Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124457/Gau-22350.inp" -scrdir="/scratch/webmo-13362/124457/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22351. 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. 1-(4-bromophenyl)-acetophenone ---------------------------------- 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 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 Br 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 3 A12 4 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.52291 B2 1.36347 B3 1.3467 B4 1.34302 B5 1.34194 B6 1.3421 B7 1.34331 B8 1.1021 B9 1.10429 B10 1.89284 B11 1.10418 B12 1.10402 B13 1.21223 B14 1.1143 B15 1.11385 B16 1.11385 A1 121.18575 A2 119.25305 A3 120.50268 A4 120.02701 A5 119.78092 A6 120.18758 A7 116.98869 A8 120.6953 A9 120.12944 A10 119.17218 A11 122.04451 A12 121.87144 A13 110.77095 A14 111.12363 A15 111.12363 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 -180. D8 180. D9 -180. D10 -180. D11 0. D12 -180. D13 -61.56254 D14 61.56254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 estimate D2E/DX2 ! ! R2 R(1,15) 1.1143 estimate D2E/DX2 ! ! R3 R(1,16) 1.1139 estimate D2E/DX2 ! ! R4 R(1,17) 1.1139 estimate D2E/DX2 ! ! R5 R(2,3) 1.3635 estimate D2E/DX2 ! ! R6 R(2,14) 1.2122 estimate D2E/DX2 ! ! R7 R(3,4) 1.3467 estimate D2E/DX2 ! ! R8 R(3,8) 1.3458 estimate D2E/DX2 ! ! R9 R(4,5) 1.343 estimate D2E/DX2 ! ! R10 R(4,13) 1.104 estimate D2E/DX2 ! ! R11 R(5,6) 1.3419 estimate D2E/DX2 ! ! R12 R(5,12) 1.1042 estimate D2E/DX2 ! ! R13 R(6,7) 1.3421 estimate D2E/DX2 ! ! R14 R(6,11) 1.8928 estimate D2E/DX2 ! ! R15 R(7,8) 1.3433 estimate D2E/DX2 ! ! R16 R(7,10) 1.1043 estimate D2E/DX2 ! ! R17 R(8,9) 1.1021 estimate D2E/DX2 ! ! A1 A(2,1,15) 110.771 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.1236 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.1236 estimate D2E/DX2 ! ! A4 A(15,1,16) 106.71 estimate D2E/DX2 ! ! A5 A(15,1,17) 106.71 estimate D2E/DX2 ! ! A6 A(16,1,17) 110.2197 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.1858 estimate D2E/DX2 ! ! A8 A(1,2,14) 116.9428 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.8714 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.2531 estimate D2E/DX2 ! ! A11 A(2,3,8) 121.5918 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.1552 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.5027 estimate D2E/DX2 ! ! A14 A(3,4,13) 122.0445 estimate D2E/DX2 ! ! A15 A(5,4,13) 117.4528 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.027 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.1722 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.8008 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.7809 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.1294 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0896 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.1876 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.6953 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.1171 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.3466 estimate D2E/DX2 ! ! A26 A(3,8,9) 122.6647 estimate D2E/DX2 ! ! A27 A(7,8,9) 116.9887 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -61.5625 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 118.4375 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 61.5625 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -118.4375 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(14,2,3,8) -180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) -180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) -180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) -180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 88 maximum allowed number of steps= 102. 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 1.522913 3 6 0 1.166439 0.000000 2.228938 4 6 0 1.121021 0.000000 3.574867 5 6 0 2.254529 0.000000 4.295195 6 6 0 3.444439 0.000000 3.674775 7 6 0 3.496973 0.000000 2.333700 8 6 0 2.363169 0.000000 1.613308 9 1 0 2.467694 0.000000 0.516176 10 1 0 4.467881 0.000000 1.807593 11 35 0 5.043801 0.000000 4.687137 12 1 0 2.191676 0.000000 5.397583 13 1 0 0.165994 0.000000 4.128739 14 8 0 -1.080653 0.000000 2.072175 15 1 0 -1.041872 0.000000 -0.395166 16 1 0 0.494775 0.913639 -0.401412 17 1 0 0.494775 -0.913639 -0.401412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522913 0.000000 3 C 2.515699 1.363470 0.000000 4 C 3.746513 2.338205 1.346695 0.000000 5 C 4.850939 3.573297 2.335243 1.343024 0.000000 6 C 5.036678 4.061363 2.698097 2.325565 1.341941 7 C 4.204162 3.589735 2.332887 2.680605 2.321881 8 C 2.861352 2.364898 1.345795 2.321776 2.684087 9 H 2.521101 2.665152 2.151003 3.342023 3.785026 10 H 4.819683 4.476941 3.328220 3.784802 3.329728 11 Br 6.885433 5.954179 4.590935 4.077420 2.816675 12 H 5.825577 4.451574 3.330379 2.113905 1.104178 13 H 4.132075 2.611108 2.147123 1.104016 2.095158 14 O 2.337032 1.212229 2.252553 2.665605 4.008149 15 H 1.114295 2.182779 3.429659 4.520981 5.732866 16 H 1.113854 2.186908 2.864369 4.127677 5.097999 17 H 1.113854 2.186908 2.864369 4.127677 5.097999 6 7 8 9 10 6 C 0.000000 7 C 1.342103 0.000000 8 C 2.327829 1.343308 0.000000 9 H 3.306172 2.088733 1.102100 0.000000 10 H 2.129272 1.104287 2.113659 2.380862 0.000000 11 Br 1.892839 2.816265 4.078506 4.902371 2.936573 12 H 2.130136 3.330342 3.788158 4.889204 4.250780 13 H 3.309725 3.783859 3.339906 4.283507 4.888143 14 O 4.800498 4.585090 3.474258 3.874519 5.554838 15 H 6.057343 5.296020 3.953262 3.625962 5.933761 16 H 5.113761 4.162784 2.895640 2.359897 4.636810 17 H 5.113761 4.162784 2.895640 2.359897 4.636810 11 12 13 14 15 11 Br 0.000000 12 H 2.939277 0.000000 13 H 4.909665 2.390262 0.000000 14 O 6.659352 4.665455 2.404909 0.000000 15 H 7.928760 6.634137 4.682378 2.467646 0.000000 16 H 6.886343 6.110855 4.633045 3.071700 1.787753 17 H 6.886343 6.110855 4.633045 3.071700 1.787753 16 17 16 H 0.000000 17 H 1.827278 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.067713 -3.963205 0.000000 2 6 0 0.185638 -3.098116 0.000000 3 6 0 0.104098 -1.737087 0.000000 4 6 0 1.237591 -1.009912 0.000000 5 6 0 1.186530 0.332141 0.000000 6 6 0 0.000000 0.959002 0.000000 7 6 0 -1.133540 0.240441 0.000000 8 6 0 -1.082363 -1.101891 0.000000 9 1 0 -2.044672 -1.639092 0.000000 10 1 0 -2.118046 0.740639 0.000000 11 35 0 -0.075346 2.850340 0.000000 12 1 0 2.129492 0.906623 0.000000 13 1 0 2.235926 -1.481268 0.000000 14 8 0 1.251540 -3.675481 0.000000 15 1 0 -0.801098 -5.045134 0.000000 16 1 0 -1.679129 -3.784029 0.913639 17 1 0 -1.679129 -3.784029 -0.913639 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8896378 0.3910149 0.3561403 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 704.1678549307 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 338 RedAO= T EigKep= 1.50D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 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') (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') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (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) = -2958.38165204 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0011 ********************************************************************** 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") (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') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (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 -- -485.33659 -63.32964 -57.15656 -57.15400 -57.15390 Alpha occ. eigenvalues -- -19.61220 -10.62513 -10.61368 -10.56596 -10.56233 Alpha occ. eigenvalues -- -10.56061 -10.55896 -10.54943 -10.54818 -9.02440 Alpha occ. eigenvalues -- -6.85204 -6.84216 -6.84187 -2.88330 -2.87979 Alpha occ. eigenvalues -- -2.87949 -2.87073 -2.87072 -1.17529 -1.03062 Alpha occ. eigenvalues -- -0.94113 -0.88971 -0.87092 -0.82487 -0.73933 Alpha occ. eigenvalues -- -0.72498 -0.66642 -0.59222 -0.58298 -0.53588 Alpha occ. eigenvalues -- -0.53468 -0.53188 -0.51822 -0.49897 -0.49096 Alpha occ. eigenvalues -- -0.45663 -0.44168 -0.43604 -0.42832 -0.39066 Alpha occ. eigenvalues -- -0.36301 -0.34537 -0.33243 -0.31823 Alpha virt. eigenvalues -- -0.04482 -0.00203 0.00152 0.01230 0.01668 Alpha virt. eigenvalues -- 0.02511 0.03897 0.04041 0.04546 0.04881 Alpha virt. eigenvalues -- 0.05007 0.06327 0.07423 0.07494 0.08155 Alpha virt. eigenvalues -- 0.08261 0.09083 0.09514 0.10344 0.11499 Alpha virt. eigenvalues -- 0.11863 0.12842 0.14087 0.14095 0.14355 Alpha virt. eigenvalues -- 0.15149 0.16081 0.16152 0.17196 0.18301 Alpha virt. eigenvalues -- 0.18522 0.19402 0.19992 0.20696 0.20745 Alpha virt. eigenvalues -- 0.21598 0.21856 0.22649 0.23307 0.23910 Alpha virt. eigenvalues -- 0.23981 0.24890 0.25401 0.25957 0.26563 Alpha virt. eigenvalues -- 0.28246 0.28543 0.29493 0.31639 0.31855 Alpha virt. eigenvalues -- 0.32644 0.32819 0.35202 0.35627 0.36313 Alpha virt. eigenvalues -- 0.36538 0.39148 0.39739 0.40716 0.42641 Alpha virt. eigenvalues -- 0.42938 0.44116 0.45000 0.47120 0.49462 Alpha virt. eigenvalues -- 0.50106 0.51328 0.52333 0.53293 0.53809 Alpha virt. eigenvalues -- 0.54074 0.55049 0.55747 0.55933 0.58001 Alpha virt. eigenvalues -- 0.58397 0.59754 0.60892 0.61209 0.62037 Alpha virt. eigenvalues -- 0.63711 0.64954 0.65184 0.65872 0.67197 Alpha virt. eigenvalues -- 0.67491 0.70291 0.70819 0.70953 0.71696 Alpha virt. eigenvalues -- 0.72209 0.73336 0.74815 0.77027 0.77829 Alpha virt. eigenvalues -- 0.79672 0.80187 0.80619 0.82862 0.83332 Alpha virt. eigenvalues -- 0.84662 0.85034 0.85819 0.87294 0.89346 Alpha virt. eigenvalues -- 0.90306 0.90819 0.90917 0.92259 0.95927 Alpha virt. eigenvalues -- 0.96202 1.00359 1.01803 1.03656 1.06618 Alpha virt. eigenvalues -- 1.06682 1.09608 1.09804 1.12510 1.14538 Alpha virt. eigenvalues -- 1.16501 1.18151 1.19833 1.20369 1.20792 Alpha virt. eigenvalues -- 1.21215 1.22104 1.26329 1.28292 1.30204 Alpha virt. eigenvalues -- 1.31742 1.35432 1.35472 1.36418 1.36752 Alpha virt. eigenvalues -- 1.39188 1.39713 1.40714 1.43973 1.47486 Alpha virt. eigenvalues -- 1.48939 1.50585 1.51618 1.58079 1.59057 Alpha virt. eigenvalues -- 1.64824 1.65685 1.66048 1.69021 1.73997 Alpha virt. eigenvalues -- 1.75776 1.78616 1.79909 1.81398 1.82341 Alpha virt. eigenvalues -- 1.84464 1.87001 1.87845 1.88620 1.93755 Alpha virt. eigenvalues -- 1.94002 1.98980 2.00399 2.01027 2.04446 Alpha virt. eigenvalues -- 2.05358 2.06204 2.13264 2.16170 2.18146 Alpha virt. eigenvalues -- 2.22075 2.25396 2.27614 2.31662 2.31911 Alpha virt. eigenvalues -- 2.35694 2.38160 2.39980 2.40581 2.45594 Alpha virt. eigenvalues -- 2.50723 2.56717 2.59036 2.66120 2.68266 Alpha virt. eigenvalues -- 2.70792 2.72321 2.75645 2.76403 2.77052 Alpha virt. eigenvalues -- 2.79490 2.83179 2.86104 2.87373 2.90391 Alpha virt. eigenvalues -- 2.93367 2.94682 2.99236 2.99299 3.05618 Alpha virt. eigenvalues -- 3.06103 3.09781 3.11149 3.12143 3.20100 Alpha virt. eigenvalues -- 3.20878 3.20954 3.24295 3.24321 3.25774 Alpha virt. eigenvalues -- 3.30222 3.31941 3.32375 3.35018 3.35818 Alpha virt. eigenvalues -- 3.37974 3.38325 3.41869 3.48055 3.49736 Alpha virt. eigenvalues -- 3.49859 3.51827 3.54933 3.57026 3.58445 Alpha virt. eigenvalues -- 3.60021 3.60439 3.62437 3.63195 3.65215 Alpha virt. eigenvalues -- 3.65959 3.67232 3.68921 3.73803 3.74435 Alpha virt. eigenvalues -- 3.75306 3.80764 3.83325 3.83585 3.90507 Alpha virt. eigenvalues -- 3.92869 3.93416 3.95325 3.99308 4.04539 Alpha virt. eigenvalues -- 4.06940 4.08820 4.16324 4.16420 4.20845 Alpha virt. eigenvalues -- 4.28028 4.42918 4.56708 4.57553 4.77366 Alpha virt. eigenvalues -- 4.89863 5.07406 5.20274 5.43620 5.56460 Alpha virt. eigenvalues -- 6.21385 6.32824 6.37815 6.38349 6.55083 Alpha virt. eigenvalues -- 6.56152 6.83743 6.90239 7.06107 7.13511 Alpha virt. eigenvalues -- 7.25015 7.29071 7.64492 7.77765 7.95135 Alpha virt. eigenvalues -- 23.68694 24.04944 24.18066 24.20234 24.27233 Alpha virt. eigenvalues -- 24.28895 24.34804 24.39843 48.53243 50.18468 Alpha virt. eigenvalues -- 290.79735 290.94169 291.151961021.13838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.898975 -0.606866 0.413032 -0.127402 -0.080341 0.054072 2 C -0.606866 8.460040 -3.055912 -0.756457 0.829455 -0.536998 3 C 0.413032 -3.055912 10.782623 -0.077868 -0.765100 -1.211401 4 C -0.127402 -0.756457 -0.077868 10.265010 -1.615265 0.200972 5 C -0.080341 0.829455 -0.765100 -1.615265 10.332858 -0.342210 6 C 0.054072 -0.536998 -1.211401 0.200972 -0.342210 7.809239 7 C -0.189985 1.642454 -0.896198 -0.647554 -1.697107 -0.915826 8 C 0.144228 -0.552702 0.219545 -2.293366 -0.728947 0.807213 9 H -0.011379 0.032720 -0.008969 0.006894 0.006728 -0.005525 10 H 0.001513 -0.012015 0.023841 0.009362 -0.021921 -0.014399 11 Br -0.000071 0.001844 0.104715 0.026604 0.293442 -0.658803 12 H 0.000660 -0.003025 0.014766 -0.004780 0.381905 -0.027474 13 H -0.001438 -0.001201 -0.007198 0.411042 -0.065214 0.014728 14 O -0.023106 0.241901 -0.131134 0.208346 0.079274 0.003870 15 H 0.425431 -0.024988 -0.028173 -0.015361 0.001144 -0.000681 16 H 0.393337 -0.023327 0.010356 0.028469 0.000781 -0.002126 17 H 0.393337 -0.023327 0.010356 0.028469 0.000781 -0.002126 7 8 9 10 11 12 1 C -0.189985 0.144228 -0.011379 0.001513 -0.000071 0.000660 2 C 1.642454 -0.552702 0.032720 -0.012015 0.001844 -0.003025 3 C -0.896198 0.219545 -0.008969 0.023841 0.104715 0.014766 4 C -0.647554 -2.293366 0.006894 0.009362 0.026604 -0.004780 5 C -1.697107 -0.728947 0.006728 -0.021921 0.293442 0.381905 6 C -0.915826 0.807213 -0.005525 -0.014399 -0.658803 -0.027474 7 C 12.155523 -3.390132 0.029069 0.315888 0.299944 -0.002062 8 C -3.390132 12.619680 0.288218 0.043177 0.022011 -0.014626 9 H 0.029069 0.288218 0.522694 -0.005876 -0.000244 0.000055 10 H 0.315888 0.043177 -0.005876 0.513880 -0.007315 0.000114 11 Br 0.299944 0.022011 -0.000244 -0.007315 35.000388 -0.007755 12 H -0.002062 -0.014626 0.000055 0.000114 -0.007755 0.511772 13 H -0.004028 0.005808 -0.000260 0.000024 -0.000209 -0.005938 14 O -0.001858 -0.265788 0.000235 0.000027 0.000017 0.000343 15 H 0.009417 0.019821 0.000442 -0.000001 -0.000003 0.000000 16 H 0.003845 -0.049895 -0.001947 0.000006 0.000003 -0.000001 17 H 0.003845 -0.049895 -0.001947 0.000006 0.000003 -0.000001 13 14 15 16 17 1 C -0.001438 -0.023106 0.425431 0.393337 0.393337 2 C -0.001201 0.241901 -0.024988 -0.023327 -0.023327 3 C -0.007198 -0.131134 -0.028173 0.010356 0.010356 4 C 0.411042 0.208346 -0.015361 0.028469 0.028469 5 C -0.065214 0.079274 0.001144 0.000781 0.000781 6 C 0.014728 0.003870 -0.000681 -0.002126 -0.002126 7 C -0.004028 -0.001858 0.009417 0.003845 0.003845 8 C 0.005808 -0.265788 0.019821 -0.049895 -0.049895 9 H -0.000260 0.000235 0.000442 -0.001947 -0.001947 10 H 0.000024 0.000027 -0.000001 0.000006 0.000006 11 Br -0.000209 0.000017 -0.000003 0.000003 0.000003 12 H -0.005938 0.000343 0.000000 -0.000001 -0.000001 13 H 0.479194 0.000883 0.000002 0.000022 0.000022 14 O 0.000883 8.318232 -0.004283 0.003812 0.003812 15 H 0.000002 -0.004283 0.467196 -0.021161 -0.021161 16 H 0.000022 0.003812 -0.021161 0.514905 -0.030365 17 H 0.000022 0.003812 -0.021161 -0.030365 0.514905 Mulliken charges: 1 1 C -0.683997 2 C 0.388405 3 C 0.602716 4 C 0.352887 5 C -0.610263 6 C 0.827474 7 C -0.715234 8 C -0.824352 9 H 0.149093 10 H 0.153689 11 Br -0.074569 12 H 0.156047 13 H 0.173760 14 O -0.434584 15 H 0.192357 16 H 0.173286 17 H 0.173286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145069 2 C 0.388405 3 C 0.602716 4 C 0.526647 5 C -0.454216 6 C 0.827474 7 C -0.561545 8 C -0.675259 11 Br -0.074569 14 O -0.434584 Electronic spatial extent (au): = 2737.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3006 Y= 0.6003 Z= 0.0000 Tot= 2.3776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1557 YY= -79.5856 ZZ= -72.5732 XY= 10.3200 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9491 YY= -6.4807 ZZ= 0.5316 XY= 10.3200 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7794 YYY= 113.3749 ZZZ= 0.0000 XYY= -39.5608 XXY= 34.1295 XXZ= 0.0000 XZZ= -0.3452 YZZ= 23.4088 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -408.7765 YYYY= -2749.5435 ZZZZ= -88.1666 XXXY= 9.4269 XXXZ= 0.0000 YYYX= 149.1633 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -558.3795 XXZZ= -91.0447 YYZZ= -460.6709 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.3646 N-N= 7.041678549307D+02 E-N=-8.456771436791D+03 KE= 2.955015646396D+03 Symmetry A' KE= 2.565727542626D+03 Symmetry A" KE= 3.892881037700D+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 -0.003210500 0.000000000 -0.018840749 2 6 -0.093998957 0.000000000 -0.063741110 3 6 0.033547185 0.000000000 0.016206208 4 6 -0.041475486 0.000000000 0.043660775 5 6 -0.007148754 0.000000000 0.066524627 6 6 0.036015114 0.000000000 0.019754024 7 6 0.061011243 0.000000000 -0.032350968 8 6 0.016246343 0.000000000 -0.054563658 9 1 -0.005442482 0.000000000 0.012518941 10 1 -0.010944841 0.000000000 0.008301146 11 35 0.001562715 0.000000000 0.000925519 12 1 0.002792744 0.000000000 -0.013492162 13 1 0.009032009 0.000000000 -0.013273344 14 8 -0.008558225 0.000000000 0.007578193 15 1 0.013896784 0.000000000 0.012104730 16 1 -0.001662445 -0.013478987 0.004343914 17 1 -0.001662445 0.013478987 0.004343914 ------------------------------------------------------------------- Cartesian Forces: Max 0.093998957 RMS 0.025878854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109491076 RMS 0.019656728 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00463 0.01356 0.02572 0.02732 0.02805 Eigenvalues --- 0.02817 0.02822 0.02836 0.02846 0.02849 Eigenvalues --- 0.02852 0.02856 0.06934 0.07179 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18605 0.22000 0.22980 0.24000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.30088 Eigenvalues --- 0.32149 0.32195 0.32195 0.33212 0.33224 Eigenvalues --- 0.33242 0.33451 0.49862 0.50239 0.52252 Eigenvalues --- 0.55949 0.56328 0.56501 0.56708 0.98911 RFO step: Lambda=-5.30973885D-02 EMin= 4.62847982D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.957 Iteration 1 RMS(Cart)= 0.05993102 RMS(Int)= 0.00028319 Iteration 2 RMS(Cart)= 0.00032782 RMS(Int)= 0.00002918 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002918 ClnCor: largest displacement from symmetrization is 6.89D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87789 -0.00192 0.00000 -0.00518 -0.00518 2.87271 R2 2.10571 -0.01729 0.00000 -0.04418 -0.04418 2.06154 R3 2.10488 -0.01335 0.00000 -0.03406 -0.03406 2.07081 R4 2.10488 -0.01335 0.00000 -0.03406 -0.03406 2.07081 R5 2.57658 0.10949 0.00000 0.18201 0.18201 2.75859 R6 2.29078 0.01106 0.00000 0.01015 0.01015 2.30093 R7 2.54489 0.05653 0.00000 0.08895 0.08900 2.63389 R8 2.54318 0.05725 0.00000 0.08985 0.08990 2.63308 R9 2.53795 0.04734 0.00000 0.07320 0.07319 2.61114 R10 2.08629 -0.01447 0.00000 -0.03591 -0.03591 2.05038 R11 2.53590 0.05104 0.00000 0.07830 0.07824 2.61415 R12 2.08659 -0.01362 0.00000 -0.03383 -0.03383 2.05276 R13 2.53621 0.04753 0.00000 0.07298 0.07293 2.60914 R14 3.57695 0.00181 0.00000 0.00726 0.00726 3.58420 R15 2.53848 0.04958 0.00000 0.07685 0.07685 2.61533 R16 2.08680 -0.01358 0.00000 -0.03374 -0.03374 2.05306 R17 2.08267 -0.01298 0.00000 -0.03205 -0.03205 2.05062 A1 1.93332 -0.00845 0.00000 -0.03476 -0.03470 1.89862 A2 1.93947 0.00141 0.00000 0.00472 0.00475 1.94422 A3 1.93947 0.00141 0.00000 0.00472 0.00475 1.94422 A4 1.86244 0.00481 0.00000 0.02468 0.02473 1.88717 A5 1.86244 0.00481 0.00000 0.02468 0.02473 1.88717 A6 1.92370 -0.00384 0.00000 -0.02299 -0.02299 1.90071 A7 2.11509 -0.00684 0.00000 -0.02159 -0.02159 2.09350 A8 2.04104 0.00670 0.00000 0.02115 0.02115 2.06219 A9 2.12706 0.00014 0.00000 0.00044 0.00044 2.12749 A10 2.08136 0.00324 0.00000 0.00956 0.00951 2.09087 A11 2.12218 0.00356 0.00000 0.01059 0.01054 2.13272 A12 2.07965 -0.00680 0.00000 -0.02015 -0.02005 2.05960 A13 2.10317 0.00331 0.00000 0.01209 0.01214 2.11531 A14 2.13008 -0.00892 0.00000 -0.03866 -0.03868 2.09139 A15 2.04994 0.00561 0.00000 0.02657 0.02655 2.07649 A16 2.09487 -0.00220 0.00000 -0.00879 -0.00885 2.08602 A17 2.07995 0.00319 0.00000 0.01378 0.01380 2.09375 A18 2.10837 -0.00099 0.00000 -0.00498 -0.00496 2.10342 A19 2.09057 0.00498 0.00000 0.01421 0.01411 2.10469 A20 2.09665 -0.00244 0.00000 -0.00694 -0.00689 2.08977 A21 2.09596 -0.00254 0.00000 -0.00727 -0.00723 2.08873 A22 2.09767 -0.00367 0.00000 -0.01358 -0.01362 2.08405 A23 2.10653 -0.00036 0.00000 -0.00305 -0.00302 2.10351 A24 2.07899 0.00402 0.00000 0.01662 0.01665 2.09563 A25 2.10044 0.00439 0.00000 0.01621 0.01627 2.11671 A26 2.14090 -0.00659 0.00000 -0.02784 -0.02787 2.11303 A27 2.04184 0.00220 0.00000 0.01163 0.01160 2.05344 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 -1.07447 0.00146 0.00000 0.01144 0.01141 -1.06305 D4 2.06712 0.00146 0.00000 0.01144 0.01141 2.07854 D5 1.07447 -0.00146 0.00000 -0.01144 -0.01141 1.06305 D6 -2.06712 -0.00146 0.00000 -0.01144 -0.01141 -2.07854 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.109491 0.000450 NO RMS Force 0.019657 0.000300 NO Maximum Displacement 0.185424 0.001800 NO RMS Displacement 0.059974 0.001200 NO Predicted change in Energy=-2.890203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056739 0.000000 -0.053523 2 6 0 -0.092153 0.000000 1.466238 3 6 0 1.155390 0.000000 2.224267 4 6 0 1.119251 0.000000 3.617591 5 6 0 2.282224 0.000000 4.363744 6 6 0 3.505950 0.000000 3.718653 7 6 0 3.573241 0.000000 2.339598 8 6 0 2.402138 0.000000 1.602099 9 1 0 2.488166 0.000000 0.520375 10 1 0 4.534909 0.000000 1.834100 11 35 0 5.106141 0.000000 4.736877 12 1 0 2.230660 0.000000 5.448793 13 1 0 0.164300 0.000000 4.132688 14 8 0 -1.178775 0.000000 2.015604 15 1 0 -1.081097 0.000000 -0.428745 16 1 0 0.448518 0.891589 -0.441625 17 1 0 0.448518 -0.891589 -0.441625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520173 0.000000 3 C 2.580229 1.459785 0.000000 4 C 3.854870 2.468972 1.393792 0.000000 5 C 4.998299 3.746093 2.418081 1.381756 0.000000 6 C 5.188648 4.244964 2.785376 2.388838 1.383347 7 C 4.347847 3.768006 2.420600 2.766827 2.400811 8 C 2.964314 2.497989 1.393368 2.389144 2.764248 9 H 2.608812 2.748218 2.163225 3.386248 3.848883 10 H 4.964509 4.641662 3.401967 3.853253 3.387284 11 Br 7.042958 6.141608 4.682055 4.141026 2.848462 12 H 5.958832 4.610446 3.399084 2.142086 1.086274 13 H 4.192042 2.678755 2.150425 1.085015 2.130490 14 O 2.353774 1.217600 2.343473 2.801300 4.182376 15 H 1.090918 2.137515 3.469921 4.605906 5.854902 16 H 1.095828 2.174212 2.898548 4.209756 5.220056 17 H 1.095828 2.174212 2.898548 4.209756 5.220056 6 7 8 9 10 6 C 0.000000 7 C 1.380696 0.000000 8 C 2.387091 1.383975 0.000000 9 H 3.356318 2.118245 1.085140 0.000000 10 H 2.147161 1.086432 2.145352 2.432084 0.000000 11 Br 1.896679 2.845476 4.139863 4.963133 2.958450 12 H 2.149360 3.386683 3.850515 4.935142 4.286674 13 H 3.367202 3.851759 3.378136 4.295249 4.938191 14 O 4.984679 4.763048 3.604709 3.960072 5.716566 15 H 6.184005 5.415402 4.032028 3.693300 6.054749 16 H 5.239345 4.277152 2.964519 2.424982 4.761559 17 H 5.239345 4.277152 2.964519 2.424982 4.761559 11 12 13 14 15 11 Br 0.000000 12 H 2.962300 0.000000 13 H 4.978638 2.449893 0.000000 14 O 6.848759 4.838495 2.507168 0.000000 15 H 8.060122 6.746347 4.728392 2.446301 0.000000 16 H 7.021771 6.218359 4.669053 3.079122 1.770542 17 H 7.021771 6.218359 4.669053 3.079122 1.770542 16 17 16 H 0.000000 17 H 1.783178 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.088880 -4.060901 0.000000 2 6 0 0.183335 -3.228799 0.000000 3 6 0 0.100874 -1.771344 0.000000 4 6 0 1.269327 -1.011494 0.000000 5 6 0 1.225008 0.369552 0.000000 6 6 0 0.000000 1.012205 0.000000 7 6 0 -1.174352 0.286106 0.000000 8 6 0 -1.118296 -1.096733 0.000000 9 1 0 -2.058292 -1.638890 0.000000 10 1 0 -2.135835 0.791957 0.000000 11 35 0 -0.067938 2.907667 0.000000 12 1 0 2.148213 0.941988 0.000000 13 1 0 2.234912 -1.506370 0.000000 14 8 0 1.251775 -3.812739 0.000000 15 1 0 -0.817504 -5.117526 0.000000 16 1 0 -1.694981 -3.864561 0.891589 17 1 0 -1.694981 -3.864561 -0.891589 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7466374 0.3718054 0.3389665 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 689.3168484674 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 338 RedAO= T EigKep= 2.08D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/124457/Gau-22351.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001711 Ang= 0.20 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") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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) = -2958.40884303 A.U. after 14 cycles NFock= 14 Conv=0.49D-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 0.000667415 0.000000000 -0.002774999 2 6 -0.033351421 0.000000000 -0.014967936 3 6 0.018341257 0.000000000 0.010013452 4 6 -0.004184015 0.000000000 0.004083775 5 6 -0.002159528 0.000000000 0.007608413 6 6 0.001828118 0.000000000 0.001145196 7 6 0.007103776 0.000000000 -0.004746517 8 6 -0.000411569 0.000000000 -0.005326988 9 1 -0.002095045 0.000000000 0.001405138 10 1 -0.002554121 0.000000000 0.002208027 11 35 -0.001286671 0.000000000 -0.000766973 12 1 0.001135602 0.000000000 -0.003086794 13 1 -0.000097207 0.000000000 -0.003377431 14 8 0.012611528 0.000000000 0.001746589 15 1 0.001586335 0.000000000 0.003475604 16 1 0.001432773 -0.003102431 0.001680722 17 1 0.001432773 0.003102431 0.001680722 ------------------------------------------------------------------- Cartesian Forces: Max 0.033351421 RMS 0.006615556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018096441 RMS 0.003271979 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.72D-02 DEPred=-2.89D-02 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0258D-01 Trust test= 9.41D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.01345 0.02572 0.02730 0.02805 Eigenvalues --- 0.02818 0.02822 0.02835 0.02846 0.02849 Eigenvalues --- 0.02852 0.02856 0.06953 0.07336 0.15826 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.18613 0.22002 0.23051 0.23910 Eigenvalues --- 0.24534 0.25000 0.25000 0.25034 0.30025 Eigenvalues --- 0.32168 0.32195 0.32213 0.33147 0.33219 Eigenvalues --- 0.33289 0.33495 0.49699 0.50183 0.51363 Eigenvalues --- 0.55952 0.56440 0.56709 0.60890 1.00109 RFO step: Lambda=-2.16312297D-03 EMin= 4.62847982D-03 Quartic linear search produced a step of 0.15732. Iteration 1 RMS(Cart)= 0.01671885 RMS(Int)= 0.00027833 Iteration 2 RMS(Cart)= 0.00032176 RMS(Int)= 0.00005026 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005026 ClnCor: largest displacement from symmetrization is 1.54D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87271 -0.00392 -0.00081 -0.01440 -0.01521 2.85750 R2 2.06154 -0.00269 -0.00695 -0.00460 -0.01155 2.04998 R3 2.07081 -0.00245 -0.00536 -0.00490 -0.01026 2.06056 R4 2.07081 -0.00245 -0.00536 -0.00490 -0.01026 2.06056 R5 2.75859 0.01810 0.02863 0.01822 0.04685 2.80544 R6 2.30093 -0.01047 0.00160 -0.01347 -0.01188 2.28905 R7 2.63389 0.00137 0.01400 -0.00822 0.00579 2.63967 R8 2.63308 0.00070 0.01414 -0.00969 0.00447 2.63755 R9 2.61114 0.00187 0.01151 -0.00502 0.00649 2.61764 R10 2.05038 -0.00152 -0.00565 -0.00115 -0.00680 2.04358 R11 2.61415 0.00436 0.01231 -0.00017 0.01213 2.62627 R12 2.05276 -0.00314 -0.00532 -0.00700 -0.01232 2.04044 R13 2.60914 0.00442 0.01147 0.00063 0.01210 2.62124 R14 3.58420 -0.00150 0.00114 -0.00995 -0.00881 3.57539 R15 2.61533 0.00282 0.01209 -0.00340 0.00869 2.62403 R16 2.05306 -0.00329 -0.00531 -0.00755 -0.01286 2.04020 R17 2.05062 -0.00157 -0.00504 -0.00174 -0.00678 2.04383 A1 1.89862 -0.00271 -0.00546 -0.00858 -0.01404 1.88458 A2 1.94422 -0.00082 0.00075 -0.01013 -0.00953 1.93469 A3 1.94422 -0.00082 0.00075 -0.01013 -0.00953 1.93469 A4 1.88717 0.00278 0.00389 0.02452 0.02842 1.91559 A5 1.88717 0.00278 0.00389 0.02452 0.02842 1.91559 A6 1.90071 -0.00096 -0.00362 -0.01791 -0.02182 1.87889 A7 2.09350 -0.00430 -0.00340 -0.01737 -0.02076 2.07274 A8 2.06219 0.01048 0.00333 0.04578 0.04911 2.11130 A9 2.12749 -0.00618 0.00007 -0.02842 -0.02835 2.09915 A10 2.09087 -0.00337 0.00150 -0.01591 -0.01443 2.07644 A11 2.13272 -0.00081 0.00166 -0.00429 -0.00264 2.13008 A12 2.05960 0.00418 -0.00315 0.02020 0.01707 2.07667 A13 2.11531 -0.00130 0.00191 -0.00853 -0.00661 2.10869 A14 2.09139 -0.00245 -0.00609 -0.01465 -0.02074 2.07065 A15 2.07649 0.00375 0.00418 0.02318 0.02736 2.10384 A16 2.08602 -0.00187 -0.00139 -0.00729 -0.00870 2.07732 A17 2.09375 0.00194 0.00217 0.00989 0.01207 2.10582 A18 2.10342 -0.00007 -0.00078 -0.00260 -0.00338 2.10004 A19 2.10469 0.00244 0.00222 0.01203 0.01423 2.11891 A20 2.08977 -0.00132 -0.00108 -0.00649 -0.00756 2.08221 A21 2.08873 -0.00112 -0.00114 -0.00554 -0.00667 2.08206 A22 2.08405 -0.00185 -0.00214 -0.00626 -0.00841 2.07564 A23 2.10351 0.00013 -0.00048 -0.00157 -0.00204 2.10147 A24 2.09563 0.00172 0.00262 0.00783 0.01045 2.10608 A25 2.11671 -0.00160 0.00256 -0.01015 -0.00758 2.10914 A26 2.11303 -0.00122 -0.00438 -0.00742 -0.01181 2.10122 A27 2.05344 0.00282 0.00183 0.01756 0.01938 2.07282 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 -1.06305 0.00120 0.00180 0.01863 0.02030 -1.04275 D4 2.07854 0.00120 0.00180 0.01863 0.02030 2.09884 D5 1.06305 -0.00120 -0.00180 -0.01863 -0.02030 1.04275 D6 -2.07854 -0.00120 -0.00180 -0.01863 -0.02030 -2.09884 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018096 0.000450 NO RMS Force 0.003272 0.000300 NO Maximum Displacement 0.053185 0.001800 NO RMS Displacement 0.016724 0.001200 NO Predicted change in Energy=-1.356851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055416 0.000000 -0.051201 2 6 0 -0.112950 0.000000 1.459827 3 6 0 1.160386 0.000000 2.223100 4 6 0 1.112403 0.000000 3.619131 5 6 0 2.276911 0.000000 4.369251 6 6 0 3.501823 0.000000 3.712720 7 6 0 3.579601 0.000000 2.327804 8 6 0 2.403818 0.000000 1.589107 9 1 0 2.467497 0.000000 0.509432 10 1 0 4.539919 0.000000 1.834463 11 35 0 5.097394 0.000000 4.729520 12 1 0 2.236726 0.000000 5.448258 13 1 0 0.146052 0.000000 4.104544 14 8 0 -1.174554 0.000000 2.043163 15 1 0 -1.073762 0.000000 -0.425058 16 1 0 0.472397 0.880202 -0.419477 17 1 0 0.472397 -0.880202 -0.419477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512122 0.000000 3 C 2.578879 1.484577 0.000000 4 C 3.851641 2.482758 1.396855 0.000000 5 C 4.998014 3.765128 2.419213 1.385193 0.000000 6 C 5.178904 4.259356 2.775121 2.391252 1.389763 7 C 4.344308 3.793193 2.421480 2.784706 2.421674 8 C 2.956085 2.520086 1.395733 2.405982 2.783039 9 H 2.584453 2.749901 2.155272 3.392124 3.864521 10 H 4.967175 4.667926 3.401806 3.864312 3.397993 11 Br 7.028993 6.151307 4.667138 4.136800 2.843399 12 H 5.958017 4.629100 3.400023 2.147047 1.079755 13 H 4.160625 2.657369 2.137452 1.081416 2.147238 14 O 2.374621 1.211315 2.341862 2.777381 4.162127 15 H 1.084803 2.115644 3.464702 4.597258 5.849137 16 H 1.090399 2.156193 2.869024 4.182669 5.192585 17 H 1.090399 2.156193 2.869024 4.182669 5.192585 6 7 8 9 10 6 C 0.000000 7 C 1.387098 0.000000 8 C 2.390680 1.388575 0.000000 9 H 3.366138 2.131491 1.081551 0.000000 10 H 2.146041 1.079628 2.150146 2.459804 0.000000 11 Br 1.892017 2.841115 4.137336 4.972474 2.948243 12 H 2.147688 3.397138 3.862767 4.944215 4.285349 13 H 3.378569 3.866014 3.380079 4.279479 4.945638 14 O 4.965473 4.762668 3.607064 3.951817 5.718282 15 H 6.169051 5.406666 4.018758 3.662484 6.051350 16 H 5.198772 4.239932 2.922251 2.370243 4.732835 17 H 5.198772 4.239932 2.922251 2.370243 4.732835 11 12 13 14 15 11 Br 0.000000 12 H 2.949577 0.000000 13 H 4.990630 2.485254 0.000000 14 O 6.823038 4.819907 2.448120 0.000000 15 H 8.040699 6.742045 4.690974 2.470277 0.000000 16 H 6.976928 6.190148 4.620392 3.090598 1.779156 17 H 6.976928 6.190148 4.620392 3.090598 1.779156 16 17 16 H 0.000000 17 H 1.760405 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.100498 -4.050807 0.000000 2 6 0 0.179501 -3.245751 0.000000 3 6 0 0.091231 -1.763800 0.000000 4 6 0 1.270898 -1.015742 0.000000 5 6 0 1.233170 0.368937 0.000000 6 6 0 0.000000 1.009821 0.000000 7 6 0 -1.187301 0.292634 0.000000 8 6 0 -1.133782 -1.094909 0.000000 9 1 0 -2.061114 -1.651512 0.000000 10 1 0 -2.136449 0.807139 0.000000 11 35 0 -0.060767 2.900862 0.000000 12 1 0 2.146696 0.944561 0.000000 13 1 0 2.216904 -1.539702 0.000000 14 8 0 1.260098 -3.793102 0.000000 15 1 0 -0.834588 -5.102514 0.000000 16 1 0 -1.702360 -3.822822 0.880202 17 1 0 -1.702360 -3.822822 -0.880202 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7009369 0.3735021 0.3399761 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 689.4902343405 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 338 RedAO= T EigKep= 2.23D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/124457/Gau-22351.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000922 Ang= 0.11 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") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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) = -2958.41042700 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -0.001341388 0.000000000 0.001631700 2 6 -0.008817948 0.000000000 -0.000893016 3 6 0.009758590 0.000000000 0.004131502 4 6 0.001664298 0.000000000 -0.001324060 5 6 -0.000413161 0.000000000 -0.003090221 6 6 -0.002000936 0.000000000 -0.001612739 7 6 -0.002478377 0.000000000 0.001394102 8 6 -0.001445001 0.000000000 0.002400785 9 1 0.000217219 0.000000000 -0.000591207 10 1 0.001188470 0.000000000 -0.000145087 11 35 0.000911675 0.000000000 0.000568733 12 1 0.000433866 0.000000000 0.001189819 13 1 -0.000889726 0.000000000 -0.000008066 14 8 0.003399728 0.000000000 -0.002851105 15 1 -0.001009665 0.000000000 -0.001194868 16 1 0.000411179 0.000914223 0.000196865 17 1 0.000411179 -0.000914223 0.000196865 ------------------------------------------------------------------- Cartesian Forces: Max 0.009758590 RMS 0.002265262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007447465 RMS 0.001225087 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.58D-03 DEPred=-1.36D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4853D-01 3.6312D-01 Trust test= 1.17D+00 RLast= 1.21D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.01299 0.02572 0.02731 0.02805 Eigenvalues --- 0.02819 0.02823 0.02835 0.02846 0.02849 Eigenvalues --- 0.02852 0.02856 0.06904 0.07399 0.14847 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16398 0.18710 0.22002 0.22984 0.23329 Eigenvalues --- 0.24471 0.25000 0.25024 0.26316 0.29735 Eigenvalues --- 0.32165 0.32195 0.32456 0.33217 0.33257 Eigenvalues --- 0.33431 0.33817 0.42453 0.50304 0.51012 Eigenvalues --- 0.55959 0.56468 0.56712 0.64086 0.99518 RFO step: Lambda=-2.74936854D-04 EMin= 4.62847982D-03 Quartic linear search produced a step of 0.07442. Iteration 1 RMS(Cart)= 0.00639715 RMS(Int)= 0.00001986 Iteration 2 RMS(Cart)= 0.00002734 RMS(Int)= 0.00001339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001339 ClnCor: largest displacement from symmetrization is 6.14D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85750 -0.00087 -0.00113 -0.00329 -0.00442 2.85308 R2 2.04998 0.00136 -0.00086 0.00393 0.00307 2.05305 R3 2.06056 0.00087 -0.00076 0.00244 0.00168 2.06223 R4 2.06056 0.00087 -0.00076 0.00244 0.00168 2.06223 R5 2.80544 0.00745 0.00349 0.01742 0.02091 2.82636 R6 2.28905 -0.00436 -0.00088 -0.00472 -0.00561 2.28345 R7 2.63967 -0.00226 0.00043 -0.00347 -0.00304 2.63663 R8 2.63755 -0.00247 0.00033 -0.00385 -0.00352 2.63404 R9 2.61764 -0.00168 0.00048 -0.00242 -0.00194 2.61570 R10 2.04358 0.00079 -0.00051 0.00211 0.00160 2.04518 R11 2.62627 -0.00168 0.00090 -0.00226 -0.00135 2.62492 R12 2.04044 0.00117 -0.00092 0.00330 0.00239 2.04283 R13 2.62124 -0.00199 0.00090 -0.00289 -0.00199 2.61924 R14 3.57539 0.00107 -0.00066 0.00616 0.00550 3.58090 R15 2.62403 -0.00123 0.00065 -0.00148 -0.00084 2.62319 R16 2.04020 0.00112 -0.00096 0.00313 0.00217 2.04237 R17 2.04383 0.00060 -0.00050 0.00152 0.00101 2.04485 A1 1.88458 0.00144 -0.00104 0.01019 0.00916 1.89374 A2 1.93469 -0.00086 -0.00071 -0.00636 -0.00710 1.92759 A3 1.93469 -0.00086 -0.00071 -0.00636 -0.00710 1.92759 A4 1.91559 -0.00016 0.00211 0.00068 0.00281 1.91840 A5 1.91559 -0.00016 0.00211 0.00068 0.00281 1.91840 A6 1.87889 0.00057 -0.00162 0.00111 -0.00059 1.87830 A7 2.07274 0.00043 -0.00155 0.00138 -0.00016 2.07257 A8 2.11130 -0.00121 0.00365 -0.00444 -0.00079 2.11052 A9 2.09915 0.00078 -0.00211 0.00306 0.00095 2.10010 A10 2.07644 -0.00153 -0.00107 -0.00648 -0.00755 2.06889 A11 2.13008 0.00102 -0.00020 0.00454 0.00434 2.13442 A12 2.07667 0.00050 0.00127 0.00194 0.00321 2.07988 A13 2.10869 -0.00016 -0.00049 -0.00080 -0.00129 2.10740 A14 2.07065 -0.00034 -0.00154 -0.00306 -0.00461 2.06604 A15 2.10384 0.00050 0.00204 0.00386 0.00590 2.10974 A16 2.07732 -0.00004 -0.00065 -0.00027 -0.00092 2.07641 A17 2.10582 0.00050 0.00090 0.00353 0.00442 2.11025 A18 2.10004 -0.00046 -0.00025 -0.00326 -0.00351 2.09653 A19 2.11891 -0.00003 0.00106 0.00039 0.00145 2.12036 A20 2.08221 0.00001 -0.00056 -0.00020 -0.00076 2.08144 A21 2.08206 0.00002 -0.00050 -0.00019 -0.00068 2.08138 A22 2.07564 0.00000 -0.00063 -0.00003 -0.00066 2.07498 A23 2.10147 -0.00043 -0.00015 -0.00304 -0.00319 2.09828 A24 2.10608 0.00043 0.00078 0.00307 0.00384 2.10993 A25 2.10914 -0.00028 -0.00056 -0.00123 -0.00179 2.10734 A26 2.10122 0.00033 -0.00088 0.00148 0.00060 2.10182 A27 2.07282 -0.00005 0.00144 -0.00025 0.00120 2.07402 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 -1.04275 0.00020 0.00151 0.00346 0.00493 -1.03782 D4 2.09884 0.00020 0.00151 0.00346 0.00493 2.10377 D5 1.04275 -0.00020 -0.00151 -0.00346 -0.00493 1.03782 D6 -2.09884 -0.00020 -0.00151 -0.00346 -0.00493 -2.10377 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007447 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.020708 0.001800 NO RMS Displacement 0.006401 0.001200 NO Predicted change in Energy=-1.446940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065971 0.000000 -0.051286 2 6 0 -0.117750 0.000000 1.457608 3 6 0 1.168080 0.000000 2.221539 4 6 0 1.115088 0.000000 3.615778 5 6 0 2.276975 0.000000 4.368066 6 6 0 3.502191 0.000000 3.713621 7 6 0 3.583888 0.000000 2.329987 8 6 0 2.410122 0.000000 1.588918 9 1 0 2.474938 0.000000 0.508774 10 1 0 4.548204 0.000000 1.841958 11 35 0 5.097982 0.000000 4.735485 12 1 0 2.238991 0.000000 5.448417 13 1 0 0.144009 0.000000 4.093586 14 8 0 -1.175022 0.000000 2.042657 15 1 0 -1.083801 0.000000 -0.431209 16 1 0 0.466360 0.880729 -0.414395 17 1 0 0.466360 -0.880729 -0.414395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509782 0.000000 3 C 2.586235 1.495643 0.000000 4 C 3.852565 2.485475 1.395246 0.000000 5 C 5.002006 3.769015 2.416036 1.384167 0.000000 6 C 5.187129 4.265392 2.770268 2.389107 1.389047 7 C 4.357973 3.803048 2.418242 2.783564 2.421113 8 C 2.970068 2.531281 1.393872 2.405259 2.782336 9 H 2.601900 2.760855 2.154400 3.391557 3.864366 10 H 4.987482 4.681758 3.401371 3.864288 3.397014 11 Br 7.041278 6.160223 4.665197 4.137293 2.844834 12 H 5.963185 4.634736 3.399940 2.149819 1.081018 13 H 4.150187 2.648942 2.133842 1.082264 2.150555 14 O 2.369513 1.208348 2.349920 2.778366 4.162188 15 H 1.086425 2.121529 3.479660 4.605781 5.858998 16 H 1.091288 2.149713 2.866399 4.175982 5.189022 17 H 1.091288 2.149713 2.866399 4.175982 5.189022 6 7 8 9 10 6 C 0.000000 7 C 1.386045 0.000000 8 C 2.388928 1.388131 0.000000 9 H 3.365456 2.132272 1.082087 0.000000 10 H 2.144124 1.080776 2.153003 2.464916 0.000000 11 Br 1.894929 2.842341 4.138294 4.974480 2.945294 12 H 2.145970 3.396079 3.863291 4.945274 4.282407 13 H 3.379609 3.865624 3.377666 4.275991 4.946389 14 O 4.966734 4.767577 3.613743 3.959167 5.726744 15 H 6.181500 5.423239 4.035891 3.680787 6.073448 16 H 5.199276 4.245739 2.926971 2.379561 4.746395 17 H 5.199276 4.245739 2.926971 2.379561 4.746395 11 12 13 14 15 11 Br 0.000000 12 H 2.946541 0.000000 13 H 4.995387 2.494898 0.000000 14 O 6.826559 4.822311 2.438473 0.000000 15 H 8.056623 6.753588 4.688420 2.475548 0.000000 16 H 6.982040 6.187930 4.604507 3.083331 1.782966 17 H 6.982040 6.187930 4.604507 3.083331 1.782966 16 17 16 H 0.000000 17 H 1.761459 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.098364 -4.060258 0.000000 2 6 0 0.177140 -3.252463 0.000000 3 6 0 0.083308 -1.759766 0.000000 4 6 0 1.264792 -1.017603 0.000000 5 6 0 1.231212 0.366156 0.000000 6 6 0 0.000000 1.009249 0.000000 7 6 0 -1.188907 0.296775 0.000000 8 6 0 -1.139363 -1.090472 0.000000 9 1 0 -2.068076 -1.645813 0.000000 10 1 0 -2.135594 0.818178 0.000000 11 35 0 -0.055509 2.903365 0.000000 12 1 0 2.144971 0.943776 0.000000 13 1 0 2.206850 -1.550355 0.000000 14 8 0 1.256362 -3.795956 0.000000 15 1 0 -0.838422 -5.115127 0.000000 16 1 0 -1.698360 -3.825248 0.880729 17 1 0 -1.698360 -3.825248 -0.880729 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7092195 0.3727304 0.3394070 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 689.1770224562 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 338 RedAO= T EigKep= 2.24D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/124457/Gau-22351.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000610 Ang= 0.07 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") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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) = -2958.41059910 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 0.000227301 0.000000000 0.000538613 2 6 -0.002569986 0.000000000 -0.000139091 3 6 0.003423482 0.000000000 0.001206554 4 6 0.000394472 0.000000000 -0.000930736 5 6 0.000165680 0.000000000 -0.001131599 6 6 -0.000773936 0.000000000 -0.000619365 7 6 -0.000982684 0.000000000 0.000922609 8 6 -0.001122392 0.000000000 0.000905377 9 1 0.000191013 0.000000000 -0.000333936 10 1 0.000292855 0.000000000 -0.000166369 11 35 0.000090928 0.000000000 0.000046519 12 1 0.000039511 0.000000000 0.000320110 13 1 -0.000141925 0.000000000 0.000270301 14 8 0.000682557 0.000000000 -0.000143185 15 1 0.000058533 0.000000000 -0.000324992 16 1 0.000012296 0.000417574 -0.000210404 17 1 0.000012296 -0.000417574 -0.000210404 ------------------------------------------------------------------- Cartesian Forces: Max 0.003423482 RMS 0.000752158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001597025 RMS 0.000382372 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.72D-04 DEPred=-1.45D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 8.4853D-01 9.9015D-02 Trust test= 1.19D+00 RLast= 3.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.01300 0.02572 0.02732 0.02805 Eigenvalues --- 0.02819 0.02823 0.02835 0.02846 0.02849 Eigenvalues --- 0.02852 0.02856 0.07147 0.07359 0.14942 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16095 Eigenvalues --- 0.16207 0.18505 0.21366 0.22034 0.23062 Eigenvalues --- 0.24379 0.25000 0.25350 0.26435 0.30319 Eigenvalues --- 0.32195 0.32215 0.32447 0.33218 0.33258 Eigenvalues --- 0.33425 0.33611 0.39070 0.50322 0.51086 Eigenvalues --- 0.56002 0.56467 0.56712 0.59322 0.98724 RFO step: Lambda=-2.14456403D-05 EMin= 4.62847982D-03 Quartic linear search produced a step of 0.24897. Iteration 1 RMS(Cart)= 0.00182307 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 ClnCor: largest displacement from symmetrization is 5.72D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85308 0.00023 -0.00110 0.00147 0.00037 2.85344 R2 2.05305 0.00006 0.00076 -0.00070 0.00006 2.05311 R3 2.06223 0.00042 0.00042 0.00099 0.00141 2.06365 R4 2.06223 0.00042 0.00042 0.00099 0.00141 2.06365 R5 2.82636 0.00160 0.00521 0.00177 0.00698 2.83333 R6 2.28345 -0.00067 -0.00140 0.00000 -0.00140 2.28205 R7 2.63663 -0.00102 -0.00076 -0.00127 -0.00203 2.63460 R8 2.63404 -0.00149 -0.00088 -0.00225 -0.00313 2.63091 R9 2.61570 -0.00072 -0.00048 -0.00081 -0.00129 2.61441 R10 2.04518 0.00025 0.00040 0.00037 0.00077 2.04595 R11 2.62492 -0.00092 -0.00034 -0.00121 -0.00155 2.62337 R12 2.04283 0.00032 0.00059 0.00044 0.00104 2.04386 R13 2.61924 -0.00100 -0.00050 -0.00132 -0.00182 2.61743 R14 3.58090 0.00010 0.00137 -0.00029 0.00108 3.58198 R15 2.62319 -0.00060 -0.00021 -0.00071 -0.00092 2.62227 R16 2.04237 0.00033 0.00054 0.00052 0.00106 2.04343 R17 2.04485 0.00034 0.00025 0.00083 0.00108 2.04593 A1 1.89374 0.00040 0.00228 0.00088 0.00317 1.89691 A2 1.92759 0.00004 -0.00177 0.00151 -0.00026 1.92732 A3 1.92759 0.00004 -0.00177 0.00151 -0.00026 1.92732 A4 1.91840 -0.00028 0.00070 -0.00228 -0.00158 1.91682 A5 1.91840 -0.00028 0.00070 -0.00228 -0.00158 1.91682 A6 1.87830 0.00006 -0.00015 0.00060 0.00044 1.87874 A7 2.07257 -0.00066 -0.00004 -0.00364 -0.00368 2.06890 A8 2.11052 0.00056 -0.00020 0.00366 0.00347 2.11398 A9 2.10010 0.00010 0.00024 -0.00003 0.00021 2.10030 A10 2.06889 -0.00030 -0.00188 -0.00034 -0.00222 2.06667 A11 2.13442 -0.00007 0.00108 -0.00102 0.00006 2.13449 A12 2.07988 0.00038 0.00080 0.00135 0.00215 2.08203 A13 2.10740 -0.00016 -0.00032 -0.00065 -0.00097 2.10643 A14 2.06604 0.00026 -0.00115 0.00197 0.00083 2.06687 A15 2.10974 -0.00010 0.00147 -0.00132 0.00014 2.10988 A16 2.07641 -0.00005 -0.00023 -0.00015 -0.00038 2.07602 A17 2.11025 0.00007 0.00110 -0.00005 0.00105 2.11130 A18 2.09653 -0.00002 -0.00087 0.00020 -0.00067 2.09586 A19 2.12036 -0.00002 0.00036 0.00006 0.00042 2.12078 A20 2.08144 0.00001 -0.00019 -0.00004 -0.00022 2.08122 A21 2.08138 0.00001 -0.00017 -0.00003 -0.00020 2.08118 A22 2.07498 0.00009 -0.00016 0.00043 0.00027 2.07525 A23 2.09828 -0.00003 -0.00079 0.00026 -0.00053 2.09775 A24 2.10993 -0.00005 0.00096 -0.00070 0.00026 2.11019 A25 2.10734 -0.00023 -0.00045 -0.00104 -0.00149 2.10585 A26 2.10182 0.00029 0.00015 0.00159 0.00174 2.10356 A27 2.07402 -0.00007 0.00030 -0.00055 -0.00025 2.07377 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 -1.03782 -0.00006 0.00123 -0.00133 -0.00011 -1.03793 D4 2.10377 -0.00006 0.00123 -0.00133 -0.00011 2.10367 D5 1.03782 0.00006 -0.00123 0.00133 0.00011 1.03793 D6 -2.10377 0.00006 -0.00123 0.00133 0.00011 -2.10367 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001597 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.008720 0.001800 NO RMS Displacement 0.001824 0.001200 NO Predicted change in Energy=-1.755621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065479 0.000000 -0.050409 2 6 0 -0.120620 0.000000 1.458560 3 6 0 1.169495 0.000000 2.222502 4 6 0 1.115483 0.000000 3.615626 5 6 0 2.276953 0.000000 4.367302 6 6 0 3.501059 0.000000 3.712522 7 6 0 3.582465 0.000000 2.329833 8 6 0 2.409185 0.000000 1.588909 9 1 0 2.474409 0.000000 0.508217 10 1 0 4.547458 0.000000 1.841897 11 35 0 5.097707 0.000000 4.734112 12 1 0 2.240313 0.000000 5.448248 13 1 0 0.144070 0.000000 4.093677 14 8 0 -1.176517 0.000000 2.044566 15 1 0 -1.081276 0.000000 -0.435823 16 1 0 0.467969 0.881474 -0.412314 17 1 0 0.467969 -0.881474 -0.412314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509977 0.000000 3 C 2.586752 1.499334 0.000000 4 C 3.851557 2.486138 1.394171 0.000000 5 C 5.000317 3.769501 2.413842 1.383485 0.000000 6 C 5.184577 4.265782 2.767010 2.387543 1.388226 7 C 4.355807 3.804202 2.415356 2.781954 2.419844 8 C 2.968388 2.533161 1.392218 2.404423 2.781538 9 H 2.600595 2.763572 2.154431 3.391559 3.864134 10 H 4.985981 4.683791 3.399337 3.863233 3.396007 11 Br 7.039185 6.161182 4.662513 4.136317 2.844503 12 H 5.962542 4.635904 3.398836 2.150289 1.081566 13 H 4.149381 2.648377 2.133727 1.082670 2.150363 14 O 2.371355 1.207610 2.352751 2.778758 4.161919 15 H 1.086457 2.124041 3.483198 4.608687 5.860693 16 H 1.092034 2.150257 2.865553 4.173797 5.185958 17 H 1.092034 2.150257 2.865553 4.173797 5.185958 6 7 8 9 10 6 C 0.000000 7 C 1.385084 0.000000 8 C 2.387869 1.387644 0.000000 9 H 3.364756 2.132153 1.082659 0.000000 10 H 2.143406 1.081338 2.153187 2.465002 0.000000 11 Br 1.895503 2.841921 4.137687 4.973920 2.944093 12 H 2.145279 3.394979 3.863032 4.945575 4.281201 13 H 3.378557 3.864415 3.377070 4.276214 4.945739 14 O 4.966064 4.767525 3.614538 3.961014 5.727562 15 H 6.181146 5.422116 4.035202 3.678873 6.072121 16 H 5.195277 4.242223 2.924075 2.377010 4.743490 17 H 5.195277 4.242223 2.924075 2.377010 4.743490 11 12 13 14 15 11 Br 0.000000 12 H 2.945282 0.000000 13 H 4.994864 2.495816 0.000000 14 O 6.826386 4.822840 2.437788 0.000000 15 H 8.056554 6.756867 4.692318 2.482217 0.000000 16 H 6.978336 6.185822 4.602810 3.085059 1.782613 17 H 6.978336 6.185822 4.602810 3.085059 1.782613 16 17 16 H 0.000000 17 H 1.762948 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.098887 -4.058576 0.000000 2 6 0 0.178772 -3.253827 0.000000 3 6 0 0.082899 -1.757561 0.000000 4 6 0 1.264220 -1.017158 0.000000 5 6 0 1.230706 0.365920 0.000000 6 6 0 0.000000 1.008208 0.000000 7 6 0 -1.188136 0.296317 0.000000 8 6 0 -1.139085 -1.090460 0.000000 9 1 0 -2.068618 -1.645545 0.000000 10 1 0 -2.135000 0.818563 0.000000 11 35 0 -0.055754 2.902890 0.000000 12 1 0 2.144341 0.944762 0.000000 13 1 0 2.206535 -1.550279 0.000000 14 8 0 1.257877 -3.795910 0.000000 15 1 0 -0.844884 -5.114923 0.000000 16 1 0 -1.698459 -3.821818 0.881474 17 1 0 -1.698459 -3.821818 -0.881474 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7085796 0.3728553 0.3395064 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 689.2529038110 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 338 RedAO= T EigKep= 2.24D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/124457/Gau-22351.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000022 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") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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) = -2958.41061759 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 0.000297365 0.000000000 0.000131021 2 6 -0.000223291 0.000000000 0.000090414 3 6 0.000262919 0.000000000 0.000025809 4 6 -0.000150020 0.000000000 -0.000267336 5 6 0.000140941 0.000000000 0.000026207 6 6 -0.000001723 0.000000000 -0.000083031 7 6 0.000080707 0.000000000 0.000235282 8 6 -0.000337493 0.000000000 -0.000058781 9 1 0.000085197 0.000000000 0.000088902 10 1 -0.000055436 0.000000000 -0.000043316 11 35 -0.000005298 0.000000000 -0.000015438 12 1 -0.000040930 0.000000000 -0.000046832 13 1 0.000081656 0.000000000 0.000095553 14 8 0.000189628 0.000000000 -0.000082790 15 1 -0.000044834 0.000000000 -0.000092568 16 1 -0.000139694 -0.000020332 -0.000001548 17 1 -0.000139694 0.000020332 -0.000001548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337493 RMS 0.000114392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209470 RMS 0.000060674 Search for a local minimum. Step number 5 out of a maximum of 88 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 5 DE= -1.85D-05 DEPred=-1.76D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 8.4853D-01 3.5727D-02 Trust test= 1.05D+00 RLast= 1.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00463 0.01298 0.02572 0.02732 0.02805 Eigenvalues --- 0.02819 0.02823 0.02835 0.02846 0.02849 Eigenvalues --- 0.02852 0.02856 0.07155 0.07341 0.14983 Eigenvalues --- 0.15467 0.16000 0.16000 0.16003 0.16021 Eigenvalues --- 0.16098 0.18427 0.20758 0.22033 0.23007 Eigenvalues --- 0.24338 0.25000 0.25402 0.26887 0.30337 Eigenvalues --- 0.32195 0.32432 0.32742 0.33216 0.33247 Eigenvalues --- 0.33529 0.33873 0.38504 0.50310 0.51178 Eigenvalues --- 0.55275 0.56024 0.56714 0.58634 0.98682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.48993883D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05195 -0.05195 Iteration 1 RMS(Cart)= 0.00053887 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 2.24D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85344 -0.00002 0.00002 -0.00008 -0.00006 2.85338 R2 2.05311 0.00007 0.00000 0.00024 0.00024 2.05335 R3 2.06365 -0.00008 0.00007 -0.00029 -0.00022 2.06343 R4 2.06365 -0.00008 0.00007 -0.00029 -0.00022 2.06343 R5 2.83333 0.00002 0.00036 -0.00016 0.00020 2.83353 R6 2.28205 -0.00021 -0.00007 -0.00018 -0.00026 2.28180 R7 2.63460 -0.00013 -0.00011 -0.00020 -0.00030 2.63430 R8 2.63091 -0.00020 -0.00016 -0.00029 -0.00045 2.63045 R9 2.61441 0.00004 -0.00007 0.00011 0.00004 2.61445 R10 2.04595 -0.00003 0.00004 -0.00010 -0.00006 2.04589 R11 2.62337 -0.00009 -0.00008 -0.00012 -0.00020 2.62317 R12 2.04386 -0.00004 0.00005 -0.00016 -0.00010 2.04376 R13 2.61743 -0.00015 -0.00009 -0.00023 -0.00033 2.61710 R14 3.58198 -0.00001 0.00006 -0.00010 -0.00004 3.58194 R15 2.62227 0.00009 -0.00005 0.00018 0.00013 2.62240 R16 2.04343 -0.00003 0.00006 -0.00012 -0.00007 2.04336 R17 2.04593 -0.00009 0.00006 -0.00029 -0.00023 2.04569 A1 1.89691 0.00007 0.00016 0.00013 0.00029 1.89720 A2 1.92732 0.00004 -0.00001 0.00035 0.00034 1.92766 A3 1.92732 0.00004 -0.00001 0.00035 0.00034 1.92766 A4 1.91682 -0.00009 -0.00008 -0.00079 -0.00087 1.91595 A5 1.91682 -0.00009 -0.00008 -0.00079 -0.00087 1.91595 A6 1.87874 0.00004 0.00002 0.00073 0.00075 1.87949 A7 2.06890 0.00003 -0.00019 0.00025 0.00006 2.06896 A8 2.11398 0.00000 0.00018 -0.00012 0.00006 2.11404 A9 2.10030 -0.00003 0.00001 -0.00014 -0.00012 2.10018 A10 2.06667 -0.00007 -0.00012 -0.00023 -0.00035 2.06633 A11 2.13449 0.00008 0.00000 0.00036 0.00037 2.13485 A12 2.08203 -0.00001 0.00011 -0.00013 -0.00002 2.08201 A13 2.10643 0.00002 -0.00005 0.00009 0.00004 2.10648 A14 2.06687 0.00011 0.00004 0.00072 0.00076 2.06763 A15 2.10988 -0.00013 0.00001 -0.00081 -0.00080 2.10908 A16 2.07602 0.00002 -0.00002 0.00010 0.00008 2.07610 A17 2.11130 -0.00006 0.00005 -0.00041 -0.00035 2.11095 A18 2.09586 0.00004 -0.00003 0.00031 0.00027 2.09613 A19 2.12078 -0.00006 0.00002 -0.00027 -0.00024 2.12054 A20 2.08122 0.00003 -0.00001 0.00013 0.00012 2.08134 A21 2.08118 0.00003 -0.00001 0.00014 0.00013 2.08131 A22 2.07525 0.00004 0.00001 0.00018 0.00020 2.07545 A23 2.09775 0.00004 -0.00003 0.00029 0.00027 2.09802 A24 2.11019 -0.00008 0.00001 -0.00048 -0.00046 2.10972 A25 2.10585 0.00000 -0.00008 0.00002 -0.00006 2.10580 A26 2.10356 0.00010 0.00009 0.00059 0.00068 2.10424 A27 2.07377 -0.00010 -0.00001 -0.00061 -0.00063 2.07315 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 -1.03793 -0.00005 -0.00001 -0.00068 -0.00068 -1.03861 D4 2.10367 -0.00005 -0.00001 -0.00068 -0.00068 2.10299 D5 1.03793 0.00005 0.00001 0.00068 0.00068 1.03861 D6 -2.10367 0.00005 0.00001 0.00068 0.00068 -2.10299 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.002237 0.001800 NO RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-6.005998D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065739 0.000000 -0.050421 2 6 0 -0.120489 0.000000 1.458531 3 6 0 1.169866 0.000000 2.222275 4 6 0 1.115647 0.000000 3.615232 5 6 0 2.276990 0.000000 4.367147 6 6 0 3.501181 0.000000 3.712753 7 6 0 3.582621 0.000000 2.330239 8 6 0 2.409451 0.000000 1.589008 9 1 0 2.475593 0.000000 0.508495 10 1 0 4.547467 0.000000 1.842093 11 35 0 5.097652 0.000000 4.734580 12 1 0 2.239761 0.000000 5.448017 13 1 0 0.144555 0.000000 4.093857 14 8 0 -1.176081 0.000000 2.044807 15 1 0 -1.081644 0.000000 -0.435913 16 1 0 0.466906 0.881623 -0.412796 17 1 0 0.466906 -0.881623 -0.412796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509944 0.000000 3 C 2.586864 1.499441 0.000000 4 C 3.851322 2.485839 1.394011 0.000000 5 C 5.000328 3.769344 2.413751 1.383507 0.000000 6 C 5.185016 4.265913 2.767048 2.387527 1.388120 7 C 4.356382 3.804327 2.415169 2.781576 2.419435 8 C 2.968887 2.533303 1.391977 2.404062 2.781295 9 H 2.602067 2.764455 2.154522 3.391351 3.863759 10 H 4.986308 4.683688 3.398930 3.862824 3.395727 11 Br 7.039662 6.161290 4.662529 4.136339 2.844493 12 H 5.962227 4.635384 3.398542 2.150055 1.081512 13 H 4.149610 2.648621 2.134029 1.082636 2.149875 14 O 2.371253 1.207474 2.352650 2.778175 4.161365 15 H 1.086585 2.124320 3.483570 4.608672 5.860870 16 H 1.091918 2.150385 2.866184 4.174102 5.186667 17 H 1.091918 2.150385 2.866184 4.174102 5.186667 6 7 8 9 10 6 C 0.000000 7 C 1.384911 0.000000 8 C 2.387921 1.387714 0.000000 9 H 3.364387 2.131727 1.082535 0.000000 10 H 2.143381 1.081302 2.152943 2.463969 0.000000 11 Br 1.895481 2.841861 4.137759 4.973428 2.944349 12 H 2.145303 3.394675 3.862739 4.945149 4.281144 13 H 3.378192 3.864019 3.376984 4.276512 4.945308 14 O 4.965766 4.767255 3.614387 3.961688 5.727136 15 H 6.181724 5.422818 4.035845 3.680467 6.072577 16 H 5.196560 4.243722 2.925399 2.379256 4.744761 17 H 5.196560 4.243722 2.925399 2.379256 4.744761 11 12 13 14 15 11 Br 0.000000 12 H 2.945595 0.000000 13 H 4.994366 2.494722 0.000000 14 O 6.826024 4.821807 2.437763 0.000000 15 H 8.057151 6.756654 4.692801 2.482517 0.000000 16 H 6.979724 6.186227 4.603378 3.084879 1.782077 17 H 6.979724 6.186227 4.603378 3.084879 1.782077 16 17 16 H 0.000000 17 H 1.763247 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.098812 -4.058960 0.000000 2 6 0 0.178601 -3.253884 0.000000 3 6 0 0.082414 -1.757532 0.000000 4 6 0 1.263703 -1.017381 0.000000 5 6 0 1.230443 0.365726 0.000000 6 6 0 0.000000 1.008289 0.000000 7 6 0 -1.188002 0.296510 0.000000 8 6 0 -1.139251 -1.090348 0.000000 9 1 0 -2.069145 -1.644585 0.000000 10 1 0 -2.134962 0.818505 0.000000 11 35 0 -0.055480 2.902958 0.000000 12 1 0 2.144341 0.944051 0.000000 13 1 0 2.206318 -1.549902 0.000000 14 8 0 1.257764 -3.795549 0.000000 15 1 0 -0.844802 -5.115438 0.000000 16 1 0 -1.698324 -3.823137 0.881623 17 1 0 -1.698324 -3.823137 -0.881623 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7093621 0.3728424 0.3395025 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 689.2650455775 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 338 RedAO= T EigKep= 2.24D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/124457/Gau-22351.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000026 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") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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) = -2958.41061827 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 0.000069297 0.000000000 0.000032990 2 6 -0.000035566 0.000000000 0.000004112 3 6 0.000019189 0.000000000 -0.000034963 4 6 -0.000062294 0.000000000 -0.000042445 5 6 0.000043721 0.000000000 0.000044491 6 6 0.000040103 0.000000000 -0.000019516 7 6 0.000074865 0.000000000 0.000067780 8 6 -0.000108847 0.000000000 -0.000031668 9 1 0.000008686 0.000000000 -0.000010124 10 1 -0.000015551 0.000000000 -0.000026600 11 35 0.000001535 0.000000000 -0.000010827 12 1 -0.000013013 0.000000000 -0.000006986 13 1 0.000030159 0.000000000 0.000028069 14 8 0.000006773 0.000000000 0.000000943 15 1 -0.000011365 0.000000000 -0.000001734 16 1 -0.000023847 0.000001472 0.000003239 17 1 -0.000023847 -0.000001472 0.000003239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108847 RMS 0.000030640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078472 RMS 0.000018148 Search for a local minimum. Step number 6 out of a maximum of 88 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 5 6 DE= -6.84D-07 DEPred=-6.01D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.84D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00463 0.01298 0.02572 0.02732 0.02805 Eigenvalues --- 0.02819 0.02823 0.02835 0.02846 0.02849 Eigenvalues --- 0.02852 0.02856 0.06685 0.07340 0.13142 Eigenvalues --- 0.15211 0.16000 0.16001 0.16014 0.16015 Eigenvalues --- 0.16254 0.18407 0.20770 0.22037 0.22978 Eigenvalues --- 0.24060 0.25000 0.26056 0.27735 0.30440 Eigenvalues --- 0.32195 0.32483 0.32797 0.33217 0.33266 Eigenvalues --- 0.33598 0.34651 0.39441 0.50286 0.51243 Eigenvalues --- 0.53616 0.56130 0.56722 0.61851 0.99041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.02646009D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15131 -0.15381 0.00251 Iteration 1 RMS(Cart)= 0.00023533 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.36D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85338 -0.00002 -0.00001 -0.00008 -0.00009 2.85329 R2 2.05335 0.00001 0.00004 0.00002 0.00006 2.05341 R3 2.06343 -0.00001 -0.00004 0.00000 -0.00003 2.06339 R4 2.06343 -0.00001 -0.00004 0.00000 -0.00003 2.06339 R5 2.83353 -0.00001 0.00001 -0.00004 -0.00003 2.83350 R6 2.28180 -0.00001 -0.00004 0.00000 -0.00003 2.28176 R7 2.63430 0.00001 -0.00004 0.00003 -0.00001 2.63429 R8 2.63045 -0.00003 -0.00006 -0.00005 -0.00011 2.63035 R9 2.61445 0.00005 0.00001 0.00009 0.00010 2.61455 R10 2.04589 -0.00001 -0.00001 -0.00002 -0.00004 2.04585 R11 2.62317 0.00003 -0.00003 0.00006 0.00003 2.62320 R12 2.04376 0.00000 -0.00002 0.00001 -0.00001 2.04375 R13 2.61710 -0.00001 -0.00004 -0.00001 -0.00005 2.61705 R14 3.58194 -0.00001 -0.00001 -0.00002 -0.00002 3.58192 R15 2.62240 0.00008 0.00002 0.00013 0.00015 2.62255 R16 2.04336 0.00000 -0.00001 0.00001 -0.00001 2.04336 R17 2.04569 0.00001 -0.00004 0.00006 0.00002 2.04572 A1 1.89720 0.00000 0.00004 -0.00002 0.00002 1.89722 A2 1.92766 0.00000 0.00005 0.00001 0.00006 1.92772 A3 1.92766 0.00000 0.00005 0.00001 0.00006 1.92772 A4 1.91595 -0.00001 -0.00013 -0.00005 -0.00018 1.91577 A5 1.91595 -0.00001 -0.00013 -0.00005 -0.00018 1.91577 A6 1.87949 0.00001 0.00011 0.00010 0.00022 1.87971 A7 2.06896 -0.00006 0.00002 -0.00027 -0.00025 2.06871 A8 2.11404 0.00003 0.00000 0.00010 0.00010 2.11415 A9 2.10018 0.00003 -0.00002 0.00017 0.00015 2.10033 A10 2.06633 0.00003 -0.00005 0.00018 0.00013 2.06646 A11 2.13485 -0.00003 0.00006 -0.00015 -0.00009 2.13476 A12 2.08201 -0.00001 -0.00001 -0.00003 -0.00004 2.08197 A13 2.10648 0.00000 0.00001 0.00001 0.00001 2.10649 A14 2.06763 0.00003 0.00011 0.00018 0.00029 2.06792 A15 2.10908 -0.00004 -0.00012 -0.00019 -0.00031 2.10877 A16 2.07610 0.00001 0.00001 0.00003 0.00005 2.07615 A17 2.11095 -0.00002 -0.00006 -0.00014 -0.00020 2.11075 A18 2.09613 0.00002 0.00004 0.00011 0.00015 2.09628 A19 2.12054 -0.00002 -0.00004 -0.00006 -0.00010 2.12044 A20 2.08134 0.00001 0.00002 0.00003 0.00004 2.08138 A21 2.08131 0.00001 0.00002 0.00003 0.00005 2.08136 A22 2.07545 0.00001 0.00003 0.00002 0.00005 2.07549 A23 2.09802 0.00002 0.00004 0.00013 0.00018 2.09819 A24 2.10972 -0.00003 -0.00007 -0.00015 -0.00022 2.10950 A25 2.10580 0.00001 0.00000 0.00004 0.00003 2.10583 A26 2.10424 0.00001 0.00010 0.00003 0.00012 2.10436 A27 2.07315 -0.00002 -0.00009 -0.00006 -0.00016 2.07299 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 -1.03861 -0.00001 -0.00010 -0.00007 -0.00017 -1.03878 D4 2.10299 -0.00001 -0.00010 -0.00007 -0.00017 2.10281 D5 1.03861 0.00001 0.00010 0.00007 0.00017 1.03878 D6 -2.10299 0.00001 0.00010 0.00007 0.00017 -2.10281 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000805 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-5.613003D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4994 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2075 -DE/DX = 0.0 ! ! R7 R(3,4) 1.394 -DE/DX = 0.0 ! ! R8 R(3,8) 1.392 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3835 -DE/DX = 0.0001 ! ! R10 R(4,13) 1.0826 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3881 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0815 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3849 -DE/DX = 0.0 ! ! R14 R(6,11) 1.8955 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3877 -DE/DX = 0.0001 ! ! R16 R(7,10) 1.0813 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0825 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.7016 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.4469 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.4469 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.7756 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.7756 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.6869 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5427 -DE/DX = -0.0001 ! ! A8 A(1,2,14) 121.1258 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.3314 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.3917 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.3181 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.2902 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6922 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.4665 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.8414 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.952 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.9485 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0995 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.498 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.2517 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.2502 -DE/DX = 0.0 ! ! A22 A(6,7,8) 118.9143 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.2075 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.8782 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.6534 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.5641 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.7826 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.5078 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.4922 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.5078 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.4922 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065739 0.000000 -0.050421 2 6 0 -0.120489 0.000000 1.458531 3 6 0 1.169866 0.000000 2.222275 4 6 0 1.115647 0.000000 3.615232 5 6 0 2.276990 0.000000 4.367147 6 6 0 3.501181 0.000000 3.712753 7 6 0 3.582621 0.000000 2.330239 8 6 0 2.409451 0.000000 1.589008 9 1 0 2.475593 0.000000 0.508495 10 1 0 4.547467 0.000000 1.842093 11 35 0 5.097652 0.000000 4.734580 12 1 0 2.239761 0.000000 5.448017 13 1 0 0.144555 0.000000 4.093857 14 8 0 -1.176081 0.000000 2.044807 15 1 0 -1.081644 0.000000 -0.435913 16 1 0 0.466906 0.881623 -0.412796 17 1 0 0.466906 -0.881623 -0.412796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509944 0.000000 3 C 2.586864 1.499441 0.000000 4 C 3.851322 2.485839 1.394011 0.000000 5 C 5.000328 3.769344 2.413751 1.383507 0.000000 6 C 5.185016 4.265913 2.767048 2.387527 1.388120 7 C 4.356382 3.804327 2.415169 2.781576 2.419435 8 C 2.968887 2.533303 1.391977 2.404062 2.781295 9 H 2.602067 2.764455 2.154522 3.391351 3.863759 10 H 4.986308 4.683688 3.398930 3.862824 3.395727 11 Br 7.039662 6.161290 4.662529 4.136339 2.844493 12 H 5.962227 4.635384 3.398542 2.150055 1.081512 13 H 4.149610 2.648621 2.134029 1.082636 2.149875 14 O 2.371253 1.207474 2.352650 2.778175 4.161365 15 H 1.086585 2.124320 3.483570 4.608672 5.860870 16 H 1.091918 2.150385 2.866184 4.174102 5.186667 17 H 1.091918 2.150385 2.866184 4.174102 5.186667 6 7 8 9 10 6 C 0.000000 7 C 1.384911 0.000000 8 C 2.387921 1.387714 0.000000 9 H 3.364387 2.131727 1.082535 0.000000 10 H 2.143381 1.081302 2.152943 2.463969 0.000000 11 Br 1.895481 2.841861 4.137759 4.973428 2.944349 12 H 2.145303 3.394675 3.862739 4.945149 4.281144 13 H 3.378192 3.864019 3.376984 4.276512 4.945308 14 O 4.965766 4.767255 3.614387 3.961688 5.727136 15 H 6.181724 5.422818 4.035845 3.680467 6.072577 16 H 5.196560 4.243722 2.925399 2.379256 4.744761 17 H 5.196560 4.243722 2.925399 2.379256 4.744761 11 12 13 14 15 11 Br 0.000000 12 H 2.945595 0.000000 13 H 4.994366 2.494722 0.000000 14 O 6.826024 4.821807 2.437763 0.000000 15 H 8.057151 6.756654 4.692801 2.482517 0.000000 16 H 6.979724 6.186227 4.603378 3.084879 1.782077 17 H 6.979724 6.186227 4.603378 3.084879 1.782077 16 17 16 H 0.000000 17 H 1.763247 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.098812 -4.058960 0.000000 2 6 0 0.178601 -3.253884 0.000000 3 6 0 0.082414 -1.757532 0.000000 4 6 0 1.263703 -1.017381 0.000000 5 6 0 1.230443 0.365726 0.000000 6 6 0 0.000000 1.008289 0.000000 7 6 0 -1.188002 0.296510 0.000000 8 6 0 -1.139251 -1.090348 0.000000 9 1 0 -2.069145 -1.644585 0.000000 10 1 0 -2.134962 0.818505 0.000000 11 35 0 -0.055480 2.902958 0.000000 12 1 0 2.144341 0.944051 0.000000 13 1 0 2.206318 -1.549902 0.000000 14 8 0 1.257764 -3.795549 0.000000 15 1 0 -0.844802 -5.115438 0.000000 16 1 0 -1.698324 -3.823137 0.881623 17 1 0 -1.698324 -3.823137 -0.881623 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7093621 0.3728424 0.3395025 ********************************************************************** 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") (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') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (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 -- -485.33490 -63.32793 -57.15485 -57.15227 -57.15219 Alpha occ. eigenvalues -- -19.62409 -10.64199 -10.62070 -10.57373 -10.57069 Alpha occ. eigenvalues -- -10.56892 -10.56830 -10.56613 -10.54871 -9.02269 Alpha occ. eigenvalues -- -6.85035 -6.84041 -6.84018 -2.88160 -2.87806 Alpha occ. eigenvalues -- -2.87781 -2.86900 -2.86899 -1.18163 -1.00257 Alpha occ. eigenvalues -- -0.92419 -0.87740 -0.86266 -0.82737 -0.72308 Alpha occ. eigenvalues -- -0.71578 -0.65375 -0.59442 -0.56524 -0.54535 Alpha occ. eigenvalues -- -0.53170 -0.53137 -0.51862 -0.50965 -0.47830 Alpha occ. eigenvalues -- -0.46807 -0.44316 -0.43594 -0.43179 -0.38789 Alpha occ. eigenvalues -- -0.36072 -0.33756 -0.33597 -0.31092 Alpha virt. eigenvalues -- -0.04058 -0.00576 -0.00028 0.01364 0.01738 Alpha virt. eigenvalues -- 0.02571 0.03908 0.04154 0.04478 0.04749 Alpha virt. eigenvalues -- 0.04952 0.06309 0.06895 0.07308 0.07855 Alpha virt. eigenvalues -- 0.08107 0.09002 0.09328 0.10226 0.11472 Alpha virt. eigenvalues -- 0.11901 0.12708 0.13860 0.14315 0.14405 Alpha virt. eigenvalues -- 0.15044 0.15865 0.16136 0.17135 0.18040 Alpha virt. eigenvalues -- 0.18446 0.19465 0.19559 0.19721 0.20768 Alpha virt. eigenvalues -- 0.21924 0.22120 0.22638 0.22739 0.23160 Alpha virt. eigenvalues -- 0.23833 0.24750 0.25098 0.25701 0.26430 Alpha virt. eigenvalues -- 0.28023 0.28319 0.29117 0.30040 0.30995 Alpha virt. eigenvalues -- 0.31481 0.32206 0.33421 0.35063 0.35299 Alpha virt. eigenvalues -- 0.36577 0.38269 0.38967 0.39500 0.41946 Alpha virt. eigenvalues -- 0.42274 0.43889 0.44345 0.45335 0.47581 Alpha virt. eigenvalues -- 0.49263 0.49745 0.52054 0.52157 0.53560 Alpha virt. eigenvalues -- 0.53769 0.54560 0.55044 0.56266 0.57418 Alpha virt. eigenvalues -- 0.58582 0.58899 0.60489 0.60912 0.62206 Alpha virt. eigenvalues -- 0.63186 0.64548 0.65092 0.65681 0.65905 Alpha virt. eigenvalues -- 0.67103 0.68616 0.69526 0.70651 0.71390 Alpha virt. eigenvalues -- 0.71904 0.72029 0.74207 0.75446 0.76212 Alpha virt. eigenvalues -- 0.78848 0.78849 0.79666 0.81849 0.81888 Alpha virt. eigenvalues -- 0.82605 0.83904 0.84937 0.85868 0.87173 Alpha virt. eigenvalues -- 0.87722 0.88803 0.88997 0.91992 0.93751 Alpha virt. eigenvalues -- 0.94106 0.99451 1.01355 1.02360 1.04258 Alpha virt. eigenvalues -- 1.05523 1.08116 1.08518 1.12115 1.13788 Alpha virt. eigenvalues -- 1.15456 1.17484 1.17776 1.18689 1.19633 Alpha virt. eigenvalues -- 1.19637 1.22449 1.23905 1.27445 1.27896 Alpha virt. eigenvalues -- 1.30725 1.32999 1.33305 1.33306 1.34730 Alpha virt. eigenvalues -- 1.36672 1.37000 1.37430 1.39584 1.44159 Alpha virt. eigenvalues -- 1.48733 1.49850 1.51349 1.55095 1.55754 Alpha virt. eigenvalues -- 1.59398 1.62380 1.62471 1.68339 1.72053 Alpha virt. eigenvalues -- 1.73749 1.74791 1.75933 1.79018 1.79965 Alpha virt. eigenvalues -- 1.81799 1.84991 1.86900 1.88485 1.92497 Alpha virt. eigenvalues -- 1.93233 1.97351 1.99978 2.00347 2.02313 Alpha virt. eigenvalues -- 2.04134 2.05381 2.13616 2.14273 2.18598 Alpha virt. eigenvalues -- 2.22508 2.25529 2.27338 2.30050 2.30961 Alpha virt. eigenvalues -- 2.36967 2.38786 2.39630 2.41080 2.46260 Alpha virt. eigenvalues -- 2.51917 2.54466 2.60393 2.63765 2.65560 Alpha virt. eigenvalues -- 2.68272 2.69805 2.74702 2.75945 2.76803 Alpha virt. eigenvalues -- 2.78853 2.80327 2.84969 2.85621 2.89381 Alpha virt. eigenvalues -- 2.91934 2.92791 2.97632 2.98362 3.03182 Alpha virt. eigenvalues -- 3.06752 3.08015 3.10615 3.12672 3.15813 Alpha virt. eigenvalues -- 3.16142 3.19736 3.20807 3.23598 3.26744 Alpha virt. eigenvalues -- 3.30715 3.30815 3.33985 3.34608 3.35626 Alpha virt. eigenvalues -- 3.36997 3.38261 3.41049 3.43055 3.46549 Alpha virt. eigenvalues -- 3.47391 3.47582 3.48671 3.54766 3.56376 Alpha virt. eigenvalues -- 3.56422 3.57462 3.58298 3.58625 3.60297 Alpha virt. eigenvalues -- 3.62340 3.62441 3.66711 3.67413 3.69011 Alpha virt. eigenvalues -- 3.73405 3.75441 3.78453 3.82976 3.85345 Alpha virt. eigenvalues -- 3.88976 3.90477 3.92735 3.95990 3.98318 Alpha virt. eigenvalues -- 4.04625 4.07354 4.11699 4.15404 4.20438 Alpha virt. eigenvalues -- 4.31523 4.38021 4.48669 4.50777 4.65150 Alpha virt. eigenvalues -- 4.80783 4.89117 5.18870 5.26871 5.51470 Alpha virt. eigenvalues -- 6.15219 6.32932 6.37834 6.38047 6.54302 Alpha virt. eigenvalues -- 6.55855 6.82333 6.87950 7.04548 7.11633 Alpha virt. eigenvalues -- 7.23097 7.28196 7.64510 7.77306 7.93565 Alpha virt. eigenvalues -- 23.71125 24.01767 24.06939 24.08298 24.14671 Alpha virt. eigenvalues -- 24.18846 24.22644 24.26393 48.52372 50.16089 Alpha virt. eigenvalues -- 290.79725 290.93653 291.135971021.12706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.948403 -0.675858 0.386726 -0.194365 -0.083315 0.044513 2 C -0.675858 7.697852 -2.181400 -0.459260 0.628571 -0.372313 3 C 0.386726 -2.181400 9.139707 0.020450 -0.507442 -1.043331 4 C -0.194365 -0.459260 0.020450 9.075887 -1.162051 0.144360 5 C -0.083315 0.628571 -0.507442 -1.162051 9.040354 -0.176341 6 C 0.044513 -0.372313 -1.043331 0.144360 -0.176341 7.189937 7 C -0.176402 1.108571 -0.389110 -0.414611 -1.283372 -0.719849 8 C 0.187704 -0.254251 -0.115778 -1.906360 -0.449580 0.734982 9 H -0.003559 0.013660 0.013452 0.013763 0.002889 -0.006192 10 H 0.001461 -0.006974 0.013852 0.009808 -0.023858 -0.012142 11 Br 0.000100 0.000815 0.089142 0.025315 0.259555 -0.574781 12 H 0.000469 -0.001563 0.007805 0.006828 0.371230 -0.020368 13 H 0.001261 -0.001719 -0.009146 0.383138 -0.029162 0.006353 14 O -0.006985 0.247142 -0.071125 0.158203 0.029838 0.004574 15 H 0.422377 -0.034209 -0.019734 -0.007747 0.001389 -0.000649 16 H 0.384065 -0.004276 0.002466 0.023107 0.001111 -0.002082 17 H 0.384065 -0.004276 0.002466 0.023107 0.001111 -0.002082 7 8 9 10 11 12 1 C -0.176402 0.187704 -0.003559 0.001461 0.000100 0.000469 2 C 1.108571 -0.254251 0.013660 -0.006974 0.000815 -0.001563 3 C -0.389110 -0.115778 0.013452 0.013852 0.089142 0.007805 4 C -0.414611 -1.906360 0.013763 0.009808 0.025315 0.006828 5 C -1.283372 -0.449580 0.002889 -0.023858 0.259555 0.371230 6 C -0.719849 0.734982 -0.006192 -0.012142 -0.574781 -0.020368 7 C 10.584225 -2.633816 0.013553 0.326773 0.267886 -0.009909 8 C -2.633816 11.166379 0.284869 0.039222 0.017513 -0.006559 9 H 0.013553 0.284869 0.529770 -0.003577 -0.000163 0.000056 10 H 0.326773 0.039222 -0.003577 0.505500 -0.006686 0.000082 11 Br 0.267886 0.017513 -0.000163 -0.006686 35.007306 -0.007086 12 H -0.009909 -0.006559 0.000056 0.000082 -0.007086 0.503713 13 H 0.001263 -0.005244 -0.000254 0.000025 -0.000147 -0.003548 14 O -0.011555 -0.204023 0.000593 0.000024 0.000056 0.000282 15 H 0.007466 0.013126 0.000277 -0.000001 -0.000002 0.000000 16 H 0.004262 -0.042148 -0.001406 -0.000001 0.000000 -0.000001 17 H 0.004262 -0.042148 -0.001406 -0.000001 0.000000 -0.000001 13 14 15 16 17 1 C 0.001261 -0.006985 0.422377 0.384065 0.384065 2 C -0.001719 0.247142 -0.034209 -0.004276 -0.004276 3 C -0.009146 -0.071125 -0.019734 0.002466 0.002466 4 C 0.383138 0.158203 -0.007747 0.023107 0.023107 5 C -0.029162 0.029838 0.001389 0.001111 0.001111 6 C 0.006353 0.004574 -0.000649 -0.002082 -0.002082 7 C 0.001263 -0.011555 0.007466 0.004262 0.004262 8 C -0.005244 -0.204023 0.013126 -0.042148 -0.042148 9 H -0.000254 0.000593 0.000277 -0.001406 -0.001406 10 H 0.000025 0.000024 -0.000001 -0.000001 -0.000001 11 Br -0.000147 0.000056 -0.000002 0.000000 0.000000 12 H -0.003548 0.000282 0.000000 -0.000001 -0.000001 13 H 0.479994 0.005207 -0.000002 0.000014 0.000014 14 O 0.005207 8.256891 0.001152 0.001960 0.001960 15 H -0.000002 0.001152 0.463377 -0.017787 -0.017787 16 H 0.000014 0.001960 -0.017787 0.509262 -0.034723 17 H 0.000014 0.001960 -0.017787 -0.034723 0.509262 Mulliken charges: 1 1 C -0.620660 2 C 0.299487 3 C 0.660999 4 C 0.260429 5 C -0.620925 6 C 0.805413 7 C -0.679636 8 C -0.783889 9 H 0.143677 10 H 0.156492 11 Br -0.078822 12 H 0.158568 13 H 0.171954 14 O -0.414195 15 H 0.188754 16 H 0.176176 17 H 0.176176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079553 2 C 0.299487 3 C 0.660999 4 C 0.432384 5 C -0.462358 6 C 0.805413 7 C -0.523144 8 C -0.640212 11 Br -0.078822 14 O -0.414195 Electronic spatial extent (au): = 2859.8849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3986 Y= 0.0885 Z= 0.0000 Tot= 2.4002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.9255 YY= -77.6858 ZZ= -73.4197 XY= 10.6947 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7515 YY= -5.0088 ZZ= -0.7427 XY= 10.6947 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4028 YYY= 105.9800 ZZZ= 0.0000 XYY= -41.7537 XXY= 33.5818 XXZ= 0.0000 XZZ= -0.1727 YZZ= 23.9860 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.9096 YYYY= -2852.0081 ZZZZ= -89.7929 XXXY= 7.7328 XXXZ= 0.0000 YYYX= 158.9741 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -577.4638 XXZZ= -94.3779 YYZZ= -482.7780 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1755 N-N= 6.892650455775D+02 E-N=-8.426343763750D+03 KE= 2.954177546845D+03 Symmetry A' KE= 2.564952338563D+03 Symmetry A" KE= 3.892252082818D+02 B after Tr= -0.030636 0.000000 -0.022418 Rot= 1.000000 0.000000 -0.000505 0.000000 Ang= -0.06 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 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 Br,6,B10,5,A9,4,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,8,D10,0 O,2,B13,3,A12,4,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.50994441 B2=1.49944086 B3=1.39401116 B4=1.38350707 B5=1.38811996 B6=1.38491058 B7=1.38771438 B8=1.08253483 B9=1.08130196 B10=1.89548104 B11=1.08151167 B12=1.08263638 B13=1.20747397 B14=1.08658494 B15=1.09191849 B16=1.09191849 A1=118.54273835 A2=118.39172593 A3=120.69215185 A4=118.95201853 A5=121.49802542 A6=118.91426517 A7=118.78258294 A8=120.20751317 A9=119.25174053 A10=120.9485239 A11=118.46647416 A12=120.33144644 A13=108.70160289 A14=110.44692635 A15=110.44692635 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=0. D12=180. D13=-59.5077746 D14=59.5077746 1\1\GINC-COMPUTE-0-15\FOpt\RM062X\6-311+G(2d,p)\C8H7Br1O1\ZDANOVSKAIA\ 18-May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\14. 1-(4-bromophenyl)-acetophenone\\0,1\C,-0.0625647706,0.0000000076,-0.05 3116648\C,-0.1173154676,0.0000000023,1.4558348066\C,1.1730398765,0.000 0000022,2.2195795076\C,1.1188213792,-0.0000000027,3.6125358836\C,2.280 1636712,-0.000000003,4.364450709\C,3.5043554801,0.0000000016,3.7100567 649\C,3.5857949,0.0000000065,2.3275427777\C,2.4126249918,0.0000000068, 1.5863116587\H,2.4787667612,0.0000000106,0.5057993162\H,4.5506406233,0 .00000001,1.8393966238\Br,5.1008256464,0.0000000012,4.7318842371\H,2.2 429354968,-0.0000000068,5.4453214497\H,0.1477295177,-0.0000000062,4.09 11611335\O,-1.1729071431,-0.0000000017,2.0421108434\H,-1.0784695363,0. 0000000069,-0.4386089747\H,0.4700800239,0.8816234707,-0.4154915554\H,0 .4700800273,-0.881623451,-0.4154915615\\Version=EM64L-G09RevD.01\State =1-A'\HF=-2958.4106183\RMSD=5.834e-09\RMSF=3.064e-05\Dipole=0.5605375, 0.,-0.7599492\Quadrupole=-8.5864683,-0.5522135,9.1386817,0.,-0.8226036 ,0.\PG=CS [SG(C8H5Br1O1),X(H2)]\\@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 1 hours 20 minutes 33.7 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 21:14:13 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-13362/124457/Gau-22351.chk" ---------------------------------- 14. 1-(4-bromophenyl)-acetophenone ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0657388019,0.0000000074,-0.0504206726 C,0,-0.1204894989,0.0000000021,1.458530782 C,0,1.1698658452,0.000000002,2.2222754829 C,0,1.1156473479,-0.0000000029,3.615231859 C,0,2.2769896399,-0.0000000032,4.3671466843 C,0,3.5011814488,0.0000000014,3.7127527402 C,0,3.5826208687,0.0000000063,2.330238753 C,0,2.4094509605,0.0000000065,1.5890076341 H,0,2.4755927299,0.0000000104,0.5084952916 H,0,4.547466592,0.0000000098,1.8420925991 Br,0,5.097651615,0.000000001,4.7345802124 H,0,2.2397614655,-0.000000007,5.4480174251 H,0,0.1445554864,-0.0000000064,4.0938571089 O,0,-1.1760811744,-0.0000000019,2.0448068187 H,0,-1.0816435676,0.0000000067,-0.4359129994 H,0,0.4669059926,0.8816234705,-0.4127955801 H,0,0.466905996,-0.8816234512,-0.4127955862 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0866 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4994 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2075 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.394 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.392 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3835 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0826 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3881 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0815 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3849 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.8955 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3877 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0813 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.7016 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.4469 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.4469 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.7756 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.7756 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.6869 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5427 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 121.1258 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.3314 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.3917 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.3181 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.2902 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.6922 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.4665 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.8414 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.952 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.9485 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0995 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.498 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.2517 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.2502 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 118.9143 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.2075 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.8782 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.6534 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.5641 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 118.7826 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -59.5078 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.4922 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.5078 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.4922 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) 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 -0.065739 0.000000 -0.050421 2 6 0 -0.120489 0.000000 1.458531 3 6 0 1.169866 0.000000 2.222275 4 6 0 1.115647 0.000000 3.615232 5 6 0 2.276990 0.000000 4.367147 6 6 0 3.501181 0.000000 3.712753 7 6 0 3.582621 0.000000 2.330239 8 6 0 2.409451 0.000000 1.589008 9 1 0 2.475593 0.000000 0.508495 10 1 0 4.547467 0.000000 1.842093 11 35 0 5.097652 0.000000 4.734580 12 1 0 2.239761 0.000000 5.448017 13 1 0 0.144555 0.000000 4.093857 14 8 0 -1.176081 0.000000 2.044807 15 1 0 -1.081644 0.000000 -0.435913 16 1 0 0.466906 0.881623 -0.412796 17 1 0 0.466906 -0.881623 -0.412796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509944 0.000000 3 C 2.586864 1.499441 0.000000 4 C 3.851322 2.485839 1.394011 0.000000 5 C 5.000328 3.769344 2.413751 1.383507 0.000000 6 C 5.185016 4.265913 2.767048 2.387527 1.388120 7 C 4.356382 3.804327 2.415169 2.781576 2.419435 8 C 2.968887 2.533303 1.391977 2.404062 2.781295 9 H 2.602067 2.764455 2.154522 3.391351 3.863759 10 H 4.986308 4.683688 3.398930 3.862824 3.395727 11 Br 7.039662 6.161290 4.662529 4.136339 2.844493 12 H 5.962227 4.635384 3.398542 2.150055 1.081512 13 H 4.149610 2.648621 2.134029 1.082636 2.149875 14 O 2.371253 1.207474 2.352650 2.778175 4.161365 15 H 1.086585 2.124320 3.483570 4.608672 5.860870 16 H 1.091918 2.150385 2.866184 4.174102 5.186667 17 H 1.091918 2.150385 2.866184 4.174102 5.186667 6 7 8 9 10 6 C 0.000000 7 C 1.384911 0.000000 8 C 2.387921 1.387714 0.000000 9 H 3.364387 2.131727 1.082535 0.000000 10 H 2.143381 1.081302 2.152943 2.463969 0.000000 11 Br 1.895481 2.841861 4.137759 4.973428 2.944349 12 H 2.145303 3.394675 3.862739 4.945149 4.281144 13 H 3.378192 3.864019 3.376984 4.276512 4.945308 14 O 4.965766 4.767255 3.614387 3.961688 5.727136 15 H 6.181724 5.422818 4.035845 3.680467 6.072577 16 H 5.196560 4.243722 2.925399 2.379256 4.744761 17 H 5.196560 4.243722 2.925399 2.379256 4.744761 11 12 13 14 15 11 Br 0.000000 12 H 2.945595 0.000000 13 H 4.994366 2.494722 0.000000 14 O 6.826024 4.821807 2.437763 0.000000 15 H 8.057151 6.756654 4.692801 2.482517 0.000000 16 H 6.979724 6.186227 4.603378 3.084879 1.782077 17 H 6.979724 6.186227 4.603378 3.084879 1.782077 16 17 16 H 0.000000 17 H 1.763247 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.098812 -4.058960 0.000000 2 6 0 0.178601 -3.253884 0.000000 3 6 0 0.082414 -1.757532 0.000000 4 6 0 1.263703 -1.017381 0.000000 5 6 0 1.230443 0.365726 0.000000 6 6 0 0.000000 1.008289 0.000000 7 6 0 -1.188002 0.296510 0.000000 8 6 0 -1.139251 -1.090348 0.000000 9 1 0 -2.069145 -1.644585 0.000000 10 1 0 -2.134962 0.818505 0.000000 11 35 0 -0.055480 2.902958 0.000000 12 1 0 2.144341 0.944051 0.000000 13 1 0 2.206318 -1.549902 0.000000 14 8 0 1.257764 -3.795549 0.000000 15 1 0 -0.844802 -5.115438 0.000000 16 1 0 -1.698324 -3.823137 0.881623 17 1 0 -1.698324 -3.823137 -0.881623 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7093621 0.3728424 0.3395025 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 689.2650455775 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 338 RedAO= T EigKep= 2.24D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/124457/Gau-22351.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") (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') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (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) = -2958.41061827 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 338 NBasis= 338 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 338 NOA= 49 NOB= 49 NVA= 289 NVB= 289 **** Warning!!: The largest alpha MO coefficient is 0.17380845D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 2.78D-14 1.96D-09 XBig12= 1.14D+02 6.98D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.78D-14 1.96D-09 XBig12= 1.34D+01 7.70D-01. 51 vectors produced by pass 2 Test12= 2.78D-14 1.96D-09 XBig12= 3.45D-01 1.28D-01. 51 vectors produced by pass 3 Test12= 2.78D-14 1.96D-09 XBig12= 4.43D-03 1.07D-02. 51 vectors produced by pass 4 Test12= 2.78D-14 1.96D-09 XBig12= 5.75D-05 1.38D-03. 51 vectors produced by pass 5 Test12= 2.78D-14 1.96D-09 XBig12= 3.40D-07 8.71D-05. 44 vectors produced by pass 6 Test12= 2.78D-14 1.96D-09 XBig12= 1.31D-09 5.37D-06. 23 vectors produced by pass 7 Test12= 2.78D-14 1.96D-09 XBig12= 8.29D-12 5.95D-07. 16 vectors produced by pass 8 Test12= 2.78D-14 1.96D-09 XBig12= 3.37D-13 9.31D-08. 13 vectors produced by pass 9 Test12= 2.78D-14 1.96D-09 XBig12= 6.79D-14 3.13D-08. 12 vectors produced by pass 10 Test12= 2.78D-14 1.96D-09 XBig12= 3.13D-15 7.90D-09. 12 vectors produced by pass 11 Test12= 2.78D-14 1.96D-09 XBig12= 7.27D-15 1.06D-08. 10 vectors produced by pass 12 Test12= 2.78D-14 1.96D-09 XBig12= 4.30D-15 6.89D-09. 10 vectors produced by pass 13 Test12= 2.78D-14 1.96D-09 XBig12= 6.83D-15 1.11D-08. 7 vectors produced by pass 14 Test12= 2.78D-14 1.96D-09 XBig12= 3.65D-15 7.49D-09. 7 vectors produced by pass 15 Test12= 2.78D-14 1.96D-09 XBig12= 4.35D-15 8.59D-09. 7 vectors produced by pass 16 Test12= 2.78D-14 1.96D-09 XBig12= 3.23D-15 8.81D-09. 4 vectors produced by pass 17 Test12= 2.78D-14 1.96D-09 XBig12= 8.03D-16 3.55D-09. 3 vectors produced by pass 18 Test12= 2.78D-14 1.96D-09 XBig12= 9.25D-16 3.16D-09. 3 vectors produced by pass 19 Test12= 2.78D-14 1.96D-09 XBig12= 2.02D-15 4.77D-09. 3 vectors produced by pass 20 Test12= 2.78D-14 1.96D-09 XBig12= 1.32D-15 3.84D-09. 3 vectors produced by pass 21 Test12= 2.78D-14 1.96D-09 XBig12= 1.41D-15 3.78D-09. 3 vectors produced by pass 22 Test12= 2.78D-14 1.96D-09 XBig12= 1.75D-15 3.93D-09. 3 vectors produced by pass 23 Test12= 2.78D-14 1.96D-09 XBig12= 3.44D-15 4.67D-09. 3 vectors produced by pass 24 Test12= 2.78D-14 1.96D-09 XBig12= 2.47D-15 4.92D-09. 3 vectors produced by pass 25 Test12= 2.78D-14 1.96D-09 XBig12= 1.26D-15 3.65D-09. 3 vectors produced by pass 26 Test12= 2.78D-14 1.96D-09 XBig12= 2.11D-15 4.46D-09. 3 vectors produced by pass 27 Test12= 2.78D-14 1.96D-09 XBig12= 2.75D-15 6.63D-09. 3 vectors produced by pass 28 Test12= 2.78D-14 1.96D-09 XBig12= 1.31D-15 3.54D-09. 3 vectors produced by pass 29 Test12= 2.78D-14 1.96D-09 XBig12= 3.32D-15 6.28D-09. 3 vectors produced by pass 30 Test12= 2.78D-14 1.96D-09 XBig12= 1.51D-15 4.46D-09. 3 vectors produced by pass 31 Test12= 2.78D-14 1.96D-09 XBig12= 3.10D-15 5.83D-09. 2 vectors produced by pass 32 Test12= 2.78D-14 1.96D-09 XBig12= 1.25D-15 3.60D-09. 1 vectors produced by pass 33 Test12= 2.78D-14 1.96D-09 XBig12= 2.45D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 516 with 51 vectors. Isotropic polarizability for W= 0.000000 116.62 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") (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') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (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 -- -485.33490 -63.32793 -57.15485 -57.15227 -57.15219 Alpha occ. eigenvalues -- -19.62409 -10.64199 -10.62070 -10.57373 -10.57069 Alpha occ. eigenvalues -- -10.56892 -10.56830 -10.56613 -10.54871 -9.02269 Alpha occ. eigenvalues -- -6.85035 -6.84041 -6.84018 -2.88160 -2.87806 Alpha occ. eigenvalues -- -2.87781 -2.86900 -2.86899 -1.18163 -1.00257 Alpha occ. eigenvalues -- -0.92419 -0.87740 -0.86266 -0.82737 -0.72308 Alpha occ. eigenvalues -- -0.71578 -0.65375 -0.59442 -0.56524 -0.54535 Alpha occ. eigenvalues -- -0.53170 -0.53137 -0.51862 -0.50965 -0.47830 Alpha occ. eigenvalues -- -0.46807 -0.44316 -0.43594 -0.43179 -0.38789 Alpha occ. eigenvalues -- -0.36072 -0.33756 -0.33597 -0.31092 Alpha virt. eigenvalues -- -0.04058 -0.00576 -0.00028 0.01364 0.01738 Alpha virt. eigenvalues -- 0.02571 0.03908 0.04154 0.04478 0.04749 Alpha virt. eigenvalues -- 0.04952 0.06309 0.06895 0.07308 0.07855 Alpha virt. eigenvalues -- 0.08107 0.09002 0.09328 0.10226 0.11472 Alpha virt. eigenvalues -- 0.11901 0.12708 0.13860 0.14315 0.14405 Alpha virt. eigenvalues -- 0.15044 0.15865 0.16136 0.17135 0.18040 Alpha virt. eigenvalues -- 0.18446 0.19465 0.19559 0.19721 0.20768 Alpha virt. eigenvalues -- 0.21924 0.22120 0.22638 0.22739 0.23160 Alpha virt. eigenvalues -- 0.23833 0.24750 0.25098 0.25701 0.26430 Alpha virt. eigenvalues -- 0.28023 0.28319 0.29117 0.30040 0.30995 Alpha virt. eigenvalues -- 0.31481 0.32206 0.33421 0.35063 0.35299 Alpha virt. eigenvalues -- 0.36577 0.38269 0.38967 0.39500 0.41946 Alpha virt. eigenvalues -- 0.42274 0.43889 0.44345 0.45335 0.47581 Alpha virt. eigenvalues -- 0.49263 0.49745 0.52054 0.52157 0.53560 Alpha virt. eigenvalues -- 0.53769 0.54560 0.55044 0.56266 0.57418 Alpha virt. eigenvalues -- 0.58582 0.58899 0.60489 0.60912 0.62206 Alpha virt. eigenvalues -- 0.63186 0.64548 0.65092 0.65681 0.65905 Alpha virt. eigenvalues -- 0.67103 0.68616 0.69526 0.70651 0.71390 Alpha virt. eigenvalues -- 0.71904 0.72029 0.74207 0.75446 0.76212 Alpha virt. eigenvalues -- 0.78848 0.78849 0.79666 0.81849 0.81888 Alpha virt. eigenvalues -- 0.82605 0.83904 0.84937 0.85868 0.87173 Alpha virt. eigenvalues -- 0.87722 0.88803 0.88997 0.91992 0.93751 Alpha virt. eigenvalues -- 0.94106 0.99451 1.01355 1.02360 1.04258 Alpha virt. eigenvalues -- 1.05523 1.08116 1.08518 1.12115 1.13788 Alpha virt. eigenvalues -- 1.15456 1.17484 1.17776 1.18689 1.19633 Alpha virt. eigenvalues -- 1.19637 1.22449 1.23905 1.27445 1.27896 Alpha virt. eigenvalues -- 1.30725 1.32999 1.33305 1.33306 1.34730 Alpha virt. eigenvalues -- 1.36672 1.37000 1.37430 1.39584 1.44159 Alpha virt. eigenvalues -- 1.48733 1.49850 1.51349 1.55095 1.55754 Alpha virt. eigenvalues -- 1.59398 1.62380 1.62471 1.68339 1.72053 Alpha virt. eigenvalues -- 1.73749 1.74791 1.75933 1.79018 1.79965 Alpha virt. eigenvalues -- 1.81799 1.84991 1.86900 1.88485 1.92497 Alpha virt. eigenvalues -- 1.93233 1.97351 1.99978 2.00347 2.02313 Alpha virt. eigenvalues -- 2.04134 2.05381 2.13616 2.14273 2.18598 Alpha virt. eigenvalues -- 2.22508 2.25529 2.27338 2.30050 2.30961 Alpha virt. eigenvalues -- 2.36967 2.38786 2.39630 2.41080 2.46260 Alpha virt. eigenvalues -- 2.51917 2.54466 2.60393 2.63765 2.65560 Alpha virt. eigenvalues -- 2.68272 2.69805 2.74702 2.75945 2.76803 Alpha virt. eigenvalues -- 2.78853 2.80327 2.84969 2.85621 2.89381 Alpha virt. eigenvalues -- 2.91934 2.92791 2.97632 2.98362 3.03182 Alpha virt. eigenvalues -- 3.06752 3.08015 3.10615 3.12672 3.15813 Alpha virt. eigenvalues -- 3.16142 3.19736 3.20807 3.23598 3.26744 Alpha virt. eigenvalues -- 3.30715 3.30815 3.33985 3.34608 3.35626 Alpha virt. eigenvalues -- 3.36997 3.38261 3.41049 3.43055 3.46549 Alpha virt. eigenvalues -- 3.47391 3.47582 3.48671 3.54766 3.56376 Alpha virt. eigenvalues -- 3.56422 3.57462 3.58298 3.58625 3.60297 Alpha virt. eigenvalues -- 3.62340 3.62441 3.66711 3.67413 3.69011 Alpha virt. eigenvalues -- 3.73405 3.75441 3.78453 3.82976 3.85345 Alpha virt. eigenvalues -- 3.88976 3.90477 3.92735 3.95990 3.98318 Alpha virt. eigenvalues -- 4.04625 4.07354 4.11699 4.15404 4.20438 Alpha virt. eigenvalues -- 4.31523 4.38021 4.48669 4.50777 4.65150 Alpha virt. eigenvalues -- 4.80783 4.89117 5.18870 5.26871 5.51470 Alpha virt. eigenvalues -- 6.15219 6.32932 6.37834 6.38047 6.54302 Alpha virt. eigenvalues -- 6.55855 6.82333 6.87950 7.04548 7.11633 Alpha virt. eigenvalues -- 7.23097 7.28196 7.64510 7.77306 7.93565 Alpha virt. eigenvalues -- 23.71125 24.01767 24.06939 24.08298 24.14671 Alpha virt. eigenvalues -- 24.18846 24.22644 24.26393 48.52372 50.16089 Alpha virt. eigenvalues -- 290.79725 290.93653 291.135971021.12706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.948403 -0.675858 0.386726 -0.194365 -0.083315 0.044513 2 C -0.675858 7.697852 -2.181400 -0.459259 0.628571 -0.372313 3 C 0.386726 -2.181400 9.139707 0.020450 -0.507442 -1.043331 4 C -0.194365 -0.459259 0.020450 9.075887 -1.162051 0.144360 5 C -0.083315 0.628571 -0.507442 -1.162051 9.040354 -0.176341 6 C 0.044513 -0.372313 -1.043331 0.144360 -0.176341 7.189937 7 C -0.176402 1.108571 -0.389110 -0.414611 -1.283373 -0.719849 8 C 0.187704 -0.254251 -0.115778 -1.906360 -0.449580 0.734982 9 H -0.003559 0.013660 0.013452 0.013763 0.002889 -0.006192 10 H 0.001461 -0.006974 0.013852 0.009808 -0.023858 -0.012142 11 Br 0.000100 0.000815 0.089142 0.025315 0.259555 -0.574781 12 H 0.000469 -0.001563 0.007805 0.006828 0.371230 -0.020368 13 H 0.001261 -0.001719 -0.009146 0.383138 -0.029162 0.006353 14 O -0.006985 0.247142 -0.071125 0.158203 0.029838 0.004574 15 H 0.422377 -0.034209 -0.019734 -0.007747 0.001389 -0.000649 16 H 0.384065 -0.004276 0.002466 0.023107 0.001111 -0.002082 17 H 0.384065 -0.004276 0.002466 0.023107 0.001111 -0.002082 7 8 9 10 11 12 1 C -0.176402 0.187704 -0.003559 0.001461 0.000100 0.000469 2 C 1.108571 -0.254251 0.013660 -0.006974 0.000815 -0.001563 3 C -0.389110 -0.115778 0.013452 0.013852 0.089142 0.007805 4 C -0.414611 -1.906360 0.013763 0.009808 0.025315 0.006828 5 C -1.283373 -0.449580 0.002889 -0.023858 0.259555 0.371230 6 C -0.719849 0.734982 -0.006192 -0.012142 -0.574781 -0.020368 7 C 10.584226 -2.633817 0.013553 0.326773 0.267886 -0.009909 8 C -2.633817 11.166380 0.284869 0.039222 0.017513 -0.006559 9 H 0.013553 0.284869 0.529770 -0.003577 -0.000163 0.000056 10 H 0.326773 0.039222 -0.003577 0.505500 -0.006686 0.000082 11 Br 0.267886 0.017513 -0.000163 -0.006686 35.007306 -0.007086 12 H -0.009909 -0.006559 0.000056 0.000082 -0.007086 0.503713 13 H 0.001263 -0.005244 -0.000254 0.000025 -0.000147 -0.003548 14 O -0.011555 -0.204023 0.000593 0.000024 0.000056 0.000282 15 H 0.007466 0.013126 0.000277 -0.000001 -0.000002 0.000000 16 H 0.004262 -0.042148 -0.001406 -0.000001 0.000000 -0.000001 17 H 0.004262 -0.042148 -0.001406 -0.000001 0.000000 -0.000001 13 14 15 16 17 1 C 0.001261 -0.006985 0.422377 0.384065 0.384065 2 C -0.001719 0.247142 -0.034209 -0.004276 -0.004276 3 C -0.009146 -0.071125 -0.019734 0.002466 0.002466 4 C 0.383138 0.158203 -0.007747 0.023107 0.023107 5 C -0.029162 0.029838 0.001389 0.001111 0.001111 6 C 0.006353 0.004574 -0.000649 -0.002082 -0.002082 7 C 0.001263 -0.011555 0.007466 0.004262 0.004262 8 C -0.005244 -0.204023 0.013126 -0.042148 -0.042148 9 H -0.000254 0.000593 0.000277 -0.001406 -0.001406 10 H 0.000025 0.000024 -0.000001 -0.000001 -0.000001 11 Br -0.000147 0.000056 -0.000002 0.000000 0.000000 12 H -0.003548 0.000282 0.000000 -0.000001 -0.000001 13 H 0.479994 0.005207 -0.000002 0.000014 0.000014 14 O 0.005207 8.256891 0.001152 0.001960 0.001960 15 H -0.000002 0.001152 0.463377 -0.017787 -0.017787 16 H 0.000014 0.001960 -0.017787 0.509262 -0.034723 17 H 0.000014 0.001960 -0.017787 -0.034723 0.509262 Mulliken charges: 1 1 C -0.620660 2 C 0.299487 3 C 0.660999 4 C 0.260429 5 C -0.620925 6 C 0.805413 7 C -0.679636 8 C -0.783889 9 H 0.143677 10 H 0.156492 11 Br -0.078822 12 H 0.158568 13 H 0.171954 14 O -0.414195 15 H 0.188754 16 H 0.176176 17 H 0.176176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079553 2 C 0.299487 3 C 0.660999 4 C 0.432384 5 C -0.462358 6 C 0.805413 7 C -0.523144 8 C -0.640212 11 Br -0.078822 14 O -0.414195 APT charges: 1 1 C -0.154674 2 C 1.057133 3 C -0.314889 4 C 0.021007 5 C -0.194499 6 C 0.446670 7 C -0.209944 8 C 0.030171 9 H 0.054773 10 H 0.071280 11 Br -0.275638 12 H 0.070949 13 H 0.090362 14 O -0.787240 15 H 0.032539 16 H 0.031000 17 H 0.031000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060135 2 C 1.057133 3 C -0.314889 4 C 0.111368 5 C -0.123550 6 C 0.446670 7 C -0.138664 8 C 0.084944 11 Br -0.275638 14 O -0.787240 Electronic spatial extent (au): = 2859.8849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3986 Y= 0.0885 Z= 0.0000 Tot= 2.4002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.9255 YY= -77.6857 ZZ= -73.4197 XY= 10.6947 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7515 YY= -5.0088 ZZ= -0.7427 XY= 10.6947 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4028 YYY= 105.9800 ZZZ= 0.0000 XYY= -41.7537 XXY= 33.5818 XXZ= 0.0000 XZZ= -0.1727 YZZ= 23.9860 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.9096 YYYY= -2852.0080 ZZZZ= -89.7929 XXXY= 7.7328 XXXZ= 0.0000 YYYX= 158.9740 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -577.4638 XXZZ= -94.3779 YYZZ= -482.7780 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1755 N-N= 6.892650455775D+02 E-N=-8.426343762829D+03 KE= 2.954177546188D+03 Symmetry A' KE= 2.564952338156D+03 Symmetry A" KE= 3.892252080324D+02 Exact polarizability: 110.351 -1.643 171.259 0.000 0.000 68.235 Approx polarizability: 156.887 -7.283 190.519 0.000 0.000 95.561 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 --- -0.0047 -0.0027 0.0072 9.8763 12.7882 37.4659 Low frequencies --- 70.9656 82.6994 162.2639 Diagonal vibrational polarizability: 2.7377076 17.2318254 26.8224065 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 -- 70.5177 82.5517 162.2605 Red. masses -- 4.3683 6.9678 6.2839 Frc consts -- 0.0128 0.0280 0.0975 IR Inten -- 4.0109 0.2856 3.4931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.28 0.00 0.00 -0.25 -0.19 0.24 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 -0.08 -0.03 -0.01 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.19 0.18 0.00 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.23 0.19 0.00 0.00 5 6 0.00 0.00 0.18 0.00 0.00 0.23 0.19 0.01 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.19 0.18 0.00 0.00 7 6 0.00 0.00 -0.15 0.00 0.00 0.27 0.19 0.00 0.00 8 6 0.00 0.00 -0.13 0.00 0.00 0.27 0.19 0.01 0.00 9 1 0.00 0.00 -0.25 0.00 0.00 0.27 0.19 0.03 0.00 10 1 0.00 0.00 -0.28 0.00 0.00 0.27 0.19 -0.01 0.00 11 35 0.00 0.00 -0.01 0.00 0.00 -0.11 -0.11 -0.01 0.00 12 1 0.00 0.00 0.31 0.00 0.00 0.20 0.19 0.02 0.00 13 1 0.00 0.00 0.27 0.00 0.00 0.19 0.20 0.00 0.00 14 8 0.00 0.00 -0.30 0.00 0.00 -0.21 -0.13 -0.22 0.00 15 1 0.00 0.00 0.34 0.00 0.00 -0.40 -0.40 0.19 0.00 16 1 0.14 0.10 0.35 -0.05 -0.13 -0.25 -0.15 0.34 0.00 17 1 -0.14 -0.10 0.35 0.05 0.13 -0.25 -0.15 0.34 0.00 4 5 6 A" A" A' Frequencies -- 214.2809 251.7397 253.3099 Red. masses -- 1.0431 5.5968 10.5507 Frc consts -- 0.0282 0.2090 0.3989 IR Inten -- 0.0437 0.2675 1.3237 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.08 0.02 -0.37 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.14 -0.02 -0.28 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.34 0.01 -0.19 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.15 -0.03 -0.11 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 -0.22 -0.01 -0.07 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.31 0.03 0.06 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.23 0.07 -0.05 0.00 8 6 0.00 0.00 0.02 0.00 0.00 0.15 0.06 -0.08 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.26 0.02 -0.03 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.35 0.04 -0.11 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.25 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.33 0.04 -0.15 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.22 0.01 -0.05 0.00 14 8 0.00 0.00 -0.03 0.00 0.00 -0.12 -0.04 -0.32 0.00 15 1 0.00 0.00 0.52 0.00 0.00 -0.37 0.13 -0.34 0.00 16 1 -0.33 0.38 -0.33 -0.04 -0.23 -0.05 0.00 -0.43 0.00 17 1 0.33 -0.38 -0.33 0.04 0.23 -0.05 0.00 -0.43 0.00 7 8 9 A' A" A' Frequencies -- 297.3303 419.5010 429.1739 Red. masses -- 4.7039 2.9019 3.5533 Frc consts -- 0.2450 0.3009 0.3856 IR Inten -- 3.2268 0.0902 4.2952 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.18 0.00 0.00 0.00 0.01 0.00 0.21 0.00 2 6 -0.09 0.03 0.00 0.00 0.00 -0.02 0.10 -0.05 0.00 3 6 -0.13 0.03 0.00 0.00 0.00 -0.01 -0.10 -0.10 0.00 4 6 -0.03 -0.12 0.00 0.00 0.00 0.23 -0.10 -0.17 0.00 5 6 0.20 -0.11 0.00 0.00 0.00 -0.20 0.01 -0.17 0.00 6 6 0.25 0.01 0.00 0.00 0.00 -0.03 0.05 -0.07 0.00 7 6 0.18 0.14 0.00 0.00 0.00 0.20 0.02 -0.05 0.00 8 6 -0.05 0.15 0.00 0.00 0.00 -0.19 -0.10 -0.06 0.00 9 1 -0.12 0.25 0.00 0.00 0.00 -0.44 -0.15 0.04 0.00 10 1 0.26 0.30 0.00 0.00 0.00 0.46 0.05 0.00 0.00 11 35 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 12 1 0.28 -0.24 0.00 0.00 0.00 -0.42 0.07 -0.27 0.00 13 1 -0.12 -0.26 0.00 0.00 0.00 0.50 -0.15 -0.25 0.00 14 8 -0.02 0.18 0.00 0.00 0.00 0.00 0.16 0.06 0.00 15 1 0.25 -0.13 0.00 0.00 0.00 0.02 -0.41 0.12 0.00 16 1 0.00 -0.29 0.00 0.03 0.02 0.02 0.08 0.45 -0.01 17 1 0.00 -0.29 0.00 -0.03 -0.02 0.02 0.08 0.45 0.01 10 11 12 A" A' A" Frequencies -- 476.1815 506.5065 604.8882 Red. masses -- 3.2724 6.8349 2.3598 Frc consts -- 0.4372 1.0331 0.5087 IR Inten -- 6.7068 12.6192 14.1989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.15 0.04 0.00 0.00 0.00 0.03 2 6 0.00 0.00 0.18 0.18 -0.13 0.00 0.00 0.00 0.27 3 6 0.00 0.00 0.20 -0.13 0.03 0.00 0.00 0.00 -0.12 4 6 0.00 0.00 -0.11 -0.19 0.10 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 -0.06 -0.03 0.11 0.00 0.00 0.00 0.06 6 6 0.00 0.00 0.30 0.05 0.16 0.00 0.00 0.00 -0.11 7 6 0.00 0.00 -0.03 0.01 0.26 0.00 0.00 0.00 0.07 8 6 0.00 0.00 -0.16 -0.12 0.24 0.00 0.00 0.00 -0.07 9 1 0.00 0.00 -0.50 -0.22 0.40 0.00 0.00 0.00 0.13 10 1 0.00 0.00 -0.30 0.07 0.36 0.00 0.00 0.00 0.37 11 35 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.37 0.04 0.01 0.00 0.00 0.00 0.34 13 1 0.00 0.00 -0.41 -0.20 0.07 0.00 0.00 0.00 0.16 14 8 0.00 0.00 -0.06 0.08 -0.36 0.00 0.00 0.00 -0.08 15 1 0.00 0.00 -0.20 -0.08 -0.01 0.00 0.00 0.00 -0.30 16 1 -0.15 -0.17 -0.06 0.19 0.19 -0.01 -0.36 -0.30 -0.15 17 1 0.15 0.17 -0.06 0.19 0.19 0.01 0.36 0.30 -0.15 13 14 15 A' A' A" Frequencies -- 625.3252 643.4296 742.0460 Red. masses -- 4.1469 7.0817 3.4946 Frc consts -- 0.9554 1.7274 1.1337 IR Inten -- 12.1905 1.1143 1.1337 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.14 0.00 -0.02 0.01 0.00 0.00 0.00 -0.02 2 6 0.00 0.21 0.00 0.00 0.02 0.00 0.00 0.00 -0.06 3 6 -0.02 0.10 0.00 -0.12 0.00 0.00 0.00 0.00 0.27 4 6 0.05 -0.08 0.00 -0.23 0.27 0.00 0.00 0.00 -0.14 5 6 0.06 -0.10 0.00 0.21 0.29 0.00 0.00 0.00 0.16 6 6 0.01 -0.13 0.00 0.13 0.00 0.00 0.00 0.00 -0.25 7 6 -0.08 -0.05 0.00 0.22 -0.29 0.00 0.00 0.00 0.15 8 6 -0.12 -0.04 0.00 -0.22 -0.29 0.00 0.00 0.00 -0.14 9 1 -0.06 -0.13 0.00 -0.29 -0.17 0.00 0.00 0.00 -0.46 10 1 -0.03 0.04 0.00 0.29 -0.17 0.00 0.00 0.00 0.34 11 35 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.06 0.00 0.28 0.18 0.00 0.00 0.00 0.29 13 1 -0.04 -0.24 0.00 -0.29 0.16 0.00 0.00 0.00 -0.51 14 8 -0.18 -0.14 0.00 -0.03 -0.01 0.00 0.00 0.00 0.02 15 1 0.70 0.24 0.00 0.02 0.02 0.00 0.00 0.00 0.11 16 1 0.19 -0.11 0.01 -0.03 -0.03 0.00 0.17 0.12 0.06 17 1 0.19 -0.11 -0.01 -0.03 -0.03 0.00 -0.17 -0.12 0.06 16 17 18 A' A" A" Frequencies -- 774.4977 848.0113 873.9167 Red. masses -- 5.7373 1.3617 1.3220 Frc consts -- 2.0277 0.5769 0.5949 IR Inten -- 24.6725 28.2690 19.9190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.12 0.00 0.00 0.00 0.02 0.00 0.00 0.02 2 6 0.08 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 0.01 3 6 -0.01 0.18 0.00 0.00 0.00 -0.07 0.00 0.00 -0.06 4 6 0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.10 5 6 0.26 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.11 6 6 0.01 -0.25 0.00 0.00 0.00 -0.07 0.00 0.00 -0.05 7 6 -0.27 0.06 0.00 0.00 0.00 0.11 0.00 0.00 -0.02 8 6 -0.24 0.03 0.00 0.00 0.00 0.10 0.00 0.00 -0.01 9 1 -0.14 -0.16 0.00 0.00 0.00 -0.63 0.00 0.00 0.10 10 1 -0.11 0.35 0.00 0.00 0.00 -0.74 0.00 0.00 0.09 11 35 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 0.33 0.00 0.00 0.00 -0.03 0.00 0.00 -0.75 13 1 0.11 -0.19 0.00 0.00 0.00 -0.01 0.00 0.00 -0.61 14 8 0.12 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.41 -0.18 0.00 0.00 0.00 -0.07 0.00 0.00 -0.05 16 1 -0.12 0.00 -0.01 -0.08 -0.06 -0.03 -0.08 -0.05 -0.02 17 1 -0.12 0.00 0.01 0.08 0.06 -0.03 0.08 0.05 -0.02 19 20 21 A' A" A" Frequencies -- 974.9501 986.6305 1017.6620 Red. masses -- 2.1199 1.3554 1.3573 Frc consts -- 1.1872 0.7774 0.8282 IR Inten -- 39.9669 0.0487 0.1419 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.05 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 2 6 -0.13 -0.11 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 3 6 -0.02 -0.05 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 4 6 0.04 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 0.12 5 6 0.06 0.05 0.00 0.00 0.00 0.02 0.00 0.00 -0.11 6 6 -0.02 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 7 6 -0.03 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.03 8 6 0.02 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.00 0.71 0.00 0.00 0.17 10 1 -0.04 -0.01 0.00 0.00 0.00 -0.63 0.00 0.00 -0.13 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.62 13 1 0.06 0.04 0.00 0.00 0.00 0.14 0.00 0.00 -0.71 14 8 -0.10 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 1 -0.43 -0.19 0.00 0.00 0.00 0.07 0.00 0.00 -0.06 16 1 0.31 0.48 -0.06 0.08 0.05 0.02 -0.09 -0.05 -0.03 17 1 0.31 0.48 0.06 -0.08 -0.05 0.02 0.09 0.05 -0.03 22 23 24 A' A" A' Frequencies -- 1035.5144 1057.8628 1106.3889 Red. masses -- 4.1506 1.8752 3.1594 Frc consts -- 2.6222 1.2364 2.2786 IR Inten -- 33.6189 0.8816 1.2838 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.00 0.00 0.16 0.01 -0.16 0.00 2 6 0.01 0.02 0.00 0.00 0.00 -0.21 0.08 0.14 0.00 3 6 0.00 0.08 0.00 0.00 0.00 0.08 0.01 0.26 0.00 4 6 0.28 -0.07 0.00 0.00 0.00 -0.04 -0.10 0.03 0.00 5 6 -0.19 -0.05 0.00 0.00 0.00 0.02 -0.11 -0.08 0.00 6 6 -0.01 0.19 0.00 0.00 0.00 0.00 0.01 -0.12 0.00 7 6 0.20 -0.03 0.00 0.00 0.00 0.00 0.11 -0.10 0.00 8 6 -0.27 -0.09 0.00 0.00 0.00 -0.03 0.08 0.07 0.00 9 1 -0.41 0.13 0.00 0.00 0.00 0.15 0.16 -0.04 0.00 10 1 0.31 0.18 0.00 0.00 0.00 -0.02 0.09 -0.17 0.00 11 35 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.32 0.17 0.00 0.00 0.00 -0.09 -0.12 -0.09 0.00 13 1 0.41 0.15 0.00 0.00 0.00 0.23 -0.25 -0.22 0.00 14 8 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.02 -0.04 0.00 15 1 -0.20 -0.09 0.00 0.00 0.00 -0.35 -0.63 -0.31 0.00 16 1 0.03 0.10 -0.02 -0.52 -0.27 -0.14 0.01 0.22 -0.09 17 1 0.03 0.10 0.02 0.52 0.27 -0.14 0.01 0.22 0.09 25 26 27 A' A' A' Frequencies -- 1114.6215 1144.0376 1212.9825 Red. masses -- 2.1848 1.3329 1.1388 Frc consts -- 1.5993 1.0279 0.9872 IR Inten -- 38.0861 7.7724 12.8015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 2 6 0.02 0.04 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 3 6 -0.01 0.06 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 4 6 0.03 -0.08 0.00 0.03 -0.07 0.00 -0.02 -0.03 0.00 5 6 0.10 0.02 0.00 0.01 0.08 0.00 -0.03 0.03 0.00 6 6 -0.02 0.27 0.00 -0.03 -0.03 0.00 0.00 0.02 0.00 7 6 -0.09 -0.02 0.00 0.05 -0.07 0.00 0.02 0.05 0.00 8 6 -0.01 -0.05 0.00 0.02 0.08 0.00 0.03 -0.06 0.00 9 1 0.11 -0.25 0.00 -0.18 0.42 0.00 0.26 -0.45 0.00 10 1 -0.34 -0.45 0.00 -0.10 -0.35 0.00 0.26 0.50 0.00 11 35 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.28 -0.23 0.00 -0.28 0.54 0.00 -0.21 0.33 0.00 13 1 -0.21 -0.53 0.00 -0.18 -0.45 0.00 -0.24 -0.43 0.00 14 8 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 15 1 -0.17 -0.08 0.00 0.14 0.06 0.00 0.02 0.02 0.00 16 1 0.00 0.06 -0.02 -0.02 -0.05 0.01 0.02 0.00 0.01 17 1 0.00 0.06 0.02 -0.02 -0.05 -0.01 0.02 0.00 -0.01 28 29 30 A' A' A' Frequencies -- 1299.8217 1324.7651 1337.2816 Red. masses -- 3.1873 5.4713 1.3826 Frc consts -- 3.1728 5.6574 1.4567 IR Inten -- 172.6844 10.1206 3.5023 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 0.12 0.28 0.00 -0.04 -0.08 0.00 -0.02 -0.02 0.00 3 6 0.07 -0.25 0.00 0.24 0.04 0.00 0.14 0.00 0.00 4 6 -0.05 -0.08 0.00 -0.13 -0.19 0.00 0.00 0.01 0.00 5 6 0.03 0.07 0.00 -0.15 0.15 0.00 -0.04 0.06 0.00 6 6 0.04 0.01 0.00 0.37 0.03 0.00 -0.04 -0.01 0.00 7 6 -0.08 0.04 0.00 -0.15 -0.16 0.00 -0.04 -0.07 0.00 8 6 0.00 -0.04 0.00 -0.15 0.17 0.00 -0.01 0.00 0.00 9 1 -0.20 0.27 0.00 0.24 -0.49 0.00 -0.27 0.43 0.00 10 1 0.03 0.27 0.00 -0.16 -0.17 0.00 0.22 0.41 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.12 0.32 0.00 -0.17 0.16 0.00 0.28 -0.46 0.00 13 1 0.06 0.09 0.00 0.16 0.35 0.00 -0.21 -0.38 0.00 14 8 -0.05 -0.01 0.00 -0.01 0.03 0.00 -0.01 0.01 0.00 15 1 -0.51 -0.21 0.00 0.11 0.04 0.00 0.11 0.02 0.00 16 1 -0.23 0.00 -0.19 0.09 0.03 0.06 0.05 0.06 0.02 17 1 -0.23 0.00 0.19 0.09 0.03 -0.06 0.05 0.06 -0.02 31 32 33 A' A' A' Frequencies -- 1397.5292 1449.8073 1476.6273 Red. masses -- 1.4378 2.9993 1.0543 Frc consts -- 1.6545 3.7145 1.3544 IR Inten -- 66.0276 36.1384 11.2066 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.10 0.00 0.03 0.02 0.00 0.02 -0.05 0.00 2 6 -0.03 -0.07 0.00 -0.02 -0.06 0.00 -0.02 -0.01 0.00 3 6 0.00 0.03 0.00 0.17 0.02 0.00 -0.01 0.01 0.00 4 6 0.02 -0.01 0.00 -0.03 0.18 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.00 -0.05 -0.16 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.15 -0.01 0.00 0.00 0.00 0.00 7 6 0.01 -0.04 0.00 -0.03 0.17 0.00 0.00 -0.01 0.00 8 6 0.00 0.03 0.00 -0.05 -0.16 0.00 0.00 0.00 0.00 9 1 0.04 -0.03 0.00 -0.33 0.26 0.00 0.03 -0.04 0.00 10 1 0.05 0.04 0.00 -0.35 -0.37 0.00 0.01 0.01 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.08 -0.13 0.00 -0.31 0.20 0.00 -0.01 0.01 0.00 13 1 0.00 -0.04 0.00 -0.33 -0.32 0.00 0.01 0.02 0.00 14 8 0.00 0.01 0.00 -0.02 0.02 0.00 0.02 -0.01 0.00 15 1 -0.46 -0.05 0.00 -0.05 0.00 0.00 0.44 0.06 0.00 16 1 -0.41 -0.37 -0.23 -0.10 -0.05 -0.07 -0.38 0.35 -0.36 17 1 -0.41 -0.37 0.23 -0.10 -0.05 0.07 -0.38 0.35 0.36 34 35 36 A" A' A' Frequencies -- 1488.3395 1540.6310 1649.7015 Red. masses -- 1.0455 2.4171 7.4163 Frc consts -- 1.3645 3.3802 11.8919 IR Inten -- 12.1259 10.8858 22.0403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 -0.01 -0.05 0.00 0.04 -0.06 0.00 3 6 0.00 0.00 0.00 0.02 0.15 0.00 0.39 0.04 0.00 4 6 0.00 0.00 0.00 -0.11 -0.05 0.00 -0.23 -0.19 0.00 5 6 0.00 0.00 0.00 0.12 -0.13 0.00 0.21 -0.02 0.00 6 6 0.00 0.00 0.00 -0.01 0.14 0.00 -0.37 -0.05 0.00 7 6 0.00 0.00 0.00 -0.10 -0.12 0.00 0.25 0.17 0.00 8 6 0.00 0.00 0.00 0.09 -0.06 0.00 -0.22 0.06 0.00 9 1 0.00 0.00 -0.01 -0.20 0.44 0.00 -0.02 -0.32 0.00 10 1 0.00 0.00 0.00 0.18 0.43 0.00 -0.01 -0.37 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.23 0.45 0.00 0.09 0.22 0.00 13 1 0.00 0.00 0.00 0.12 0.39 0.00 0.05 0.34 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 15 1 0.00 0.00 0.72 -0.02 0.00 0.00 0.02 0.00 0.00 16 1 -0.05 -0.48 0.06 0.00 -0.05 0.01 -0.03 0.02 -0.03 17 1 0.05 0.48 0.06 0.00 -0.05 -0.01 -0.03 0.02 0.03 37 38 39 A' A' A' Frequencies -- 1667.0848 1815.2099 3068.3300 Red. masses -- 5.8961 11.4123 1.0367 Frc consts -- 9.6545 22.1552 5.7503 IR Inten -- 97.2113 231.1819 1.3994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.05 0.00 0.00 0.05 0.01 0.00 2 6 -0.02 0.04 0.00 0.70 -0.32 0.00 0.00 0.00 0.00 3 6 0.08 -0.22 0.00 -0.10 -0.01 0.00 0.00 0.00 0.00 4 6 0.05 0.30 0.00 0.05 0.03 0.00 0.00 0.00 0.00 5 6 0.10 -0.29 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 6 6 -0.06 0.12 0.00 0.02 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 -0.25 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 8 6 -0.15 0.32 0.00 0.02 0.03 0.00 0.00 0.00 0.00 9 1 0.28 -0.39 0.00 0.05 -0.01 0.00 0.02 0.01 0.00 10 1 0.21 0.14 0.00 0.02 0.03 0.00 0.00 0.00 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.23 0.22 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 13 1 -0.28 -0.27 0.00 0.01 -0.09 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.45 0.22 0.00 0.00 0.00 0.00 15 1 -0.02 -0.01 0.00 0.26 0.06 0.00 0.11 -0.41 0.00 16 1 0.01 0.02 0.00 -0.15 0.00 -0.08 -0.34 0.14 0.52 17 1 0.01 0.02 0.00 -0.15 0.00 0.08 -0.34 0.14 -0.52 40 41 42 A" A' A' Frequencies -- 3135.7807 3182.3501 3201.4340 Red. masses -- 1.0999 1.1033 1.0890 Frc consts -- 6.3723 6.5831 6.5761 IR Inten -- 2.4368 5.7640 0.7550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.04 0.08 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 0.00 0.00 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 0.05 -0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.00 9 1 0.00 0.00 0.00 -0.04 -0.02 0.00 0.59 0.35 0.00 10 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.60 0.33 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.09 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.02 0.21 -0.88 0.00 0.01 -0.03 0.00 16 1 0.40 -0.16 -0.56 0.15 -0.05 -0.24 0.01 -0.01 -0.02 17 1 -0.40 0.16 -0.56 0.15 -0.05 0.24 0.01 -0.01 0.02 43 44 45 A' A' A' Frequencies -- 3204.7929 3214.5328 3228.4948 Red. masses -- 1.0903 1.0957 1.0948 Frc consts -- 6.5975 6.6708 6.7233 IR Inten -- 2.4029 0.5670 0.2218 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.04 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 5 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.07 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 -0.06 0.03 0.00 0.00 0.00 0.00 8 6 -0.01 -0.01 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 9 1 0.14 0.08 0.00 0.60 0.36 0.00 -0.04 -0.02 0.00 10 1 -0.11 0.06 0.00 0.62 -0.34 0.00 -0.03 0.01 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.21 -0.13 0.00 0.05 0.03 0.00 0.82 0.51 0.00 13 1 0.83 -0.46 0.00 -0.01 0.00 0.00 0.22 -0.13 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 0.01 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 35 and mass 78.91834 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 197.96803 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 486.536804840.493685315.84103 X -0.02184 0.99976 0.00000 Y 0.99976 0.02184 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17802 0.01789 0.01629 Rotational constants (GHZ): 3.70936 0.37284 0.33950 Zero-point vibrational energy 338594.8 (Joules/Mol) 80.92610 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.46 118.77 233.46 308.30 362.20 (Kelvin) 364.46 427.79 603.57 617.48 685.12 728.75 870.30 899.70 925.75 1067.64 1114.33 1220.10 1257.37 1402.73 1419.54 1464.19 1489.87 1522.03 1591.84 1603.69 1646.01 1745.21 1870.15 1906.04 1924.05 2010.73 2085.95 2124.53 2141.39 2216.62 2373.55 2398.56 2611.68 4414.64 4511.68 4578.69 4606.14 4610.98 4624.99 4645.08 Zero-point correction= 0.128964 (Hartree/Particle) Thermal correction to Energy= 0.138018 Thermal correction to Enthalpy= 0.138962 Thermal correction to Gibbs Free Energy= 0.093354 Sum of electronic and zero-point Energies= -2958.281654 Sum of electronic and thermal Energies= -2958.272600 Sum of electronic and thermal Enthalpies= -2958.271656 Sum of electronic and thermal Free Energies= -2958.317265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.607 33.407 95.991 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.754 Rotational 0.889 2.981 30.905 Vibrational 84.830 27.446 23.333 Vibration 1 0.598 1.968 4.139 Vibration 2 0.600 1.961 3.829 Vibration 3 0.622 1.889 2.523 Vibration 4 0.644 1.819 2.007 Vibration 5 0.664 1.760 1.718 Vibration 6 0.664 1.757 1.707 Vibration 7 0.691 1.679 1.432 Vibration 8 0.782 1.428 0.894 Vibration 9 0.791 1.407 0.861 Vibration 10 0.833 1.303 0.720 Vibration 11 0.862 1.236 0.642 Vibration 12 0.963 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.114935D-42 -42.939547 -98.871962 Total V=0 0.239678D+17 16.379627 37.715486 Vib (Bot) 0.828838D-57 -57.081530 -131.435081 Vib (Bot) 1 0.292449D+01 0.466050 1.073121 Vib (Bot) 2 0.249372D+01 0.396848 0.913776 Vib (Bot) 3 0.124506D+01 0.095190 0.219184 Vib (Bot) 4 0.925292D+00 -0.033721 -0.077645 Vib (Bot) 5 0.774651D+00 -0.110894 -0.255343 Vib (Bot) 6 0.769271D+00 -0.113921 -0.262312 Vib (Bot) 7 0.640572D+00 -0.193432 -0.445393 Vib (Bot) 8 0.418727D+00 -0.378069 -0.870536 Vib (Bot) 9 0.406248D+00 -0.391209 -0.900792 Vib (Bot) 10 0.352373D+00 -0.452998 -1.043066 Vib (Bot) 11 0.322605D+00 -0.491329 -1.131326 Vib (Bot) 12 0.245613D+00 -0.609748 -1.403997 Vib (V=0) 0.172840D+03 2.237645 5.152367 Vib (V=0) 1 0.346693D+01 0.539945 1.243268 Vib (V=0) 2 0.304335D+01 0.483352 1.112960 Vib (V=0) 3 0.184171D+01 0.265220 0.610692 Vib (V=0) 4 0.155174D+01 0.190820 0.439380 Vib (V=0) 5 0.142200D+01 0.152900 0.352064 Vib (V=0) 6 0.141748D+01 0.151518 0.348884 Vib (V=0) 7 0.131261D+01 0.118135 0.272017 Vib (V=0) 8 0.115217D+01 0.061518 0.141651 Vib (V=0) 9 0.114423D+01 0.058515 0.134735 Vib (V=0) 10 0.111169D+01 0.045984 0.105883 Vib (V=0) 11 0.109504D+01 0.039430 0.090792 Vib (V=0) 12 0.105707D+01 0.024103 0.055500 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109483D+09 8.039348 18.511282 Rotational 0.126659D+07 6.102635 14.051837 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069292 0.000000000 0.000032985 2 6 -0.000035579 0.000000000 0.000004125 3 6 0.000019204 0.000000000 -0.000034966 4 6 -0.000062294 0.000000000 -0.000042451 5 6 0.000043685 0.000000000 0.000044495 6 6 0.000040140 0.000000000 -0.000019509 7 6 0.000074865 0.000000000 0.000067773 8 6 -0.000108879 0.000000000 -0.000031660 9 1 0.000008689 0.000000000 -0.000010127 10 1 -0.000015541 0.000000000 -0.000026605 11 35 0.000001541 0.000000000 -0.000010824 12 1 -0.000013013 0.000000000 -0.000006980 13 1 0.000030169 0.000000000 0.000028067 14 8 0.000006775 0.000000000 0.000000938 15 1 -0.000011363 0.000000000 -0.000001735 16 1 -0.000023845 0.000001475 0.000003237 17 1 -0.000023845 -0.000001475 0.000003237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108879 RMS 0.000030642 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078491 RMS 0.000018151 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 --- 0.00222 0.00652 0.01680 0.01787 0.01857 Eigenvalues --- 0.02165 0.02375 0.02658 0.02857 0.02908 Eigenvalues --- 0.03133 0.03570 0.05509 0.05587 0.11189 Eigenvalues --- 0.11487 0.11840 0.12236 0.12591 0.13249 Eigenvalues --- 0.13449 0.15729 0.17919 0.19319 0.19443 Eigenvalues --- 0.20431 0.22250 0.24668 0.26782 0.29167 Eigenvalues --- 0.33668 0.34254 0.34565 0.35151 0.35651 Eigenvalues --- 0.36284 0.36713 0.37080 0.37630 0.43623 Eigenvalues --- 0.44262 0.48347 0.48382 0.53007 0.87655 Angle between quadratic step and forces= 37.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020099 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.29D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85338 -0.00002 0.00000 -0.00006 -0.00006 2.85333 R2 2.05335 0.00001 0.00000 0.00004 0.00004 2.05339 R3 2.06343 -0.00001 0.00000 -0.00003 -0.00003 2.06340 R4 2.06343 -0.00001 0.00000 -0.00003 -0.00003 2.06340 R5 2.83353 -0.00001 0.00000 -0.00003 -0.00003 2.83351 R6 2.28180 -0.00001 0.00000 -0.00003 -0.00003 2.28177 R7 2.63430 0.00001 0.00000 0.00003 0.00003 2.63433 R8 2.63045 -0.00003 0.00000 -0.00009 -0.00009 2.63036 R9 2.61445 0.00005 0.00000 0.00010 0.00010 2.61455 R10 2.04589 -0.00001 0.00000 -0.00003 -0.00003 2.04585 R11 2.62317 0.00003 0.00000 0.00007 0.00007 2.62324 R12 2.04376 0.00000 0.00000 -0.00002 -0.00002 2.04375 R13 2.61710 -0.00001 0.00000 -0.00006 -0.00006 2.61704 R14 3.58194 -0.00001 0.00000 -0.00005 -0.00005 3.58189 R15 2.62240 0.00008 0.00000 0.00021 0.00021 2.62261 R16 2.04336 0.00000 0.00000 -0.00001 -0.00001 2.04335 R17 2.04569 0.00001 0.00000 0.00001 0.00001 2.04571 A1 1.89720 0.00000 0.00000 0.00000 0.00000 1.89720 A2 1.92766 0.00000 0.00000 0.00005 0.00005 1.92771 A3 1.92766 0.00000 0.00000 0.00005 0.00005 1.92771 A4 1.91595 -0.00001 0.00000 -0.00015 -0.00015 1.91580 A5 1.91595 -0.00001 0.00000 -0.00015 -0.00015 1.91580 A6 1.87949 0.00001 0.00000 0.00019 0.00019 1.87968 A7 2.06896 -0.00006 0.00000 -0.00022 -0.00022 2.06874 A8 2.11404 0.00003 0.00000 0.00013 0.00013 2.11417 A9 2.10018 0.00003 0.00000 0.00009 0.00009 2.10027 A10 2.06633 0.00003 0.00000 0.00012 0.00012 2.06645 A11 2.13485 -0.00003 0.00000 -0.00005 -0.00005 2.13480 A12 2.08201 -0.00001 0.00000 -0.00007 -0.00007 2.08194 A13 2.10648 0.00000 0.00000 0.00003 0.00003 2.10650 A14 2.06763 0.00003 0.00000 0.00030 0.00030 2.06793 A15 2.10908 -0.00004 0.00000 -0.00033 -0.00033 2.10875 A16 2.07610 0.00001 0.00000 0.00005 0.00005 2.07616 A17 2.11095 -0.00002 0.00000 -0.00022 -0.00022 2.11073 A18 2.09613 0.00002 0.00000 0.00017 0.00017 2.09630 A19 2.12054 -0.00002 0.00000 -0.00010 -0.00010 2.12044 A20 2.08134 0.00001 0.00000 0.00003 0.00003 2.08137 A21 2.08131 0.00001 0.00000 0.00007 0.00007 2.08138 A22 2.07545 0.00001 0.00000 0.00004 0.00004 2.07549 A23 2.09802 0.00002 0.00000 0.00022 0.00022 2.09824 A24 2.10972 -0.00003 0.00000 -0.00026 -0.00026 2.10946 A25 2.10580 0.00001 0.00000 0.00005 0.00005 2.10585 A26 2.10424 0.00001 0.00000 0.00014 0.00014 2.10438 A27 2.07315 -0.00002 0.00000 -0.00019 -0.00019 2.07296 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 -1.03861 -0.00001 0.00000 -0.00015 -0.00015 -1.03876 D4 2.10299 -0.00001 0.00000 -0.00015 -0.00015 2.10283 D5 1.03861 0.00001 0.00000 0.00015 0.00015 1.03876 D6 -2.10299 0.00001 0.00000 0.00015 0.00015 -2.10283 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000789 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-5.807664D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4994 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2075 -DE/DX = 0.0 ! ! R7 R(3,4) 1.394 -DE/DX = 0.0 ! ! R8 R(3,8) 1.392 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3835 -DE/DX = 0.0001 ! ! R10 R(4,13) 1.0826 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3881 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0815 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3849 -DE/DX = 0.0 ! ! R14 R(6,11) 1.8955 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3877 -DE/DX = 0.0001 ! ! R16 R(7,10) 1.0813 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0825 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.7016 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.4469 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.4469 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.7756 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.7756 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.6869 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5427 -DE/DX = -0.0001 ! ! A8 A(1,2,14) 121.1258 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.3314 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.3917 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.3181 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.2902 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6922 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.4665 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.8414 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.952 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.9485 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0995 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.498 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.2517 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.2502 -DE/DX = 0.0 ! ! A22 A(6,7,8) 118.9143 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.2075 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.8782 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.6534 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.5641 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.7826 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.5078 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.4922 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.5078 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.4922 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-15\Freq\RM062X\6-311+G(2d,p)\C8H7Br1O1\ZDANOVSKAIA\ 18-May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/ 6-311+G(2d,p) Freq\\14. 1-(4-bromophenyl)-acetophenone\\0,1\C,-0.06573 88019,0.0000000074,-0.0504206726\C,-0.1204894989,0.0000000021,1.458530 782\C,1.1698658452,0.000000002,2.2222754829\C,1.1156473479,-0.00000000 29,3.615231859\C,2.2769896399,-0.0000000032,4.3671466843\C,3.501181448 8,0.0000000014,3.7127527402\C,3.5826208687,0.0000000063,2.330238753\C, 2.4094509605,0.0000000065,1.5890076341\H,2.4755927299,0.0000000104,0.5 084952916\H,4.547466592,0.0000000098,1.8420925991\Br,5.097651615,0.000 000001,4.7345802124\H,2.2397614655,-0.000000007,5.4480174251\H,0.14455 54864,-0.0000000064,4.0938571089\O,-1.1760811744,-0.0000000019,2.04480 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LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 2 hours 0 minutes 9.1 seconds. File lengths (MBytes): RWF= 337 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 21:24:15 2017.