000000 11 1 0 2.138909 0.186335 0.000000 12 1 0 2.118588 -2.281160 0.000000 13 1 0 -1.035025 -4.345750 0.000000 14 1 0 0.495354 -4.339751 -0.880351 15 1 0 0.495354 -4.339751 0.880351 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5753956 0.6382304 0.5747095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -485.32218 -63.31521 -57.14212 -57.13954 -57.13951 Alpha occ. eigenvalues -- -10.60199 -10.56078 -10.55698 -10.55653 -10.55247 Alpha occ. eigenvalues -- -10.55243 -10.54120 -9.00998 -6.83758 -6.82766 Alpha occ. eigenvalues -- -6.82760 -2.86882 -2.86525 -2.86516 -2.85636 Alpha occ. eigenvalues -- -2.85635 -0.98865 -0.91419 -0.85994 -0.84998 Alpha occ. eigenvalues -- -0.77176 -0.70994 -0.67189 -0.58188 -0.55332 Alpha occ. eigenvalues -- -0.53495 -0.50391 -0.50129 -0.47121 -0.46299 Alpha occ. eigenvalues -- -0.45361 -0.41627 -0.41030 -0.37164 -0.34882 Alpha occ. eigenvalues -- -0.32183 -0.29158 Alpha virt. eigenvalues -- 0.00298 0.00601 0.00763 0.01974 0.02374 Alpha virt. eigenvalues -- 0.02445 0.04563 0.04732 0.05117 0.05740 Alpha virt. eigenvalues -- 0.05901 0.07175 0.07597 0.08897 0.08937 Alpha virt. eigenvalues -- 0.10269 0.10571 0.11635 0.13050 0.14057 Alpha virt. eigenvalues -- 0.14683 0.14943 0.15156 0.16338 0.16557 Alpha virt. eigenvalues -- 0.17411 0.17884 0.18845 0.19923 0.20021 Alpha virt. eigenvalues -- 0.21831 0.22012 0.22206 0.22726 0.23677 Alpha virt. eigenvalues -- 0.23818 0.24516 0.24861 0.25735 0.26489 Alpha virt. eigenvalues -- 0.26779 0.28150 0.29064 0.31895 0.32564 Alpha virt. eigenvalues -- 0.34895 0.36015 0.37412 0.37445 0.39385 Alpha virt. eigenvalues -- 0.42708 0.42714 0.43210 0.45337 0.46106 Alpha virt. eigenvalues -- 0.49092 0.50104 0.51341 0.53724 0.54993 Alpha virt. eigenvalues -- 0.55483 0.55875 0.56714 0.57109 0.57327 Alpha virt. eigenvalues -- 0.60961 0.61588 0.61589 0.62603 0.63375 Alpha virt. eigenvalues -- 0.64440 0.65546 0.66555 0.67944 0.68235 Alpha virt. eigenvalues -- 0.69395 0.69955 0.71761 0.72413 0.72512 Alpha virt. eigenvalues -- 0.74695 0.78026 0.79951 0.80295 0.80453 Alpha virt. eigenvalues -- 0.82106 0.82821 0.83818 0.86121 0.86501 Alpha virt. eigenvalues -- 0.87724 0.87742 0.89811 0.93361 0.94102 Alpha virt. eigenvalues -- 0.94903 0.97255 1.01880 1.03203 1.05157 Alpha virt. eigenvalues -- 1.06962 1.10075 1.11040 1.15880 1.19399 Alpha virt. eigenvalues -- 1.21431 1.21508 1.24772 1.26829 1.28402 Alpha virt. eigenvalues -- 1.31458 1.32003 1.33808 1.34021 1.36509 Alpha virt. eigenvalues -- 1.37636 1.39265 1.40813 1.45697 1.50755 Alpha virt. eigenvalues -- 1.52182 1.53157 1.55822 1.59934 1.60607 Alpha virt. eigenvalues -- 1.63803 1.65300 1.75756 1.75901 1.80420 Alpha virt. eigenvalues -- 1.80868 1.83161 1.85569 1.87949 1.92977 Alpha virt. eigenvalues -- 1.93657 1.96640 1.99024 2.01780 2.04918 Alpha virt. eigenvalues -- 2.05293 2.12087 2.18844 2.20891 2.22210 Alpha virt. eigenvalues -- 2.28421 2.30399 2.30704 2.35722 2.38754 Alpha virt. eigenvalues -- 2.39463 2.40782 2.46731 2.52395 2.54410 Alpha virt. eigenvalues -- 2.65246 2.66426 2.70973 2.74638 2.75555 Alpha virt. eigenvalues -- 2.76667 2.77952 2.79785 2.86592 2.89932 Alpha virt. eigenvalues -- 2.90035 2.90644 2.95025 2.96566 3.00615 Alpha virt. eigenvalues -- 3.06071 3.06825 3.12788 3.13292 3.17418 Alpha virt. eigenvalues -- 3.18204 3.21109 3.24893 3.26038 3.29954 Alpha virt. eigenvalues -- 3.30352 3.33163 3.33917 3.36462 3.37860 Alpha virt. eigenvalues -- 3.43240 3.44895 3.46253 3.47556 3.47745 Alpha virt. eigenvalues -- 3.55260 3.57281 3.58052 3.58124 3.59148 Alpha virt. eigenvalues -- 3.60419 3.61242 3.62981 3.65904 3.70343 Alpha virt. eigenvalues -- 3.73468 3.76653 3.79159 3.84590 3.84874 Alpha virt. eigenvalues -- 3.88000 3.92037 3.95403 3.96918 3.99188 Alpha virt. eigenvalues -- 4.06017 4.08915 4.17201 4.22724 4.35630 Alpha virt. eigenvalues -- 4.46630 4.51208 4.66148 4.81360 4.83935 Alpha virt. eigenvalues -- 5.27618 6.34041 6.38651 6.39168 6.54931 Alpha virt. eigenvalues -- 6.56687 7.12634 7.65625 7.77899 7.94492 Alpha virt. eigenvalues -- 23.68637 24.01504 24.08133 24.13073 24.14365 Alpha virt. eigenvalues -- 24.19368 24.29262 48.53400 290.80887 290.94266 Alpha virt. eigenvalues -- 291.144771021.13664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.008920 -0.599416 -0.218739 0.019359 -0.103958 0.100973 2 C -0.599416 6.245080 0.322759 0.121563 -0.781782 0.126243 3 C -0.218739 0.322759 6.679571 -0.205315 -0.062133 -0.551564 4 C 0.019359 0.121563 -0.205315 7.486667 0.032754 -1.035264 5 C -0.103958 -0.781782 -0.062133 0.032754 6.620230 -0.014014 6 C 0.100973 0.126243 -0.551564 -1.035264 -0.014014 7.739572 7 C 0.232966 0.015404 -0.102123 -0.632056 0.134027 -0.506141 8 H 0.005877 -0.010598 -0.000560 -0.000374 0.003729 0.030151 9 H -0.000416 0.005222 -0.007859 -0.006926 -0.009944 0.368727 10 Br -0.000487 0.064123 0.070694 0.197018 -0.514730 0.216715 11 H -0.000118 0.014297 -0.008179 0.378795 -0.021885 -0.012515 12 H 0.009014 0.022979 0.295694 -0.003825 -0.001062 -0.005904 13 H 0.464666 -0.160071 -0.053748 0.003309 0.000524 0.031716 14 H 0.393776 0.002531 -0.009195 0.000540 -0.000235 -0.000857 15 H 0.393776 0.002531 -0.009195 0.000540 -0.000235 -0.000857 7 8 9 10 11 12 1 C 0.232966 0.005877 -0.000416 -0.000487 -0.000118 0.009014 2 C 0.015404 -0.010598 0.005222 0.064123 0.014297 0.022979 3 C -0.102123 -0.000560 -0.007859 0.070694 -0.008179 0.295694 4 C -0.632056 -0.000374 -0.006926 0.197018 0.378795 -0.003825 5 C 0.134027 0.003729 -0.009944 -0.514730 -0.021885 -0.001062 6 C -0.506141 0.030151 0.368727 0.216715 -0.012515 -0.005904 7 C 7.054891 0.310882 -0.001311 0.050755 -0.003237 0.024071 8 H 0.310882 0.532653 -0.004045 -0.000312 0.000039 -0.000281 9 H -0.001311 -0.004045 0.510969 -0.006855 0.000030 0.000043 10 Br 0.050755 -0.000312 -0.006855 35.026571 -0.006437 -0.000252 11 H -0.003237 0.000039 0.000030 -0.006437 0.511009 -0.004154 12 H 0.024071 -0.000281 0.000043 -0.000252 -0.004154 0.529281 13 H 0.082449 0.003291 -0.000025 -0.000042 0.000016 0.000061 14 H -0.025229 0.000154 0.000010 -0.000016 -0.000011 0.000576 15 H -0.025229 0.000154 0.000010 -0.000016 -0.000011 0.000576 13 14 15 1 C 0.464666 0.393776 0.393776 2 C -0.160071 0.002531 0.002531 3 C -0.053748 -0.009195 -0.009195 4 C 0.003309 0.000540 0.000540 5 C 0.000524 -0.000235 -0.000235 6 C 0.031716 -0.000857 -0.000857 7 C 0.082449 -0.025229 -0.025229 8 H 0.003291 0.000154 0.000154 9 H -0.000025 0.000010 0.000010 10 Br -0.000042 -0.000016 -0.000016 11 H 0.000016 -0.000011 -0.000011 12 H 0.000061 0.000576 0.000576 13 H 0.520075 -0.022870 -0.022870 14 H -0.022870 0.523167 -0.036541 15 H -0.022870 -0.036541 0.523167 Mulliken charges: 1 1 C -0.706193 2 C 0.609137 3 C -0.140110 4 C -0.356786 5 C 0.718712 6 C -0.486981 7 C -0.610119 8 H 0.129238 9 H 0.152371 10 Br -0.096730 11 H 0.152360 12 H 0.133183 13 H 0.153519 14 H 0.174201 15 H 0.174201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.204274 2 C 0.609137 3 C -0.006927 4 C -0.204427 5 C 0.718712 6 C -0.334610 7 C -0.480881 10 Br -0.096730 Electronic spatial extent (au): = 1793.8125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0258 Y= -2.4129 Z= 0.0000 Tot= 2.4131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0512 YY= -55.7762 ZZ= -63.9516 XY= -0.1508 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2085 YY= 2.4835 ZZ= -5.6919 XY= -0.1508 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2132 YYY= 51.6635 ZZZ= 0.0000 XYY= 0.5665 XXY= 17.4278 XXZ= 0.0000 XZZ= 0.9084 YZZ= 25.4108 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -298.9313 YYYY= -1687.4689 ZZZZ= -82.4025 XXXY= -1.8033 XXXZ= 0.0000 YYYX= -5.1454 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -338.4839 XXZZ= -75.3541 YYZZ= -317.3668 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.6651 N-N= 5.202429393036D+02 E-N=-7.822438223767D+03 KE= 2.841189063639D+03 Symmetry A' KE= 2.455627971888D+03 Symmetry A" KE= 3.855610917512D+02 B after Tr= -0.010304 0.000000 -0.032188 Rot= 1.000000 0.000000 -0.000804 0.000000 Ang= -0.09 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 Br,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,7,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.50492765 B2=1.3937991 B3=1.38653258 B4=1.38587183 B5=1.38294296 B6=1.3896857 B7=1.08381874 B8=1.0815471 B9=1.90001426 B10=1.0815559 B11=1.08436671 B12=1.08926574 B13=1.09159082 B14=1.09159082 A1=120.44366235 A2=121.38046185 A3=119.05105024 A4=121.00242911 A5=119.06752532 A6=119.08412393 A7=120.24198117 A8=119.45885896 A9=120.74991507 A10=119.48163979 A11=111.19411592 A12=110.89251338 A13=110.89251338 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=180. D9=180. D10=180. D11=-59.68253464 D12=59.68253464 1\1\GINC-COMPUTE-0-1\FOpt\RM062X\6-311+G(2d,p)\C7H7Br1\ZDANOVSKAIA\18- May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\14. p-b romo-anisole\\0,1\C,0.0096860312,0.0000000153,-0.0390936981\C,0.011664 6503,-0.0000000023,1.4658326545\C,1.2142250754,-0.0000000067,2.1704775 026\C,1.2387168945,-0.0000000229,3.5567937575\C,0.0392815145,-0.000000 0349,4.2510527086\C,-1.1710345996,-0.000000031,3.5819741469\C,-1.17426 37171,-0.0000000147,2.1922921949\H,-2.1226420607,-0.0000000116,1.66765 74892\H,-2.0998117323,-0.0000000405,4.1361556857\Br,0.0593213368,-0.00 00000571,6.1509612884\H,2.1778368381,-0.0000000261,4.0932794502\H,2.15 18912728,0.0000000027,1.6258370214\H,-1.006419668,0.0000000166,-0.4315 590615\H,0.5239694681,0.8803511065,-0.4290488576\H,0.5239694738,-0.880 3510634,-0.4290488783\\Version=EM64L-G09RevD.01\State=1-A'\HF=-2845.08 4227\RMSD=4.351e-09\RMSF=9.225e-05\Dipole=0.0079913,0.,-0.9493478\Quad rupole=2.3848937,-4.2318077,1.846914,0.,-0.1133522,0.\PG=CS [SG(C7H5Br 1),X(H2)]\\@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 33 minutes 56.9 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 21:07:29 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-13362/124455/Gau-14814.chk" ------------------- 14. p-bromo-anisole ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0033988799,0.0000000149,-0.0390368597 C,0,0.005377499,-0.0000000027,1.4658894929 C,0,1.2079379241,-0.0000000071,2.170534341 C,0,1.2324297432,-0.0000000233,3.5568505959 C,0,0.0329943632,-0.0000000353,4.251109547 C,0,-1.1773217509,-0.0000000314,3.5820309853 C,0,-1.1805508684,-0.0000000151,2.1923490333 H,0,-2.1289292119,-0.000000012,1.6677143276 H,0,-2.1060988836,-0.0000000409,4.1362125241 Br,0,0.0530341855,-0.0000000575,6.1510181268 H,0,2.1715496869,-0.0000000265,4.0933362886 H,0,2.1456041215,0.0000000023,1.6258938598 H,0,-1.0127068193,0.0000000162,-0.4315022231 H,0,0.5176823168,0.8803511061,-0.4289920192 H,0,0.5176823225,-0.8803510638,-0.4289920399 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5049 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3938 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3907 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3865 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3859 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0816 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3829 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.9 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3897 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0815 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0838 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.1941 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.8925 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.8925 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 108.106 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 108.106 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.5077 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4437 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.4149 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.1414 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.3805 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.4816 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.1379 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.0511 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 120.7499 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.199 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.0024 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 119.4589 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.5387 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.0675 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.242 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.6905 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.3571 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.5588 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.0841 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -59.6825 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) 120.3175 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 59.6825 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,7) -120.3175 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) -180.0 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,8) 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 0.003399 0.000000 -0.039037 2 6 0 0.005377 0.000000 1.465889 3 6 0 1.207938 0.000000 2.170534 4 6 0 1.232430 0.000000 3.556851 5 6 0 0.032994 0.000000 4.251110 6 6 0 -1.177322 0.000000 3.582031 7 6 0 -1.180551 0.000000 2.192349 8 1 0 -2.128929 0.000000 1.667714 9 1 0 -2.106099 0.000000 4.136213 10 35 0 0.053034 0.000000 6.151018 11 1 0 2.171550 0.000000 4.093336 12 1 0 2.145604 0.000000 1.625894 13 1 0 -1.012707 0.000000 -0.431502 14 1 0 0.517682 0.880351 -0.428992 15 1 0 0.517682 -0.880351 -0.428992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504928 0.000000 3 C 2.516569 1.393799 0.000000 4 C 3.800122 2.424412 1.386533 0.000000 5 C 4.290248 2.785357 2.389411 1.385872 0.000000 6 C 3.808705 2.424218 2.771604 2.409883 1.382943 7 C 2.526029 1.390744 2.388588 2.772064 2.389809 8 H 2.731268 2.143828 3.374539 3.855849 3.368656 9 H 4.677894 3.404256 3.853146 3.388426 2.142177 10 Br 6.190254 4.685371 4.144642 2.849681 1.900014 11 H 4.666625 3.405257 2.150748 1.081556 2.144367 12 H 2.713123 2.146199 1.084367 2.135997 3.369700 13 H 1.089266 2.153274 3.420798 4.576854 4.797952 14 H 1.091591 2.151290 2.830019 4.144011 4.786783 15 H 1.091591 2.151290 2.830019 4.144011 4.786783 6 7 8 9 10 6 C 0.000000 7 C 1.389686 0.000000 8 H 2.137794 1.083819 0.000000 9 H 1.081547 2.152962 2.468604 0.000000 10 Br 2.848415 4.146419 4.986078 2.953184 0.000000 11 H 3.387680 3.853613 4.937384 4.277863 2.953331 12 H 3.855945 3.374045 4.274738 4.937477 4.985539 13 H 4.016908 2.629214 2.377533 4.696757 6.668237 14 H 4.442563 3.245064 3.489376 5.338571 6.654882 15 H 4.442563 3.245064 3.489376 5.338571 6.654882 11 12 13 14 15 11 H 0.000000 12 H 2.467579 0.000000 13 H 5.532961 3.769324 0.000000 14 H 4.895074 2.765448 1.765535 0.000000 15 H 4.895074 2.765448 1.765535 1.760702 0.000000 Stoichiometry C7H7Br Framework group CS[SG(C7H5Br),X(H2)] Deg. of freedom 26 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019817 -3.950969 0.000000 2 6 0 -0.021268 -2.446042 0.000000 3 6 0 1.179683 -1.738658 0.000000 4 6 0 1.201015 -0.352290 0.000000 5 6 0 0.000000 0.339233 0.000000 6 6 0 -1.208788 -0.332602 0.000000 7 6 0 -1.208849 -1.722288 0.000000 8 1 0 -2.156029 -2.249083 0.000000 9 1 0 -2.138826 0.219461 0.000000 10 35 0 0.015709 2.239183 0.000000 11 1 0 2.138909 0.186335 0.000000 12 1 0 2.118588 -2.281160 0.000000 13 1 0 -1.035025 -4.345750 0.000000 14 1 0 0.495354 -4.339751 -0.880351 15 1 0 0.495354 -4.339751 0.880351 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5753956 0.6382304 0.5747095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 520.2429393036 Hartrees. NAtoms= 15 NActive= 15 NUniq= 14 SFac= 1.15D+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= 284 RedAO= T EigKep= 3.69D-06 NBF= 201 83 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 201 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/124455/Gau-14814.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 (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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) = -2845.08422698 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 284 NOA= 42 NOB= 42 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.15689731D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 2.26D-14 2.22D-09 XBig12= 9.32D+01 4.64D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.26D-14 2.22D-09 XBig12= 9.91D+00 8.30D-01. 45 vectors produced by pass 2 Test12= 2.26D-14 2.22D-09 XBig12= 1.69D-01 7.50D-02. 45 vectors produced by pass 3 Test12= 2.26D-14 2.22D-09 XBig12= 3.12D-03 9.53D-03. 45 vectors produced by pass 4 Test12= 2.26D-14 2.22D-09 XBig12= 4.18D-05 1.45D-03. 45 vectors produced by pass 5 Test12= 2.26D-14 2.22D-09 XBig12= 2.43D-07 9.15D-05. 35 vectors produced by pass 6 Test12= 2.26D-14 2.22D-09 XBig12= 9.38D-10 4.40D-06. 16 vectors produced by pass 7 Test12= 2.26D-14 2.22D-09 XBig12= 4.70D-12 3.29D-07. 10 vectors produced by pass 8 Test12= 2.26D-14 2.22D-09 XBig12= 1.87D-13 1.08D-07. 8 vectors produced by pass 9 Test12= 2.26D-14 2.22D-09 XBig12= 2.16D-14 3.24D-08. 8 vectors produced by pass 10 Test12= 2.26D-14 2.22D-09 XBig12= 7.52D-16 5.05D-09. 8 vectors produced by pass 11 Test12= 2.26D-14 2.22D-09 XBig12= 6.71D-16 4.39D-09. 5 vectors produced by pass 12 Test12= 2.26D-14 2.22D-09 XBig12= 3.01D-16 4.31D-09. 5 vectors produced by pass 13 Test12= 2.26D-14 2.22D-09 XBig12= 2.42D-15 7.67D-09. 5 vectors produced by pass 14 Test12= 2.26D-14 2.22D-09 XBig12= 3.63D-15 1.21D-08. 5 vectors produced by pass 15 Test12= 2.26D-14 2.22D-09 XBig12= 9.33D-16 4.38D-09. 5 vectors produced by pass 16 Test12= 2.26D-14 2.22D-09 XBig12= 6.14D-15 1.38D-08. 5 vectors produced by pass 17 Test12= 2.26D-14 2.22D-09 XBig12= 2.79D-15 8.21D-09. 5 vectors produced by pass 18 Test12= 2.26D-14 2.22D-09 XBig12= 1.51D-15 4.81D-09. 5 vectors produced by pass 19 Test12= 2.26D-14 2.22D-09 XBig12= 2.50D-15 1.04D-08. 4 vectors produced by pass 20 Test12= 2.26D-14 2.22D-09 XBig12= 8.14D-16 5.13D-09. 4 vectors produced by pass 21 Test12= 2.26D-14 2.22D-09 XBig12= 2.26D-15 8.40D-09. 4 vectors produced by pass 22 Test12= 2.26D-14 2.22D-09 XBig12= 1.78D-15 7.13D-09. 3 vectors produced by pass 23 Test12= 2.26D-14 2.22D-09 XBig12= 1.31D-15 5.06D-09. 2 vectors produced by pass 24 Test12= 2.26D-14 2.22D-09 XBig12= 6.16D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 412 with 45 vectors. Isotropic polarizability for W= 0.000000 100.64 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 (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -485.32218 -63.31521 -57.14212 -57.13954 -57.13951 Alpha occ. eigenvalues -- -10.60199 -10.56078 -10.55698 -10.55653 -10.55247 Alpha occ. eigenvalues -- -10.55243 -10.54120 -9.00998 -6.83758 -6.82766 Alpha occ. eigenvalues -- -6.82760 -2.86882 -2.86525 -2.86516 -2.85636 Alpha occ. eigenvalues -- -2.85635 -0.98865 -0.91419 -0.85994 -0.84998 Alpha occ. eigenvalues -- -0.77176 -0.70994 -0.67189 -0.58188 -0.55332 Alpha occ. eigenvalues -- -0.53495 -0.50391 -0.50129 -0.47121 -0.46299 Alpha occ. eigenvalues -- -0.45361 -0.41627 -0.41030 -0.37164 -0.34882 Alpha occ. eigenvalues -- -0.32183 -0.29158 Alpha virt. eigenvalues -- 0.00298 0.00601 0.00763 0.01974 0.02374 Alpha virt. eigenvalues -- 0.02445 0.04563 0.04732 0.05117 0.05740 Alpha virt. eigenvalues -- 0.05901 0.07175 0.07597 0.08897 0.08937 Alpha virt. eigenvalues -- 0.10269 0.10571 0.11635 0.13050 0.14057 Alpha virt. eigenvalues -- 0.14683 0.14943 0.15156 0.16338 0.16557 Alpha virt. eigenvalues -- 0.17411 0.17884 0.18845 0.19923 0.20021 Alpha virt. eigenvalues -- 0.21831 0.22012 0.22206 0.22726 0.23677 Alpha virt. eigenvalues -- 0.23818 0.24516 0.24861 0.25735 0.26489 Alpha virt. eigenvalues -- 0.26779 0.28150 0.29064 0.31895 0.32564 Alpha virt. eigenvalues -- 0.34895 0.36015 0.37412 0.37445 0.39385 Alpha virt. eigenvalues -- 0.42708 0.42714 0.43210 0.45337 0.46106 Alpha virt. eigenvalues -- 0.49092 0.50104 0.51341 0.53724 0.54993 Alpha virt. eigenvalues -- 0.55483 0.55875 0.56714 0.57109 0.57327 Alpha virt. eigenvalues -- 0.60961 0.61588 0.61589 0.62603 0.63375 Alpha virt. eigenvalues -- 0.64440 0.65546 0.66555 0.67944 0.68235 Alpha virt. eigenvalues -- 0.69395 0.69955 0.71761 0.72413 0.72512 Alpha virt. eigenvalues -- 0.74695 0.78026 0.79951 0.80295 0.80453 Alpha virt. eigenvalues -- 0.82106 0.82821 0.83818 0.86121 0.86501 Alpha virt. eigenvalues -- 0.87724 0.87742 0.89811 0.93361 0.94102 Alpha virt. eigenvalues -- 0.94903 0.97255 1.01880 1.03203 1.05157 Alpha virt. eigenvalues -- 1.06962 1.10075 1.11040 1.15880 1.19399 Alpha virt. eigenvalues -- 1.21431 1.21508 1.24772 1.26829 1.28402 Alpha virt. eigenvalues -- 1.31458 1.32003 1.33808 1.34021 1.36509 Alpha virt. eigenvalues -- 1.37636 1.39265 1.40813 1.45697 1.50755 Alpha virt. eigenvalues -- 1.52182 1.53157 1.55822 1.59934 1.60607 Alpha virt. eigenvalues -- 1.63803 1.65300 1.75756 1.75901 1.80420 Alpha virt. eigenvalues -- 1.80868 1.83161 1.85569 1.87949 1.92977 Alpha virt. eigenvalues -- 1.93657 1.96640 1.99024 2.01780 2.04918 Alpha virt. eigenvalues -- 2.05293 2.12087 2.18844 2.20891 2.22210 Alpha virt. eigenvalues -- 2.28421 2.30399 2.30704 2.35722 2.38754 Alpha virt. eigenvalues -- 2.39463 2.40782 2.46731 2.52395 2.54410 Alpha virt. eigenvalues -- 2.65246 2.66426 2.70973 2.74638 2.75555 Alpha virt. eigenvalues -- 2.76667 2.77952 2.79785 2.86592 2.89932 Alpha virt. eigenvalues -- 2.90035 2.90644 2.95025 2.96566 3.00615 Alpha virt. eigenvalues -- 3.06071 3.06825 3.12788 3.13292 3.17418 Alpha virt. eigenvalues -- 3.18204 3.21109 3.24893 3.26038 3.29954 Alpha virt. eigenvalues -- 3.30352 3.33163 3.33917 3.36462 3.37860 Alpha virt. eigenvalues -- 3.43240 3.44895 3.46253 3.47556 3.47745 Alpha virt. eigenvalues -- 3.55260 3.57281 3.58052 3.58124 3.59148 Alpha virt. eigenvalues -- 3.60419 3.61242 3.62981 3.65904 3.70343 Alpha virt. eigenvalues -- 3.73468 3.76653 3.79159 3.84590 3.84874 Alpha virt. eigenvalues -- 3.88000 3.92037 3.95403 3.96918 3.99188 Alpha virt. eigenvalues -- 4.06017 4.08915 4.17201 4.22724 4.35630 Alpha virt. eigenvalues -- 4.46630 4.51208 4.66148 4.81360 4.83935 Alpha virt. eigenvalues -- 5.27618 6.34041 6.38651 6.39168 6.54931 Alpha virt. eigenvalues -- 6.56687 7.12634 7.65625 7.77899 7.94492 Alpha virt. eigenvalues -- 23.68637 24.01504 24.08133 24.13073 24.14365 Alpha virt. eigenvalues -- 24.19368 24.29262 48.53400 290.80887 290.94266 Alpha virt. eigenvalues -- 291.144771021.13664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.008920 -0.599416 -0.218740 0.019359 -0.103958 0.100973 2 C -0.599416 6.245080 0.322759 0.121563 -0.781782 0.126243 3 C -0.218740 0.322759 6.679571 -0.205315 -0.062133 -0.551564 4 C 0.019359 0.121563 -0.205315 7.486667 0.032754 -1.035264 5 C -0.103958 -0.781782 -0.062133 0.032754 6.620230 -0.014014 6 C 0.100973 0.126243 -0.551564 -1.035264 -0.014014 7.739571 7 C 0.232966 0.015404 -0.102123 -0.632056 0.134027 -0.506141 8 H 0.005877 -0.010598 -0.000560 -0.000374 0.003729 0.030151 9 H -0.000416 0.005222 -0.007859 -0.006926 -0.009945 0.368727 10 Br -0.000487 0.064123 0.070694 0.197018 -0.514730 0.216715 11 H -0.000118 0.014297 -0.008179 0.378795 -0.021885 -0.012515 12 H 0.009014 0.022979 0.295694 -0.003825 -0.001062 -0.005904 13 H 0.464666 -0.160071 -0.053748 0.003309 0.000524 0.031716 14 H 0.393776 0.002531 -0.009195 0.000540 -0.000235 -0.000857 15 H 0.393776 0.002531 -0.009195 0.000540 -0.000235 -0.000857 7 8 9 10 11 12 1 C 0.232966 0.005877 -0.000416 -0.000487 -0.000118 0.009014 2 C 0.015404 -0.010598 0.005222 0.064123 0.014297 0.022979 3 C -0.102123 -0.000560 -0.007859 0.070694 -0.008179 0.295694 4 C -0.632056 -0.000374 -0.006926 0.197018 0.378795 -0.003825 5 C 0.134027 0.003729 -0.009945 -0.514730 -0.021885 -0.001062 6 C -0.506141 0.030151 0.368727 0.216715 -0.012515 -0.005904 7 C 7.054891 0.310882 -0.001311 0.050755 -0.003237 0.024071 8 H 0.310882 0.532653 -0.004045 -0.000312 0.000039 -0.000281 9 H -0.001311 -0.004045 0.510969 -0.006855 0.000030 0.000043 10 Br 0.050755 -0.000312 -0.006855 35.026571 -0.006437 -0.000252 11 H -0.003237 0.000039 0.000030 -0.006437 0.511009 -0.004154 12 H 0.024071 -0.000281 0.000043 -0.000252 -0.004154 0.529281 13 H 0.082449 0.003291 -0.000025 -0.000042 0.000016 0.000061 14 H -0.025229 0.000154 0.000010 -0.000016 -0.000011 0.000576 15 H -0.025229 0.000154 0.000010 -0.000016 -0.000011 0.000576 13 14 15 1 C 0.464666 0.393776 0.393776 2 C -0.160071 0.002531 0.002531 3 C -0.053748 -0.009195 -0.009195 4 C 0.003309 0.000540 0.000540 5 C 0.000524 -0.000235 -0.000235 6 C 0.031716 -0.000857 -0.000857 7 C 0.082449 -0.025229 -0.025229 8 H 0.003291 0.000154 0.000154 9 H -0.000025 0.000010 0.000010 10 Br -0.000042 -0.000016 -0.000016 11 H 0.000016 -0.000011 -0.000011 12 H 0.000061 0.000576 0.000576 13 H 0.520075 -0.022870 -0.022870 14 H -0.022870 0.523167 -0.036541 15 H -0.022870 -0.036541 0.523167 Mulliken charges: 1 1 C -0.706194 2 C 0.609137 3 C -0.140110 4 C -0.356786 5 C 0.718712 6 C -0.486981 7 C -0.610119 8 H 0.129238 9 H 0.152371 10 Br -0.096730 11 H 0.152360 12 H 0.133183 13 H 0.153519 14 H 0.174201 15 H 0.174201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.204274 2 C 0.609137 3 C -0.006927 4 C -0.204427 5 C 0.718712 6 C -0.334610 7 C -0.480881 10 Br -0.096730 APT charges: 1 1 C 0.031276 2 C 0.067163 3 C -0.053468 4 C -0.135337 5 C 0.342774 6 C -0.128110 7 C -0.060635 8 H 0.036936 9 H 0.067945 10 Br -0.264572 11 H 0.067838 12 H 0.036769 13 H 0.002565 14 H -0.005572 15 H -0.005572 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022697 2 C 0.067163 3 C -0.016699 4 C -0.067499 5 C 0.342774 6 C -0.060165 7 C -0.023700 10 Br -0.264572 Electronic spatial extent (au): = 1793.8125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0258 Y= -2.4129 Z= 0.0000 Tot= 2.4131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0512 YY= -55.7762 ZZ= -63.9516 XY= -0.1508 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2085 YY= 2.4835 ZZ= -5.6919 XY= -0.1508 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2132 YYY= 51.6635 ZZZ= 0.0000 XYY= 0.5665 XXY= 17.4278 XXZ= 0.0000 XZZ= 0.9084 YZZ= 25.4108 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -298.9313 YYYY= -1687.4690 ZZZZ= -82.4025 XXXY= -1.8033 XXXZ= 0.0000 YYYX= -5.1454 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -338.4839 XXZZ= -75.3541 YYZZ= -317.3668 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.6651 N-N= 5.202429393036D+02 E-N=-7.822438223751D+03 KE= 2.841189063798D+03 Symmetry A' KE= 2.455627971984D+03 Symmetry A" KE= 3.855610918139D+02 Exact polarizability: 96.011 -0.259 143.219 0.000 0.000 62.697 Approx polarizability: 135.268 -0.581 162.871 0.000 0.000 86.277 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 --- -80.5224 -10.5837 0.0068 0.0071 0.0095 11.5152 Low frequencies --- 39.4142 107.1847 217.9165 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4124203 3.8176395 5.3679862 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 A" A" A' Frequencies -- -78.7169 107.0947 217.9030 Red. masses -- 1.0399 4.2769 4.7229 Frc consts -- 0.0038 0.0289 0.1321 IR Inten -- 0.0544 0.3576 0.0494 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.32 0.26 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.04 0.00 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 -0.13 -0.10 0.09 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 -0.21 -0.21 0.07 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.18 -0.25 0.00 0.00 6 6 0.00 0.00 0.02 0.00 0.00 -0.21 -0.22 -0.07 0.00 7 6 0.00 0.00 0.01 0.00 0.00 -0.13 -0.11 -0.09 0.00 8 1 0.00 0.00 0.02 0.00 0.00 -0.09 -0.06 -0.17 0.00 9 1 0.00 0.00 0.04 0.00 0.00 -0.23 -0.26 -0.14 0.00 10 35 0.00 0.00 0.00 0.00 0.00 0.08 0.10 0.00 0.00 11 1 0.00 0.00 -0.05 0.00 0.00 -0.23 -0.26 0.15 0.00 12 1 0.00 0.00 -0.07 0.00 0.00 -0.09 -0.06 0.16 0.00 13 1 0.00 0.00 -0.54 0.00 0.00 0.48 0.36 -0.24 0.00 14 1 0.50 -0.02 0.31 -0.06 -0.22 0.38 0.36 0.13 0.00 15 1 -0.50 0.02 0.31 0.06 0.22 0.38 0.36 0.13 0.00 4 5 6 A" A' A' Frequencies -- 296.2680 298.9962 367.3701 Red. masses -- 4.1165 9.9504 2.7474 Frc consts -- 0.2129 0.5241 0.2185 IR Inten -- 0.3947 1.8253 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.01 0.35 0.00 0.19 0.00 0.00 2 6 0.00 0.00 0.26 -0.01 0.31 0.00 -0.17 0.00 0.00 3 6 0.00 0.00 0.18 0.05 0.21 0.00 -0.12 -0.09 0.00 4 6 0.00 0.00 -0.16 0.06 0.17 0.00 0.08 -0.10 0.00 5 6 0.00 0.00 -0.29 0.01 0.03 0.00 0.13 0.00 0.00 6 6 0.00 0.00 -0.14 -0.04 0.18 0.00 0.08 0.09 0.00 7 6 0.00 0.00 0.17 -0.05 0.22 0.00 -0.12 0.08 0.00 8 1 0.00 0.00 0.25 -0.01 0.16 0.00 -0.19 0.20 0.00 9 1 0.00 0.00 -0.20 0.02 0.28 0.00 0.15 0.21 0.00 10 35 0.00 0.00 0.03 0.00 -0.25 0.00 -0.02 0.00 0.00 11 1 0.00 0.00 -0.25 0.01 0.25 0.00 0.15 -0.22 0.00 12 1 0.00 0.00 0.26 0.00 0.13 0.00 -0.20 -0.22 0.00 13 1 0.00 0.00 -0.39 0.01 0.34 0.00 0.33 -0.36 0.00 14 1 0.07 0.33 -0.24 0.01 0.36 0.00 0.34 0.19 0.00 15 1 -0.07 -0.33 -0.24 0.01 0.36 0.00 0.34 0.19 0.00 7 8 9 A" A" A' Frequencies -- 420.5195 494.0558 608.0963 Red. masses -- 2.8877 2.5921 5.3665 Frc consts -- 0.3009 0.3728 1.1692 IR Inten -- 0.0098 19.8345 8.0646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.35 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.24 0.01 0.16 0.00 3 6 0.00 0.00 0.21 0.00 0.00 -0.07 0.14 -0.14 0.00 4 6 0.00 0.00 -0.20 0.00 0.00 -0.07 0.10 -0.18 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.26 -0.01 -0.27 0.00 6 6 0.00 0.00 0.21 0.00 0.00 -0.07 -0.12 -0.17 0.00 7 6 0.00 0.00 -0.21 0.00 0.00 -0.08 -0.12 -0.14 0.00 8 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 -0.35 0.00 9 1 0.00 0.00 0.47 0.00 0.00 -0.41 -0.06 -0.08 0.00 10 35 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 0.00 11 1 0.00 0.00 -0.44 0.00 0.00 -0.43 0.04 -0.07 0.00 12 1 0.00 0.00 0.46 0.00 0.00 -0.43 0.03 -0.34 0.00 13 1 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.34 0.00 14 1 0.00 -0.02 0.01 0.00 0.23 -0.10 0.00 0.36 0.00 15 1 0.00 0.02 0.01 0.00 -0.23 -0.10 0.00 0.36 0.00 10 11 12 A' A" A' Frequencies -- 648.9523 721.2866 819.1381 Red. masses -- 6.9253 3.2050 4.9099 Frc consts -- 1.7184 0.9824 1.9410 IR Inten -- 0.0417 0.0401 9.1831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 0.00 0.00 0.04 0.01 -0.27 0.00 2 6 -0.12 0.01 0.00 0.00 0.00 0.21 0.00 0.06 0.00 3 6 -0.20 0.28 0.00 0.00 0.00 -0.16 0.20 0.05 0.00 4 6 0.22 0.28 0.00 0.00 0.00 0.15 0.25 0.11 0.00 5 6 0.12 -0.01 0.00 0.00 0.00 -0.23 0.00 -0.19 0.00 6 6 0.21 -0.29 0.00 0.00 0.00 0.15 -0.25 0.12 0.00 7 6 -0.22 -0.29 0.00 0.00 0.00 -0.17 -0.21 0.06 0.00 8 1 -0.27 -0.18 0.00 0.00 0.00 -0.36 -0.15 -0.06 0.00 9 1 0.28 -0.18 0.00 0.00 0.00 0.45 -0.10 0.40 0.00 10 35 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.28 0.17 0.00 0.00 0.00 0.43 0.10 0.39 0.00 12 1 -0.27 0.17 0.00 0.00 0.00 -0.36 0.14 -0.07 0.00 13 1 -0.08 0.08 0.00 0.00 0.00 -0.10 0.00 -0.26 0.00 14 1 -0.09 -0.03 0.00 -0.01 0.26 -0.08 -0.02 -0.31 0.00 15 1 -0.09 -0.03 0.00 0.01 -0.26 -0.08 -0.02 -0.31 0.00 13 14 15 A" A" A" Frequencies -- 830.2917 853.8568 973.4533 Red. masses -- 1.3745 1.2500 1.3187 Frc consts -- 0.5583 0.5370 0.7362 IR Inten -- 45.0763 0.0818 0.7783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.03 2 6 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.06 4 6 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 -0.08 5 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.03 6 6 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 -0.10 7 6 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.08 8 1 0.00 0.00 0.53 0.00 0.00 0.47 0.00 0.00 -0.47 9 1 0.00 0.00 0.44 0.00 0.00 0.47 0.00 0.00 0.58 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.41 0.00 0.00 -0.53 0.00 0.00 0.46 12 1 0.00 0.00 0.47 0.00 0.00 -0.49 0.00 0.00 -0.39 13 1 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 0.08 14 1 -0.01 0.19 -0.06 0.00 0.00 0.00 0.02 -0.15 0.05 15 1 0.01 -0.19 -0.06 0.00 0.00 0.00 -0.02 0.15 0.05 16 17 18 A" A' A' Frequencies -- 993.2044 1007.0513 1037.6623 Red. masses -- 1.3696 1.4143 4.1793 Frc consts -- 0.7960 0.8451 2.6513 IR Inten -- 0.0000 1.2619 30.3125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.15 0.01 0.00 0.03 -0.02 0.00 2 6 0.00 0.00 0.00 0.05 0.00 0.00 0.01 0.05 0.00 3 6 0.00 0.00 0.10 -0.08 0.00 0.00 0.27 -0.09 0.00 4 6 0.00 0.00 -0.10 -0.01 -0.03 0.00 -0.18 -0.04 0.00 5 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.01 0.20 0.00 6 6 0.00 0.00 0.08 -0.03 0.02 0.00 0.17 -0.02 0.00 7 6 0.00 0.00 -0.08 -0.04 0.01 0.00 -0.30 -0.09 0.00 8 1 0.00 0.00 0.44 -0.04 0.01 0.00 -0.43 0.13 0.00 9 1 0.00 0.00 -0.43 0.02 0.11 0.00 0.32 0.24 0.00 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.53 0.05 -0.15 0.00 -0.29 0.16 0.00 12 1 0.00 0.00 -0.56 -0.11 -0.03 0.00 0.41 0.14 0.00 13 1 0.00 0.00 0.00 -0.13 0.70 0.00 -0.02 0.10 0.00 14 1 0.00 -0.01 0.00 -0.25 -0.36 -0.06 -0.06 -0.12 -0.01 15 1 0.00 0.01 0.00 -0.25 -0.36 0.06 -0.06 -0.12 0.01 19 20 21 A" A' A' Frequencies -- 1065.3963 1114.7558 1139.0560 Red. masses -- 1.5691 2.6687 1.3067 Frc consts -- 1.0494 1.9540 0.9989 IR Inten -- 3.6517 27.6043 6.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.01 0.00 0.03 0.00 0.00 2 6 0.00 0.00 -0.15 0.00 -0.01 0.00 -0.02 0.01 0.00 3 6 0.00 0.00 0.05 0.04 -0.08 0.00 0.02 -0.08 0.00 4 6 0.00 0.00 -0.01 0.14 0.02 0.00 0.02 0.07 0.00 5 6 0.00 0.00 0.00 0.00 0.31 0.00 -0.02 0.01 0.00 6 6 0.00 0.00 -0.01 -0.13 0.04 0.00 0.02 -0.08 0.00 7 6 0.00 0.00 0.05 -0.04 -0.09 0.00 0.01 0.08 0.00 8 1 0.00 0.00 -0.22 0.13 -0.42 0.00 -0.19 0.45 0.00 9 1 0.00 0.00 0.02 -0.36 -0.31 0.00 -0.19 -0.45 0.00 10 35 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.37 -0.36 0.00 -0.17 0.43 0.00 12 1 0.00 0.00 -0.18 -0.13 -0.39 0.00 -0.20 -0.47 0.00 13 1 0.00 0.00 -0.32 0.00 0.02 0.00 -0.01 0.09 0.00 14 1 -0.09 0.59 -0.17 -0.01 0.00 0.00 -0.04 -0.05 -0.02 15 1 0.09 -0.59 -0.17 -0.01 0.00 0.00 -0.04 -0.05 0.02 22 23 24 A' A' A' Frequencies -- 1210.8986 1247.6442 1314.0708 Red. masses -- 1.1174 2.9597 6.9179 Frc consts -- 0.9653 2.7144 7.0382 IR Inten -- 0.8135 2.4162 0.6012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.13 0.00 -0.07 0.03 0.00 2 6 0.00 0.01 0.00 0.03 0.34 0.00 0.32 -0.06 0.00 3 6 -0.03 -0.04 0.00 -0.01 0.06 0.00 -0.17 -0.22 0.00 4 6 -0.03 0.04 0.00 -0.09 -0.07 0.00 -0.15 0.20 0.00 5 6 0.00 0.01 0.00 0.02 -0.01 0.00 0.40 0.01 0.00 6 6 0.03 0.04 0.00 0.07 -0.10 0.00 -0.19 -0.17 0.00 7 6 0.03 -0.04 0.00 -0.01 0.09 0.00 -0.17 0.19 0.00 8 1 0.25 -0.44 0.00 0.25 -0.34 0.00 0.09 -0.30 0.00 9 1 0.25 0.42 0.00 -0.05 -0.32 0.00 -0.11 0.00 0.00 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.25 0.42 0.00 0.07 -0.39 0.00 -0.10 0.11 0.00 12 1 -0.26 -0.44 0.00 -0.22 -0.26 0.00 0.17 0.37 0.00 13 1 0.00 -0.01 0.00 0.06 -0.36 0.00 0.02 -0.19 0.00 14 1 -0.01 -0.01 0.00 -0.02 -0.26 0.04 0.18 0.15 0.09 15 1 -0.01 -0.01 0.00 -0.02 -0.26 -0.04 0.18 0.15 -0.09 25 26 27 A' A' A' Frequencies -- 1336.6678 1415.2784 1445.9873 Red. masses -- 1.2907 1.2803 2.4431 Frc consts -- 1.3587 1.5109 3.0097 IR Inten -- 0.6055 1.2292 2.0577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.01 0.15 0.00 -0.07 -0.02 0.00 2 6 0.11 0.00 0.00 0.00 -0.03 0.00 0.14 0.01 0.00 3 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.15 0.00 4 6 -0.02 0.06 0.00 0.01 0.00 0.00 -0.03 -0.14 0.00 5 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 6 6 -0.03 -0.06 0.00 -0.01 0.01 0.00 -0.03 0.15 0.00 7 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.03 -0.15 0.00 8 1 -0.23 0.41 0.00 -0.03 0.06 0.00 -0.29 0.26 0.00 9 1 0.27 0.44 0.00 0.00 0.03 0.00 -0.29 -0.26 0.00 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.26 -0.44 0.00 -0.01 0.04 0.00 -0.28 0.24 0.00 12 1 -0.22 -0.39 0.00 0.01 0.03 0.00 -0.29 -0.27 0.00 13 1 0.00 -0.06 0.00 0.22 -0.48 0.00 -0.10 0.09 0.00 14 1 0.08 0.05 0.04 -0.04 -0.52 0.26 0.30 0.02 0.19 15 1 0.08 0.05 -0.04 -0.04 -0.52 -0.26 0.30 0.02 -0.19 28 29 30 A" A' A' Frequencies -- 1487.3868 1500.5012 1544.1825 Red. masses -- 1.0422 1.1409 2.5188 Frc consts -- 1.3585 1.5135 3.5387 IR Inten -- 7.6449 13.3522 63.8630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.04 0.02 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 -0.02 0.04 -0.01 0.00 0.01 0.15 0.00 3 6 0.00 0.00 0.00 0.00 0.04 0.00 -0.11 -0.06 0.00 4 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.12 -0.14 0.00 5 6 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.14 0.00 6 6 0.00 0.00 0.00 -0.03 0.03 0.00 -0.11 -0.13 0.00 7 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.10 -0.06 0.00 8 1 0.00 0.00 0.01 -0.09 0.12 0.00 -0.14 0.40 0.00 9 1 0.00 0.00 0.00 -0.06 -0.01 0.00 0.21 0.44 0.00 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.05 0.01 0.00 -0.20 0.46 0.00 12 1 0.00 0.00 -0.01 -0.07 -0.08 0.00 0.15 0.42 0.00 13 1 0.00 0.00 0.71 0.20 -0.43 0.00 0.00 -0.03 0.00 14 1 0.38 0.32 0.05 -0.48 0.14 -0.34 0.00 -0.02 -0.01 15 1 -0.38 -0.32 0.05 -0.48 0.14 0.34 0.00 -0.02 0.01 31 32 33 A' A' A' Frequencies -- 1655.8001 1673.7217 3047.9223 Red. masses -- 6.7458 6.1135 1.0368 Frc consts -- 10.8968 10.0904 5.6748 IR Inten -- 0.7980 2.2262 17.1249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.04 0.00 0.01 -0.05 0.00 2 6 0.38 0.00 0.00 0.03 -0.26 0.00 0.00 0.00 0.00 3 6 -0.22 -0.12 0.00 0.09 0.32 0.00 0.00 0.00 0.00 4 6 0.22 -0.08 0.00 0.07 -0.28 0.00 0.00 0.00 0.00 5 6 -0.37 -0.01 0.00 -0.01 0.13 0.00 0.00 0.00 0.00 6 6 0.24 0.13 0.00 -0.06 -0.26 0.00 0.00 0.00 0.00 7 6 -0.22 0.09 0.00 -0.11 0.32 0.00 0.00 0.00 0.00 8 1 -0.02 -0.29 0.00 0.25 -0.34 0.00 -0.01 0.00 0.00 9 1 0.01 -0.31 0.00 0.21 0.17 0.00 0.00 0.00 0.00 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.26 0.00 -0.22 0.20 0.00 0.00 0.00 0.00 12 1 0.01 0.30 0.00 -0.28 -0.33 0.00 0.00 0.00 0.00 13 1 0.07 -0.26 0.00 0.02 -0.02 0.00 0.43 0.16 0.00 14 1 -0.09 0.12 -0.09 -0.03 0.05 -0.02 -0.29 0.21 0.51 15 1 -0.09 0.12 0.09 -0.03 0.05 0.02 -0.29 0.21 -0.51 34 35 36 A" A' A' Frequencies -- 3109.6036 3135.0896 3177.6342 Red. masses -- 1.1013 1.1015 1.0903 Frc consts -- 6.2742 6.3790 6.4863 IR Inten -- 6.1067 8.8879 5.5506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.09 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 8 1 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.29 -0.16 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.09 0.00 12 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.80 0.46 0.00 13 1 0.00 0.00 0.02 0.83 0.32 0.00 -0.02 -0.01 0.00 14 1 0.34 -0.25 -0.56 0.13 -0.11 -0.26 0.00 0.00 0.01 15 1 -0.34 0.25 -0.56 0.13 -0.11 0.26 0.00 0.00 -0.01 37 38 39 A' A' A' Frequencies -- 3178.1558 3211.8886 3216.5903 Red. masses -- 1.0906 1.0945 1.0943 Frc consts -- 6.4903 6.6525 6.6711 IR Inten -- 5.2018 0.3418 0.2041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.07 0.04 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.07 0.04 0.00 7 6 -0.07 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 8 1 0.80 0.45 0.00 0.00 0.00 0.00 0.15 0.09 0.00 9 1 -0.15 0.09 0.00 -0.08 0.05 0.00 0.84 -0.50 0.00 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.08 0.04 0.00 -0.84 -0.48 0.00 -0.08 -0.04 0.00 12 1 -0.28 0.16 0.00 -0.17 0.10 0.00 -0.03 0.02 0.00 13 1 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 35 and mass 78.91834 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 169.97311 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 323.697432827.726843140.26708 X 0.00650 0.99998 0.00000 Y 0.99998 -0.00650 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26758 0.03063 0.02758 Rotational constants (GHZ): 5.57540 0.63823 0.57471 1 imaginary frequencies ignored. Zero-point vibrational energy 310571.1 (Joules/Mol) 74.22827 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 154.09 313.51 426.26 430.19 528.56 (Kelvin) 605.03 710.84 874.91 933.70 1037.77 1178.56 1194.60 1228.51 1400.58 1429.00 1448.92 1492.96 1532.87 1603.88 1638.85 1742.21 1795.08 1890.65 1923.16 2036.27 2080.45 2140.02 2158.88 2221.73 2382.32 2408.11 4385.27 4474.02 4510.69 4571.90 4572.65 4621.19 4627.95 Zero-point correction= 0.118290 (Hartree/Particle) Thermal correction to Energy= 0.124989 Thermal correction to Enthalpy= 0.125933 Thermal correction to Gibbs Free Energy= 0.086049 Sum of electronic and zero-point Energies= -2844.965937 Sum of electronic and thermal Energies= -2844.959238 Sum of electronic and thermal Enthalpies= -2844.958294 Sum of electronic and thermal Free Energies= -2844.998178 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.432 25.289 83.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.299 Rotational 0.889 2.981 29.443 Vibrational 76.654 19.327 13.201 Vibration 1 0.606 1.944 3.321 Vibration 2 0.646 1.814 1.976 Vibration 3 0.690 1.681 1.438 Vibration 4 0.692 1.676 1.423 Vibration 5 0.740 1.539 1.091 Vibration 6 0.783 1.426 0.890 Vibration 7 0.850 1.263 0.673 Vibration 8 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.263283D-39 -39.579577 -91.135345 Total V=0 0.676176D+15 14.830060 34.147474 Vib (Bot) 0.498057D-53 -53.302721 -122.734050 Vib (Bot) 1 0.191360D+01 0.281852 0.648987 Vib (Bot) 2 0.908555D+00 -0.041649 -0.095900 Vib (Bot) 3 0.643250D+00 -0.191620 -0.441222 Vib (Bot) 4 0.636410D+00 -0.196263 -0.451913 Vib (Bot) 5 0.496462D+00 -0.304114 -0.700249 Vib (Bot) 6 0.417388D+00 -0.379460 -0.873740 Vib (Bot) 7 0.334412D+00 -0.475718 -1.095382 Vib (Bot) 8 0.243506D+00 -0.613491 -1.412614 Vib (V=0) 0.127913D+02 1.106916 2.548768 Vib (V=0) 1 0.247785D+01 0.394074 0.907389 Vib (V=0) 2 0.153705D+01 0.186688 0.429865 Vib (V=0) 3 0.131472D+01 0.118834 0.273624 Vib (V=0) 4 0.130933D+01 0.117050 0.269517 Vib (V=0) 5 0.120461D+01 0.080846 0.186155 Vib (V=0) 6 0.115132D+01 0.061195 0.140906 Vib (V=0) 7 0.110152D+01 0.041994 0.096695 Vib (V=0) 8 0.105614D+01 0.023723 0.054624 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871015D+08 7.940026 18.282584 Rotational 0.606901D+06 5.783118 13.316121 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004959 0.000000000 -0.000004100 2 6 -0.000113194 0.000000000 0.000129930 3 6 0.000001555 0.000000000 0.000299686 4 6 0.000112454 0.000000000 -0.000304227 5 6 -0.000224540 0.000000000 -0.000181179 6 6 0.000100306 0.000000000 0.000084933 7 6 0.000152932 0.000000000 -0.000029509 8 1 -0.000054741 0.000000000 -0.000041054 9 1 -0.000039362 0.000000000 0.000058572 10 35 0.000030826 0.000000000 0.000056223 11 1 0.000036697 0.000000000 0.000073185 12 1 0.000044475 0.000000000 -0.000076896 13 1 -0.000046379 0.000000000 -0.000025577 14 1 -0.000002994 0.000026682 -0.000019993 15 1 -0.000002994 -0.000026682 -0.000019993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304227 RMS 0.000092249 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218726 RMS 0.000048227 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 --- -0.00030 0.01646 0.01743 0.01805 0.02039 Eigenvalues --- 0.02321 0.02624 0.02747 0.02896 0.02942 Eigenvalues --- 0.05629 0.05797 0.11268 0.11427 0.11858 Eigenvalues --- 0.12103 0.12647 0.13984 0.14465 0.15516 Eigenvalues --- 0.17944 0.18635 0.19422 0.20036 0.24341 Eigenvalues --- 0.28511 0.32555 0.33626 0.34152 0.34831 Eigenvalues --- 0.35591 0.35830 0.36320 0.36507 0.42927 Eigenvalues --- 0.43446 0.48363 0.48589 0.52978 Eigenvalue 1 is -3.03D-04 should be greater than 0.000000 Eigenvector: D4 D6 D2 D3 D5 1 -0.41972 -0.41972 -0.41289 -0.39965 -0.39965 D1 D8 D12 D11 D7 1 -0.39282 -0.03054 0.02658 0.02525 -0.02467 Angle between quadratic step and forces= 28.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025978 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.00D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84390 0.00007 0.00000 0.00023 0.00023 2.84413 R2 2.05841 0.00005 0.00000 0.00013 0.00013 2.05855 R3 2.06281 0.00003 0.00000 0.00009 0.00009 2.06290 R4 2.06281 0.00003 0.00000 0.00009 0.00009 2.06290 R5 2.63390 0.00006 0.00000 0.00033 0.00033 2.63423 R6 2.62813 -0.00009 0.00000 -0.00039 -0.00039 2.62773 R7 2.62017 -0.00022 0.00000 -0.00066 -0.00066 2.61951 R8 2.04916 0.00008 0.00000 0.00021 0.00021 2.04937 R9 2.61892 0.00011 0.00000 0.00044 0.00044 2.61936 R10 2.04384 0.00007 0.00000 0.00017 0.00017 2.04401 R11 2.61338 -0.00014 0.00000 -0.00049 -0.00049 2.61289 R12 3.59051 0.00006 0.00000 0.00044 0.00044 3.59095 R13 2.62613 0.00001 0.00000 0.00023 0.00023 2.62636 R14 2.04383 0.00007 0.00000 0.00016 0.00016 2.04399 R15 2.04812 0.00007 0.00000 0.00019 0.00019 2.04831 A1 1.94070 0.00001 0.00000 0.00005 0.00005 1.94075 A2 1.93544 0.00001 0.00000 0.00007 0.00007 1.93550 A3 1.93544 0.00001 0.00000 0.00007 0.00007 1.93550 A4 1.88681 -0.00001 0.00000 -0.00011 -0.00011 1.88669 A5 1.88681 -0.00001 0.00000 -0.00011 -0.00011 1.88669 A6 1.87636 0.00000 0.00000 0.00004 0.00004 1.87640 A7 2.10214 0.00000 0.00000 -0.00014 -0.00014 2.10200 A8 2.11909 -0.00004 0.00000 -0.00015 -0.00015 2.11894 A9 2.06196 0.00005 0.00000 0.00028 0.00028 2.06224 A10 2.11849 -0.00002 0.00000 -0.00014 -0.00014 2.11835 A11 2.08535 -0.00003 0.00000 -0.00040 -0.00040 2.08495 A12 2.07935 0.00005 0.00000 0.00053 0.00053 2.07988 A13 2.07783 -0.00004 0.00000 -0.00025 -0.00025 2.07758 A14 2.10748 0.00008 0.00000 0.00076 0.00076 2.10824 A15 2.09787 -0.00004 0.00000 -0.00051 -0.00051 2.09736 A16 2.11189 0.00009 0.00000 0.00052 0.00052 2.11241 A17 2.08495 -0.00007 0.00000 -0.00052 -0.00052 2.08443 A18 2.08634 -0.00001 0.00000 0.00000 0.00000 2.08634 A19 2.07812 -0.00007 0.00000 -0.00038 -0.00038 2.07774 A20 2.09862 0.00001 0.00000 0.00004 0.00004 2.09866 A21 2.10645 0.00005 0.00000 0.00034 0.00034 2.10679 A22 2.11808 -0.00001 0.00000 -0.00003 -0.00003 2.11805 A23 2.08669 -0.00001 0.00000 -0.00012 -0.00012 2.08658 A24 2.07841 0.00002 0.00000 0.00015 0.00015 2.07856 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04166 0.00000 0.00000 -0.00007 -0.00007 -1.04172 D4 2.09994 0.00000 0.00000 -0.00007 -0.00007 2.09987 D5 1.04166 0.00000 0.00000 0.00007 0.00007 1.04172 D6 -2.09994 0.00000 0.00000 0.00007 0.00007 -2.09987 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001117 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-3.529436D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5049 -DE/DX = 0.0001 ! ! R2 R(1,13) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3938 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.3907 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3865 -DE/DX = -0.0002 ! ! R8 R(3,12) 1.0844 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3859 -DE/DX = 0.0001 ! ! R10 R(4,11) 1.0816 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.3829 -DE/DX = -0.0001 ! ! R12 R(5,10) 1.9 -DE/DX = 0.0001 ! ! R13 R(6,7) 1.3897 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0815 -DE/DX = 0.0001 ! ! R15 R(7,8) 1.0838 -DE/DX = 0.0001 ! ! A1 A(2,1,13) 111.1941 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.8925 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.8925 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.106 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.106 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.5077 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4437 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.4149 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1414 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.3805 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.4816 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.1379 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.0511 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.7499 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 120.199 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.0024 -DE/DX = 0.0001 ! ! A17 A(4,5,10) 119.4589 -DE/DX = -0.0001 ! ! A18 A(6,5,10) 119.5387 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.0675 -DE/DX = -0.0001 ! ! A20 A(5,6,9) 120.242 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.6905 -DE/DX = 0.0001 ! ! A22 A(2,7,6) 121.3571 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5588 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.0841 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -59.6825 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 120.3175 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 59.6825 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -120.3175 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) -180.0 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-1\Freq\RM062X\6-311+G(2d,p)\C7H7Br1\ZDANOVSKAIA\18- May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-3 11+G(2d,p) Freq\\14. p-bromo-anisole\\0,1\C,0.0033988799,0.0000000149, -0.0390368597\C,0.005377499,-0.0000000027,1.4658894929\C,1.2079379241, -0.0000000071,2.170534341\C,1.2324297432,-0.0000000233,3.5568505959\C, 0.0329943632,-0.0000000353,4.251109547\C,-1.1773217509,-0.0000000314,3 .5820309853\C,-1.1805508684,-0.0000000151,2.1923490333\H,-2.1289292119 ,-0.000000012,1.6677143276\H,-2.1060988836,-0.0000000409,4.1362125241\ Br,0.0530341855,-0.0000000575,6.1510181268\H,2.1715496869,-0.000000026 5,4.0933362886\H,2.1456041215,0.0000000023,1.6258938598\H,-1.012706819 3,0.0000000162,-0.4315022231\H,0.5176823168,0.8803511061,-0.4289920192 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PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 1 hours 4 minutes 54.6 seconds. File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 21:12:55 2017.