Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379080/Gau-15455.inp" -scrdir="/scratch/webmo-13362/379080/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15456. 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 21-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; ------------------------------------- C6H10Br2 (R,R)-1,2-dibromocyclohexane ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 Br 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 Br 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 6 D12 0 H 2 B15 1 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.5214 B2 1.52172 B3 1.52067 B4 1.5207 B5 1.52076 B6 1.10693 B7 1.1084 B8 1.10833 B9 1.10672 B10 1.10807 B11 1.10674 B12 1.10851 B13 1.1068 B14 1.10799 B15 1.1066 B16 1.10836 B17 1.10713 A1 110.62391 A2 111.15965 A3 110.68638 A4 111.50155 A5 110.02257 A6 109.78912 A7 109.87439 A8 110.11344 A9 110.01178 A10 110.09002 A11 109.80141 A12 109.99944 A13 109.91443 A14 110.14989 A15 109.69326 A16 109.99664 D1 56.17419 D2 -57.01 D3 -55.35863 D4 177.57884 D5 -66.31241 D6 65.79043 D7 -178.01624 D8 64.68683 D9 -179.01134 D10 -65.58524 D11 178.29198 D12 66.18618 D13 -177.4745 D14 66.39263 D15 -177.63675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5214 estimate D2E/DX2 ! ! R2 R(1,6) 1.5208 estimate D2E/DX2 ! ! R3 R(1,17) 1.1084 estimate D2E/DX2 ! ! R4 R(1,18) 1.1071 estimate D2E/DX2 ! ! R5 R(2,3) 1.5217 estimate D2E/DX2 ! ! R6 R(2,15) 1.108 estimate D2E/DX2 ! ! R7 R(2,16) 1.1066 estimate D2E/DX2 ! ! R8 R(3,4) 1.5207 estimate D2E/DX2 ! ! R9 R(3,13) 1.1085 estimate D2E/DX2 ! ! R10 R(3,14) 1.1068 estimate D2E/DX2 ! ! R11 R(4,5) 1.5207 estimate D2E/DX2 ! ! R12 R(4,11) 1.1081 estimate D2E/DX2 ! ! R13 R(4,12) 1.1067 estimate D2E/DX2 ! ! R14 R(5,6) 1.5217 estimate D2E/DX2 ! ! R15 R(5,9) 1.1083 estimate D2E/DX2 ! ! R16 R(5,10) 1.1067 estimate D2E/DX2 ! ! R17 R(6,7) 1.1069 estimate D2E/DX2 ! ! R18 R(6,8) 1.1084 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.5015 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.6933 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.9966 estimate D2E/DX2 ! ! A4 A(6,1,17) 109.7222 estimate D2E/DX2 ! ! A5 A(6,1,18) 109.9726 estimate D2E/DX2 ! ! A6 A(17,1,18) 105.7954 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.6239 estimate D2E/DX2 ! ! A8 A(1,2,15) 109.9144 estimate D2E/DX2 ! ! A9 A(1,2,16) 110.1499 estimate D2E/DX2 ! ! A10 A(3,2,15) 109.9001 estimate D2E/DX2 ! ! A11 A(3,2,16) 110.229 estimate D2E/DX2 ! ! A12 A(15,2,16) 105.9196 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.1596 estimate D2E/DX2 ! ! A14 A(2,3,13) 109.8014 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.9994 estimate D2E/DX2 ! ! A16 A(4,3,13) 109.8501 estimate D2E/DX2 ! ! A17 A(4,3,14) 110.0269 estimate D2E/DX2 ! ! A18 A(13,3,14) 105.8679 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.6864 estimate D2E/DX2 ! ! A20 A(3,4,11) 110.0118 estimate D2E/DX2 ! ! A21 A(3,4,12) 110.09 estimate D2E/DX2 ! ! A22 A(5,4,11) 109.9368 estimate D2E/DX2 ! ! A23 A(5,4,12) 110.137 estimate D2E/DX2 ! ! A24 A(11,4,12) 105.8705 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.8481 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.8797 estimate D2E/DX2 ! ! A27 A(4,5,10) 110.1697 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.8744 estimate D2E/DX2 ! ! A29 A(6,5,10) 110.1134 estimate D2E/DX2 ! ! A30 A(9,5,10) 105.8363 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.1141 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.0226 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.7891 estimate D2E/DX2 ! ! A34 A(5,6,7) 110.072 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.8582 estimate D2E/DX2 ! ! A36 A(7,6,8) 105.8512 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.3586 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 66.1862 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -177.4745 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 66.3926 estimate D2E/DX2 ! ! D5 D(17,1,2,15) -172.0626 estimate D2E/DX2 ! ! D6 D(17,1,2,16) -55.7232 estimate D2E/DX2 ! ! D7 D(18,1,2,3) -177.6368 estimate D2E/DX2 ! ! D8 D(18,1,2,15) -56.0919 estimate D2E/DX2 ! ! D9 D(18,1,2,16) 60.2474 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.4188 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 177.5788 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -66.3124 estimate D2E/DX2 ! ! D13 D(17,1,6,5) -66.3157 estimate D2E/DX2 ! ! D14 D(17,1,6,7) 55.8443 estimate D2E/DX2 ! ! D15 D(17,1,6,8) 171.9531 estimate D2E/DX2 ! ! D16 D(18,1,6,5) 177.7107 estimate D2E/DX2 ! ! D17 D(18,1,6,7) -60.1292 estimate D2E/DX2 ! ! D18 D(18,1,6,8) 55.9795 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.1742 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -65.5852 estimate D2E/DX2 ! ! D21 D(1,2,3,14) 178.292 estimate D2E/DX2 ! ! D22 D(15,2,3,4) -65.379 estimate D2E/DX2 ! ! D23 D(15,2,3,13) 172.8615 estimate D2E/DX2 ! ! D24 D(15,2,3,14) 56.7387 estimate D2E/DX2 ! ! D25 D(16,2,3,4) 178.2437 estimate D2E/DX2 ! ! D26 D(16,2,3,13) 56.4843 estimate D2E/DX2 ! ! D27 D(16,2,3,14) -59.6385 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -57.01 estimate D2E/DX2 ! ! D29 D(2,3,4,11) 64.6868 estimate D2E/DX2 ! ! D30 D(2,3,4,12) -179.0113 estimate D2E/DX2 ! ! D31 D(13,3,4,5) 64.7211 estimate D2E/DX2 ! ! D32 D(13,3,4,11) -173.5821 estimate D2E/DX2 ! ! D33 D(13,3,4,12) -57.2803 estimate D2E/DX2 ! ! D34 D(14,3,4,5) -179.1119 estimate D2E/DX2 ! ! D35 D(14,3,4,11) -57.415 estimate D2E/DX2 ! ! D36 D(14,3,4,12) 58.8868 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 56.6125 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -65.0243 estimate D2E/DX2 ! ! D39 D(3,4,5,10) 178.7464 estimate D2E/DX2 ! ! D40 D(11,4,5,6) -65.1284 estimate D2E/DX2 ! ! D41 D(11,4,5,9) 173.2348 estimate D2E/DX2 ! ! D42 D(11,4,5,10) 57.0055 estimate D2E/DX2 ! ! D43 D(12,4,5,6) 178.5863 estimate D2E/DX2 ! ! D44 D(12,4,5,9) 56.9495 estimate D2E/DX2 ! ! D45 D(12,4,5,10) -59.2798 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -55.8495 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -177.9809 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 65.8414 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 65.7904 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -56.3409 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -172.5187 estimate D2E/DX2 ! ! D52 D(10,5,6,1) -178.0162 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 59.8524 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -56.3254 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 108. 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 1.521400 3 6 0 1.424200 0.000000 2.057400 4 6 0 2.216000 1.178100 1.511900 5 6 0 2.223600 1.162300 -0.008700 6 6 0 0.804300 1.164100 -0.557400 7 1 0 0.824400 1.115900 -1.663100 8 1 0 0.304300 2.120600 -0.305100 9 1 0 2.767500 0.268200 -0.373600 10 35 0 2.782700 2.035100 -0.396600 11 1 0 1.781000 2.129300 1.877700 12 35 0 3.252700 1.151000 1.898400 13 1 0 1.927500 -0.949700 1.786200 14 1 0 1.412300 0.031000 3.163700 15 1 0 -0.545000 0.887800 1.898800 16 1 0 -0.552300 -0.879900 1.902600 17 1 0 0.417900 -0.956200 -0.373500 18 1 0 -1.039500 0.042900 -0.378600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521400 0.000000 3 C 2.502247 1.521723 0.000000 4 C 2.929918 2.509714 1.520670 0.000000 5 C 2.509066 2.938800 2.501750 1.520701 0.000000 6 C 1.520764 2.514644 2.928581 2.505014 1.521673 7 H 2.165819 3.473602 3.930282 3.467138 2.167245 8 H 2.163938 2.815252 3.366382 2.800784 2.165619 9 H 2.805453 3.364820 2.790367 2.164990 1.108329 10 Br 3.470208 3.945095 3.465439 2.167480 1.106724 11 H 3.351363 2.798719 2.166453 1.108069 2.165523 12 Br 3.938119 3.470877 2.166447 1.106736 2.167073 13 H 2.794226 2.165019 1.108508 2.164718 2.787451 14 H 3.464758 2.166264 1.106798 2.165690 3.464415 15 H 2.165792 1.107991 2.165893 2.803050 3.373285 16 H 2.167751 1.106604 2.169041 3.471526 3.940719 17 H 1.108360 2.163239 2.799327 3.367957 2.807432 18 H 1.107131 2.166195 3.464932 3.932041 3.469539 6 7 8 9 10 6 C 0.000000 7 H 1.106933 0.000000 8 H 1.108399 1.767510 0.000000 9 H 2.165773 2.481339 3.082764 0.000000 10 Br 2.167617 2.506769 2.481562 1.767115 0.000000 11 H 2.795580 3.805171 2.635400 3.083055 2.486909 12 Br 3.467822 4.310702 3.806389 2.485305 2.503909 13 H 3.349954 4.169077 4.054017 2.617941 3.795394 14 H 3.937025 4.982031 4.198412 3.795434 4.309310 15 H 2.816003 3.822881 2.664260 4.064525 4.202231 16 H 3.474176 4.311930 3.822395 4.185725 4.990568 17 H 2.163053 2.474249 3.079656 2.649486 3.813225 18 H 2.165331 2.505073 2.475487 3.813664 4.310267 11 12 13 14 15 11 H 0.000000 12 Br 1.767314 0.000000 13 H 3.083841 2.486299 0.000000 14 H 2.488493 2.498491 1.767685 0.000000 15 H 2.636673 3.806810 3.082587 2.482962 0.000000 16 H 3.807912 4.313073 2.483511 2.505946 1.767719 17 H 4.055398 4.199751 2.635003 3.804626 3.080724 18 H 4.171232 4.983532 3.804563 4.308057 2.478898 16 17 18 16 H 0.000000 17 H 2.475427 0.000000 18 H 2.508545 1.766987 0.000000 Stoichiometry C6H10Br2 Framework group C1[X(C6H10Br2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514141 -0.719359 0.276919 2 6 0 -2.525419 0.694668 -0.284381 3 6 0 -1.271798 1.448097 0.135643 4 6 0 -0.015721 0.702999 -0.288073 5 6 0 -0.005153 -0.703826 0.289217 6 6 0 -1.253508 -1.468761 -0.125477 7 1 0 -1.250182 -2.477277 0.330797 8 1 0 -1.248020 -1.632413 -1.221714 9 1 0 0.058242 -0.657088 1.394744 10 35 0 0.901006 -1.245676 -0.042618 11 1 0 0.043834 0.658197 -1.393633 12 35 0 0.884121 1.256769 0.041299 13 1 0 -1.271041 1.592581 1.234695 14 1 0 -1.275960 2.464188 -0.303156 15 1 0 -2.592834 0.661383 -1.389819 16 1 0 -3.428856 1.233799 0.058711 17 1 0 -2.591085 -0.683165 1.382012 18 1 0 -3.409099 -1.271385 -0.069570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4032844 1.3619492 0.7219723 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1203.9960862055 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 170 RedAO= T EigKep= 6.04D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=108248984. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -5375.72421419 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0039 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89897-482.89887 -61.88141 -61.88058 -56.39697 Alpha occ. eigenvalues -- -56.39684 -56.39324 -56.39305 -56.39292 -56.39276 Alpha occ. eigenvalues -- -10.26616 -10.26592 -10.19154 -10.19137 -10.18328 Alpha occ. eigenvalues -- -10.18301 -8.63024 -8.62994 -6.59631 -6.59627 Alpha occ. eigenvalues -- -6.56265 -6.56261 -6.56170 -6.56165 -2.72475 Alpha occ. eigenvalues -- -2.72465 -2.69970 -2.69899 -2.69860 -2.69852 Alpha occ. eigenvalues -- -2.67459 -2.67444 -2.67431 -2.67425 -1.13063 Alpha occ. eigenvalues -- -1.02808 -0.82264 -0.74050 -0.70602 -0.66962 Alpha occ. eigenvalues -- -0.66371 -0.58186 -0.58138 -0.53191 -0.50667 Alpha occ. eigenvalues -- -0.46721 -0.45759 -0.42639 -0.40036 -0.40010 Alpha occ. eigenvalues -- -0.37881 -0.36450 -0.33705 -0.33382 -0.25763 Alpha occ. eigenvalues -- -0.22746 -0.19732 -0.18032 Alpha virt. eigenvalues -- 0.03981 0.07557 0.08813 0.09979 0.11401 Alpha virt. eigenvalues -- 0.13080 0.13513 0.15972 0.16098 0.16743 Alpha virt. eigenvalues -- 0.18495 0.19538 0.20856 0.22856 0.23359 Alpha virt. eigenvalues -- 0.23820 0.25168 0.27333 0.32491 0.33043 Alpha virt. eigenvalues -- 0.35602 0.37147 0.44963 0.46925 0.50159 Alpha virt. eigenvalues -- 0.51187 0.51859 0.53334 0.54761 0.55735 Alpha virt. eigenvalues -- 0.56568 0.57205 0.60605 0.65750 0.65793 Alpha virt. eigenvalues -- 0.66783 0.67973 0.69444 0.69554 0.72003 Alpha virt. eigenvalues -- 0.73340 0.75958 0.76642 0.77797 0.78341 Alpha virt. eigenvalues -- 0.79273 0.80926 0.83192 0.85466 0.86643 Alpha virt. eigenvalues -- 0.86933 0.88812 0.91662 0.91704 0.94705 Alpha virt. eigenvalues -- 0.95239 1.00970 1.01367 1.13346 1.14519 Alpha virt. eigenvalues -- 1.16337 1.23148 1.24533 1.41738 1.44731 Alpha virt. eigenvalues -- 1.52035 1.53250 1.58121 1.65021 1.67934 Alpha virt. eigenvalues -- 1.70521 1.71481 1.75354 1.78852 1.79352 Alpha virt. eigenvalues -- 1.83113 1.84267 1.88693 1.89704 1.94749 Alpha virt. eigenvalues -- 1.94798 2.01415 2.02239 2.05760 2.07192 Alpha virt. eigenvalues -- 2.11118 2.13867 2.20292 2.30112 2.33015 Alpha virt. eigenvalues -- 2.36100 2.36148 2.38053 2.38316 2.39137 Alpha virt. eigenvalues -- 2.46541 2.54848 2.59475 2.66128 2.67041 Alpha virt. eigenvalues -- 2.73611 2.76944 4.16856 4.26686 4.31159 Alpha virt. eigenvalues -- 4.55471 4.59979 4.69991 8.75999 8.82141 Alpha virt. eigenvalues -- 76.15669 76.75831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.069280 0.381728 -0.041030 -0.002699 -0.055089 0.282395 2 C 0.381728 5.066818 0.281686 -0.054221 -0.003155 -0.040206 3 C -0.041030 0.281686 5.413253 0.396736 -0.095096 -0.026963 4 C -0.002699 -0.054221 0.396736 5.861274 0.344684 -0.095288 5 C -0.055089 -0.003155 -0.095096 0.344684 5.863859 0.397253 6 C 0.282395 -0.040206 -0.026963 -0.095288 0.397253 5.410740 7 H -0.029699 0.004944 -0.000245 0.005117 -0.028698 0.363427 8 H -0.029558 -0.004421 0.000210 -0.009883 -0.041684 0.364939 9 H 0.005352 0.000186 0.001018 -0.064331 0.369196 -0.058816 10 Br 0.022930 -0.001288 0.022918 -0.251441 -0.052965 -0.250252 11 H 0.000032 0.005647 -0.059226 0.369750 -0.064384 0.001391 12 Br -0.001346 0.022911 -0.249779 -0.051667 -0.251984 0.022938 13 H -0.004791 -0.029080 0.364611 -0.041444 -0.009880 0.000215 14 H 0.005073 -0.030301 0.364170 -0.029459 0.005134 -0.000240 15 H -0.041058 0.378293 -0.040384 -0.006255 -0.000661 -0.003280 16 H -0.031299 0.353140 -0.024446 0.006032 -0.000245 0.004807 17 H 0.377930 -0.041244 -0.003509 -0.000802 -0.006092 -0.040314 18 H 0.352358 -0.031935 0.004942 -0.000235 0.006141 -0.024631 7 8 9 10 11 12 1 C -0.029699 -0.029558 0.005352 0.022930 0.000032 -0.001346 2 C 0.004944 -0.004421 0.000186 -0.001288 0.005647 0.022911 3 C -0.000245 0.000210 0.001018 0.022918 -0.059226 -0.249779 4 C 0.005117 -0.009883 -0.064331 -0.251441 0.369750 -0.051667 5 C -0.028698 -0.041684 0.369196 -0.052965 -0.064384 -0.251984 6 C 0.363427 0.364939 -0.058816 -0.250252 0.001391 0.022938 7 H 0.581865 -0.035698 -0.004679 0.000568 -0.000125 -0.001248 8 H -0.035698 0.570946 0.005902 0.015335 0.004785 0.000204 9 H -0.004679 0.005902 0.819778 -0.232284 0.008206 0.014117 10 Br 0.000568 0.015335 -0.232284 35.430005 0.014236 0.031306 11 H -0.000125 0.004785 0.008206 0.014236 0.818573 -0.231951 12 Br -0.001248 0.000204 0.014117 0.031306 -0.231951 35.429071 13 H -0.000015 0.000110 0.005026 0.000246 0.005864 0.015102 14 H 0.000014 -0.000012 -0.000132 -0.001265 -0.004683 0.000447 15 H -0.000014 0.004057 0.000034 -0.000616 0.003056 0.000386 16 H -0.000164 -0.000040 -0.000103 0.000054 -0.000051 -0.001311 17 H -0.004068 0.005237 0.002916 0.000367 0.000037 -0.000615 18 H -0.001563 -0.004528 -0.000062 -0.001328 -0.000108 0.000053 13 14 15 16 17 18 1 C -0.004791 0.005073 -0.041058 -0.031299 0.377930 0.352358 2 C -0.029080 -0.030301 0.378293 0.353140 -0.041244 -0.031935 3 C 0.364611 0.364170 -0.040384 -0.024446 -0.003509 0.004942 4 C -0.041444 -0.029459 -0.006255 0.006032 -0.000802 -0.000235 5 C -0.009880 0.005134 -0.000661 -0.000245 -0.006092 0.006141 6 C 0.000215 -0.000240 -0.003280 0.004807 -0.040314 -0.024631 7 H -0.000015 0.000014 -0.000014 -0.000164 -0.004068 -0.001563 8 H 0.000110 -0.000012 0.004057 -0.000040 0.005237 -0.004528 9 H 0.005026 -0.000132 0.000034 -0.000103 0.002916 -0.000062 10 Br 0.000246 -0.001265 -0.000616 0.000054 0.000367 -0.001328 11 H 0.005864 -0.004683 0.003056 -0.000051 0.000037 -0.000108 12 Br 0.015102 0.000447 0.000386 -0.001311 -0.000615 0.000053 13 H 0.570605 -0.035750 0.005192 -0.004385 0.004247 -0.000030 14 H -0.035750 0.582813 -0.003842 -0.001596 -0.000006 -0.000170 15 H 0.005192 -0.003842 0.610259 -0.036761 0.005826 -0.004109 16 H -0.004385 -0.001596 -0.036761 0.615690 -0.004213 -0.003881 17 H 0.004247 -0.000006 0.005826 -0.004213 0.611118 -0.036459 18 H -0.000030 -0.000170 -0.004109 -0.003881 -0.036459 0.617462 Mulliken charges: 1 1 C -0.260509 2 C -0.259500 3 C -0.308865 4 C -0.375867 5 C -0.376334 6 C -0.308114 7 H 0.150283 8 H 0.154100 9 H 0.128676 10 Br 0.253474 11 H 0.128950 12 Br 0.253366 13 H 0.154158 14 H 0.149806 15 H 0.129877 16 H 0.128772 17 H 0.129645 18 H 0.128083 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002781 2 C -0.000852 3 C -0.004901 4 C -0.246917 5 C -0.247658 6 C -0.003731 10 Br 0.253474 12 Br 0.253366 Electronic spatial extent (au): = 1510.3690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4995 Y= -0.0183 Z= 0.0059 Tot= 2.4995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.1298 YY= -74.0035 ZZ= -71.1125 XY= -0.0204 XZ= 0.0136 YZ= -1.5801 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3812 YY= -0.2549 ZZ= 2.6361 XY= -0.0204 XZ= 0.0136 YZ= -1.5801 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.1463 YYY= 0.1534 ZZZ= -0.0446 XYY= 11.3074 XXY= 0.2921 XXZ= 0.0057 XZZ= 18.8754 YZZ= 0.1042 YYZ= -0.0061 XYZ= -1.4566 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -949.0559 YYYY= -707.3563 ZZZZ= -135.8896 XXXY= -0.8128 XXXZ= -0.1120 YYYX= -0.2964 YYYZ= -2.2156 ZZZX= -0.0153 ZZZY= -1.7231 XXYY= -273.9381 XXZZ= -179.0636 YYZZ= -138.8673 XXYZ= 5.9711 YYXZ= 0.0627 ZZXY= -0.1428 N-N= 1.203996086206D+03 E-N=-1.521918573940D+04 KE= 5.354861892627D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.020386681 -0.008577676 -0.012162874 2 6 -0.015544321 -0.010762267 0.010634926 3 6 -0.089718587 -0.030029261 -0.004500914 4 6 -2.519744017 0.006336939 -0.813395949 5 6 -1.408274722 -2.088438404 0.816145911 6 6 -0.074251601 -0.056741659 0.006567927 7 1 0.005813058 0.000751226 0.006268885 8 1 0.010497457 -0.002966796 0.001717925 9 1 -0.033751138 -0.062833428 0.032283906 10 35 1.473959179 2.296352048 -1.057523417 11 1 -0.070999501 0.007319184 -0.032112125 12 35 2.729073526 -0.068366360 1.053772267 13 1 0.003222766 0.010368978 -0.001525338 14 1 0.003923743 0.004436535 -0.006093390 15 1 0.003486931 -0.003669947 -0.001851561 16 1 0.000323300 0.003932642 -0.002202215 17 1 -0.001158597 0.004992701 0.001965538 18 1 0.003529205 -0.002104455 0.002010499 ------------------------------------------------------------------- Cartesian Forces: Max 2.729073526 RMS 0.759877733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.926258424 RMS 0.399126601 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00677 0.00685 0.00791 0.02057 0.02122 Eigenvalues --- 0.03894 0.04200 0.04302 0.04833 0.04854 Eigenvalues --- 0.04860 0.04973 0.05588 0.05622 0.06074 Eigenvalues --- 0.06306 0.08097 0.08180 0.08186 0.08218 Eigenvalues --- 0.08246 0.08516 0.09377 0.10357 0.12083 Eigenvalues --- 0.13099 0.15401 0.17433 0.17472 0.22337 Eigenvalues --- 0.28621 0.28843 0.28938 0.30204 0.30266 Eigenvalues --- 0.30298 0.32758 0.32770 0.32774 0.32778 Eigenvalues --- 0.32805 0.32814 0.32906 0.32927 0.32941 Eigenvalues --- 0.32962 7.31359 7.31433 RFO step: Lambda=-1.89689340D+00 EMin= 6.77045988D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.03263629 RMS(Int)= 0.00078084 Iteration 2 RMS(Cart)= 0.00079487 RMS(Int)= 0.00002933 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00002932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87503 -0.00032 0.00000 -0.00035 -0.00040 2.87463 R2 2.87383 0.01081 0.00000 0.00306 0.00305 2.87687 R3 2.09450 -0.00541 0.00000 -0.00157 -0.00157 2.09292 R4 2.09217 -0.00408 0.00000 -0.00119 -0.00119 2.09099 R5 2.87564 0.01054 0.00000 0.00299 0.00297 2.87861 R6 2.09380 -0.00529 0.00000 -0.00154 -0.00154 2.09226 R7 2.09118 -0.00405 0.00000 -0.00118 -0.00118 2.09000 R8 2.87365 0.06709 0.00000 0.01984 0.01985 2.89350 R9 2.09478 -0.00704 0.00000 -0.00205 -0.00205 2.09273 R10 2.09155 -0.00601 0.00000 -0.00175 -0.00175 2.08980 R11 2.87371 0.20199 0.00000 0.05964 0.05969 2.93340 R12 2.09395 0.02355 0.00000 0.00685 0.00685 2.10079 R13 2.09143 2.92606 0.00000 0.20548 0.20548 2.29690 R14 2.87554 0.06661 0.00000 0.01971 0.01972 2.89527 R15 2.09444 0.02349 0.00000 0.00683 0.00683 2.10127 R16 2.09141 2.92626 0.00000 0.20547 0.20547 2.29688 R17 2.09180 -0.00619 0.00000 -0.00180 -0.00180 2.09000 R18 2.09457 -0.00690 0.00000 -0.00200 -0.00200 2.09256 A1 1.94607 0.01425 0.00000 0.00391 0.00385 1.94992 A2 1.91451 -0.00183 0.00000 -0.00047 -0.00046 1.91404 A3 1.91980 -0.00745 0.00000 -0.00209 -0.00206 1.91774 A4 1.91501 -0.00833 0.00000 -0.00235 -0.00232 1.91269 A5 1.91938 0.00047 0.00000 0.00025 0.00026 1.91965 A6 1.84648 0.00211 0.00000 0.00053 0.00052 1.84700 A7 1.93075 0.01624 0.00000 0.00453 0.00447 1.93522 A8 1.91837 -0.00213 0.00000 -0.00057 -0.00055 1.91781 A9 1.92248 -0.00834 0.00000 -0.00237 -0.00234 1.92014 A10 1.91812 -0.00906 0.00000 -0.00257 -0.00255 1.91557 A11 1.92386 -0.00004 0.00000 0.00009 0.00010 1.92396 A12 1.84865 0.00253 0.00000 0.00066 0.00065 1.84930 A13 1.94010 0.02946 0.00000 0.00951 0.00953 1.94963 A14 1.91640 0.00021 0.00000 0.00010 0.00011 1.91651 A15 1.91985 -0.01088 0.00000 -0.00348 -0.00348 1.91637 A16 1.91725 -0.01201 0.00000 -0.00391 -0.00394 1.91330 A17 1.92033 -0.01437 0.00000 -0.00460 -0.00459 1.91574 A18 1.84774 0.00617 0.00000 0.00192 0.00191 1.84965 A19 1.93184 -0.02788 0.00000 -0.00817 -0.00815 1.92369 A20 1.92007 -0.01292 0.00000 -0.00460 -0.00472 1.91535 A21 1.92143 0.00976 0.00000 0.00302 0.00302 1.92446 A22 1.91876 -0.02115 0.00000 -0.00731 -0.00740 1.91136 A23 1.92225 0.04321 0.00000 0.01373 0.01372 1.93598 A24 1.84779 0.01078 0.00000 0.00387 0.00391 1.85170 A25 1.93467 -0.02883 0.00000 -0.00845 -0.00843 1.92624 A26 1.91776 -0.02068 0.00000 -0.00716 -0.00726 1.91051 A27 1.92282 0.04330 0.00000 0.01375 0.01374 1.93657 A28 1.91767 -0.01247 0.00000 -0.00446 -0.00458 1.91309 A29 1.92184 0.00964 0.00000 0.00297 0.00297 1.92482 A30 1.84719 0.01082 0.00000 0.00389 0.00393 1.85112 A31 1.93931 0.03088 0.00000 0.00993 0.00995 1.94926 A32 1.92026 -0.01172 0.00000 -0.00373 -0.00374 1.91652 A33 1.91618 0.00022 0.00000 0.00011 0.00012 1.91630 A34 1.92112 -0.01458 0.00000 -0.00466 -0.00465 1.91647 A35 1.91739 -0.01272 0.00000 -0.00413 -0.00416 1.91323 A36 1.84745 0.00644 0.00000 0.00200 0.00199 1.84944 D1 -0.96619 0.00730 0.00000 0.00217 0.00217 -0.96402 D2 1.15517 0.00518 0.00000 0.00154 0.00153 1.15670 D3 -3.09751 0.00211 0.00000 0.00063 0.00063 -3.09689 D4 1.15877 0.00500 0.00000 0.00149 0.00147 1.16024 D5 -3.00306 0.00288 0.00000 0.00086 0.00084 -3.00222 D6 -0.97255 -0.00019 0.00000 -0.00006 -0.00006 -0.97262 D7 -3.10035 0.00220 0.00000 0.00065 0.00065 -3.09969 D8 -0.97899 0.00008 0.00000 0.00003 0.00002 -0.97897 D9 1.05152 -0.00299 0.00000 -0.00089 -0.00088 1.05063 D10 0.96724 0.00562 0.00000 0.00173 0.00171 0.96895 D11 3.09934 -0.00007 0.00000 -0.00004 -0.00005 3.09928 D12 -1.15737 0.00107 0.00000 0.00028 0.00026 -1.15711 D13 -1.15743 0.00416 0.00000 0.00133 0.00133 -1.15609 D14 0.97467 -0.00154 0.00000 -0.00044 -0.00044 0.97423 D15 3.00115 -0.00040 0.00000 -0.00012 -0.00012 3.00102 D16 3.10164 0.00616 0.00000 0.00190 0.00189 3.10353 D17 -1.04945 0.00046 0.00000 0.00013 0.00012 -1.04933 D18 0.97703 0.00160 0.00000 0.00045 0.00044 0.97746 D19 0.98042 0.00598 0.00000 0.00184 0.00183 0.98225 D20 -1.14468 0.00145 0.00000 0.00040 0.00038 -1.14430 D21 3.11178 0.00015 0.00000 0.00003 0.00002 3.11180 D22 -1.14108 0.00402 0.00000 0.00129 0.00129 -1.13979 D23 3.01700 -0.00051 0.00000 -0.00016 -0.00016 3.01684 D24 0.99028 -0.00181 0.00000 -0.00052 -0.00052 0.98976 D25 3.11094 0.00632 0.00000 0.00195 0.00194 3.11288 D26 0.98584 0.00179 0.00000 0.00051 0.00050 0.98633 D27 -1.04089 0.00049 0.00000 0.00014 0.00014 -1.04075 D28 -0.99501 0.02300 0.00000 0.00758 0.00755 -0.98746 D29 1.12900 -0.03066 0.00000 -0.01008 -0.01006 1.11893 D30 -3.12434 -0.01942 0.00000 -0.00631 -0.00632 -3.13066 D31 1.12960 0.03468 0.00000 0.01137 0.01134 1.14093 D32 -3.02958 -0.01899 0.00000 -0.00629 -0.00628 -3.03586 D33 -0.99973 -0.00775 0.00000 -0.00252 -0.00254 -1.00227 D34 -3.12609 0.02680 0.00000 0.00874 0.00872 -3.11738 D35 -1.00208 -0.02686 0.00000 -0.00892 -0.00890 -1.01098 D36 1.02777 -0.01562 0.00000 -0.00515 -0.00516 1.02261 D37 0.98807 -0.05195 0.00000 -0.01708 -0.01702 0.97105 D38 -1.13489 -0.00342 0.00000 -0.00111 -0.00111 -1.13600 D39 3.11971 -0.02971 0.00000 -0.00965 -0.00962 3.11010 D40 -1.13671 -0.00318 0.00000 -0.00103 -0.00103 -1.13773 D41 3.02352 0.04535 0.00000 0.01495 0.01488 3.03840 D42 0.99493 0.01907 0.00000 0.00640 0.00637 1.00131 D43 3.11692 -0.02914 0.00000 -0.00947 -0.00944 3.10748 D44 0.99396 0.01938 0.00000 0.00650 0.00648 1.00043 D45 -1.03463 -0.00690 0.00000 -0.00204 -0.00203 -1.03666 D46 -0.97476 0.02227 0.00000 0.00735 0.00731 -0.96744 D47 -3.10635 0.02629 0.00000 0.00858 0.00855 -3.09780 D48 1.14915 0.03440 0.00000 0.01128 0.01125 1.16039 D49 1.14826 -0.03107 0.00000 -0.01021 -0.01020 1.13806 D50 -0.98333 -0.02705 0.00000 -0.00898 -0.00896 -0.99229 D51 -3.01102 -0.01894 0.00000 -0.00628 -0.00627 -3.01729 D52 -3.10697 -0.01963 0.00000 -0.00638 -0.00639 -3.11336 D53 1.04462 -0.01560 0.00000 -0.00515 -0.00515 1.03947 D54 -0.98306 -0.00750 0.00000 -0.00244 -0.00246 -0.98552 Item Value Threshold Converged? Maximum Force 2.926258 0.000450 NO RMS Force 0.399127 0.000300 NO Maximum Displacement 0.190937 0.001800 NO RMS Displacement 0.033368 0.001200 NO Predicted change in Energy=-9.172889D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012462 -0.006256 -0.000003 2 6 0 -0.011959 -0.006722 1.521187 3 6 0 1.411478 -0.005456 2.063642 4 6 0 2.220688 1.178780 1.527672 5 6 0 2.226837 1.165739 -0.024549 6 6 0 0.792625 1.156540 -0.563356 7 1 0 0.807608 1.101738 -1.667877 8 1 0 0.295085 2.113502 -0.312612 9 1 0 2.766877 0.263192 -0.385358 10 35 0 2.836272 2.120730 -0.464910 11 1 0 1.776399 2.131528 1.889247 12 35 0 3.353739 1.147440 1.966508 13 1 0 1.916589 -0.953436 1.794221 14 1 0 1.391132 0.025177 3.168904 15 1 0 -0.556876 0.880284 1.898185 16 1 0 -0.564765 -0.886704 1.899653 17 1 0 0.404623 -0.961977 -0.373169 18 1 0 -1.052290 0.036401 -0.375885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521190 0.000000 3 C 2.507236 1.523296 0.000000 4 C 2.953821 2.527879 1.531177 0.000000 5 C 2.527575 2.962461 2.529239 1.552287 0.000000 6 C 1.522376 2.519099 2.938424 2.532243 1.532110 7 H 2.163786 3.474263 3.938879 3.494890 2.172287 8 H 2.164644 2.820008 3.373856 2.822817 2.170922 9 H 2.818834 3.380784 2.811918 2.190048 1.111944 10 Br 3.585456 4.072230 3.597816 2.288360 1.215457 11 H 3.367404 2.811727 2.174922 1.111691 2.190492 12 Br 4.065647 3.585851 2.260749 1.215469 2.287914 13 H 2.799576 2.165667 1.107425 2.170224 2.809819 14 H 3.465982 2.164406 1.105874 2.170854 3.492481 15 H 2.164591 1.107178 2.164793 2.818020 3.395209 16 H 2.165391 1.105982 2.170028 3.487598 3.963346 17 H 1.107527 2.162091 2.804770 3.390299 2.822973 18 H 1.106503 2.164031 3.467448 3.954863 3.485902 6 7 8 9 10 6 C 0.000000 7 H 1.105980 0.000000 8 H 1.107338 1.767227 0.000000 9 H 2.174264 2.487317 3.088479 0.000000 10 Br 2.261824 2.569232 2.545758 1.860535 0.000000 11 H 2.816678 3.827812 2.653827 3.105730 2.581763 12 Br 3.599945 4.437750 3.934848 2.580228 2.669617 13 H 3.357598 4.176087 4.058834 2.636994 3.924281 14 H 3.945626 4.989382 4.205161 3.818653 4.436708 15 H 2.820755 3.824612 2.671008 4.079547 4.316987 16 H 3.476171 4.308662 3.825531 4.200401 5.118873 17 H 2.162136 2.469328 3.078025 2.661096 3.927393 18 H 2.166465 2.502680 2.476645 3.825907 4.412853 11 12 13 14 15 11 H 0.000000 12 Br 1.860753 0.000000 13 H 3.089610 2.551228 0.000000 14 H 2.494528 2.560676 1.767355 0.000000 15 H 2.647614 3.920325 3.080806 2.478037 0.000000 16 H 3.819801 4.415527 2.484489 2.503609 1.767006 17 H 4.070635 4.315208 2.642668 3.807093 3.078548 18 H 4.185912 5.112173 3.808331 4.305342 2.475675 16 17 18 16 H 0.000000 17 H 2.472064 0.000000 18 H 2.503572 1.766172 0.000000 Stoichiometry C6H10Br2 Framework group C1[X(C6H10Br2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.576984 -0.718091 0.285000 2 6 0 -2.588823 0.689091 -0.292683 3 6 0 -1.335877 1.453739 0.114589 4 6 0 -0.061084 0.714356 -0.301005 5 6 0 -0.049470 -0.715808 0.302395 6 6 0 -1.315683 -1.476441 -0.104426 7 1 0 -1.319432 -2.477025 0.366754 8 1 0 -1.307503 -1.654471 -1.197328 9 1 0 0.006297 -0.649789 1.410975 10 35 0 0.940538 -1.327572 -0.048270 11 1 0 -0.008750 0.650085 -1.409602 12 35 0 0.921010 1.340274 0.046965 13 1 0 -1.333007 1.612912 1.210512 14 1 0 -1.348218 2.462046 -0.339418 15 1 0 -2.656322 0.642305 -1.396810 16 1 0 -3.493119 1.229169 0.044603 17 1 0 -2.654639 -0.668586 1.388691 18 1 0 -3.471962 -1.272295 -0.055913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2797056 1.2760166 0.6657171 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1149.2122825492 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 170 RedAO= T EigKep= 6.50D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379080/Gau-15456.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001892 0.000041 -0.000303 Ang= 0.22 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=108248984. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -5376.69933009 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.016234645 -0.007211417 -0.010696242 2 6 -0.012227071 -0.008175515 0.009221360 3 6 -0.063847624 -0.018420827 -0.002557342 4 6 -1.533802821 0.002050827 -0.516448100 5 6 -0.858477336 -1.270505995 0.517938530 6 6 -0.050282056 -0.041809836 0.004513208 7 1 0.004439587 0.001262160 0.005527934 8 1 0.008702318 -0.002555338 0.001242820 9 1 -0.027886746 -0.042368373 0.027937012 10 35 0.905500350 1.417086617 -0.670085963 11 1 -0.050793246 0.000695033 -0.027754362 12 35 1.681851873 -0.045233771 0.667693243 13 1 0.002610028 0.008647508 -0.001082793 14 1 0.003554023 0.003014818 -0.005389276 15 1 0.002971620 -0.003194928 -0.001813750 16 1 0.001086608 0.003813923 -0.001668737 17 1 -0.001036118 0.004299137 0.001926578 18 1 0.003871256 -0.001394024 0.001495880 ------------------------------------------------------------------- Cartesian Forces: Max 1.681851873 RMS 0.467633455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.810205832 RMS 0.246929285 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.75D-01 DEPred=-9.17D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0949D-01 Trust test= 1.06D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04142162 RMS(Int)= 0.02862578 Iteration 2 RMS(Cart)= 0.02619991 RMS(Int)= 0.00141485 Iteration 3 RMS(Cart)= 0.00135244 RMS(Int)= 0.00017459 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00017459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87463 0.00101 -0.00079 0.00000 -0.00108 2.87355 R2 2.87687 0.00785 0.00609 0.00000 0.00600 2.88288 R3 2.09292 -0.00475 -0.00315 0.00000 -0.00315 2.08978 R4 2.09099 -0.00420 -0.00237 0.00000 -0.00237 2.08862 R5 2.87861 0.00755 0.00594 0.00000 0.00586 2.88447 R6 2.09226 -0.00464 -0.00308 0.00000 -0.00308 2.08919 R7 2.09000 -0.00415 -0.00235 0.00000 -0.00235 2.08765 R8 2.89350 0.04456 0.03971 0.00000 0.03978 2.93329 R9 2.09273 -0.00595 -0.00409 0.00000 -0.00409 2.08864 R10 2.08980 -0.00537 -0.00349 0.00000 -0.00349 2.08630 R11 2.93340 0.11860 0.11938 0.00000 0.11967 3.05306 R12 2.10079 0.01187 0.01369 0.00000 0.01369 2.11448 R13 2.29690 1.81004 0.41095 0.00000 0.41095 2.70786 R14 2.89527 0.04424 0.03945 0.00000 0.03952 2.93479 R15 2.10127 0.01178 0.01366 0.00000 0.01366 2.11493 R16 2.29688 1.81021 0.41095 0.00000 0.41095 2.70783 R17 2.09000 -0.00552 -0.00360 0.00000 -0.00360 2.08640 R18 2.09256 -0.00584 -0.00401 0.00000 -0.00401 2.08856 A1 1.94992 0.00674 0.00771 0.00000 0.00735 1.95728 A2 1.91404 -0.00079 -0.00093 0.00000 -0.00087 1.91317 A3 1.91774 -0.00363 -0.00413 0.00000 -0.00397 1.91377 A4 1.91269 -0.00460 -0.00465 0.00000 -0.00450 1.90819 A5 1.91965 0.00090 0.00052 0.00000 0.00060 1.92025 A6 1.84700 0.00100 0.00105 0.00000 0.00098 1.84799 A7 1.93522 0.00863 0.00895 0.00000 0.00859 1.94381 A8 1.91781 -0.00110 -0.00111 0.00000 -0.00105 1.91677 A9 1.92014 -0.00446 -0.00469 0.00000 -0.00453 1.91561 A10 1.91557 -0.00528 -0.00510 0.00000 -0.00495 1.91061 A11 1.92396 0.00040 0.00020 0.00000 0.00028 1.92424 A12 1.84930 0.00138 0.00130 0.00000 0.00123 1.85053 A13 1.94963 0.02078 0.01905 0.00000 0.01918 1.96881 A14 1.91651 0.00023 0.00022 0.00000 0.00026 1.91677 A15 1.91637 -0.00674 -0.00696 0.00000 -0.00696 1.90941 A16 1.91330 -0.00948 -0.00788 0.00000 -0.00806 1.90524 A17 1.91574 -0.01009 -0.00918 0.00000 -0.00914 1.90660 A18 1.84965 0.00428 0.00381 0.00000 0.00376 1.85341 A19 1.92369 -0.01608 -0.01629 0.00000 -0.01616 1.90753 A20 1.91535 -0.01066 -0.00943 0.00000 -0.01014 1.90521 A21 1.92446 0.00919 0.00604 0.00000 0.00603 1.93048 A22 1.91136 -0.01759 -0.01480 0.00000 -0.01535 1.89601 A23 1.93598 0.02502 0.02745 0.00000 0.02738 1.96336 A24 1.85170 0.01061 0.00782 0.00000 0.00807 1.85977 A25 1.92624 -0.01683 -0.01686 0.00000 -0.01672 1.90952 A26 1.91051 -0.01721 -0.01451 0.00000 -0.01506 1.89545 A27 1.93657 0.02509 0.02749 0.00000 0.02743 1.96399 A28 1.91309 -0.01027 -0.00915 0.00000 -0.00986 1.90323 A29 1.92482 0.00911 0.00595 0.00000 0.00594 1.93076 A30 1.85112 0.01060 0.00785 0.00000 0.00809 1.85921 A31 1.94926 0.02196 0.01991 0.00000 0.02003 1.96929 A32 1.91652 -0.00749 -0.00747 0.00000 -0.00747 1.90905 A33 1.91630 0.00028 0.00024 0.00000 0.00029 1.91659 A34 1.91647 -0.01026 -0.00930 0.00000 -0.00925 1.90722 A35 1.91323 -0.01007 -0.00832 0.00000 -0.00851 1.90472 A36 1.84944 0.00450 0.00397 0.00000 0.00391 1.85335 D1 -0.96402 0.00491 0.00433 0.00000 0.00428 -0.95974 D2 1.15670 0.00321 0.00307 0.00000 0.00300 1.15971 D3 -3.09689 0.00165 0.00126 0.00000 0.00126 -3.09563 D4 1.16024 0.00303 0.00295 0.00000 0.00288 1.16313 D5 -3.00222 0.00134 0.00168 0.00000 0.00160 -3.00061 D6 -0.97262 -0.00022 -0.00013 0.00000 -0.00014 -0.97276 D7 -3.09969 0.00171 0.00131 0.00000 0.00130 -3.09839 D8 -0.97897 0.00002 0.00004 0.00000 0.00003 -0.97894 D9 1.05063 -0.00154 -0.00177 0.00000 -0.00172 1.04891 D10 0.96895 0.00291 0.00343 0.00000 0.00335 0.97230 D11 3.09928 -0.00051 -0.00011 0.00000 -0.00018 3.09910 D12 -1.15711 0.00077 0.00052 0.00000 0.00040 -1.15671 D13 -1.15609 0.00259 0.00267 0.00000 0.00268 -1.15342 D14 0.97423 -0.00083 -0.00087 0.00000 -0.00085 0.97338 D15 3.00102 0.00045 -0.00025 0.00000 -0.00027 3.00076 D16 3.10353 0.00352 0.00379 0.00000 0.00374 3.10727 D17 -1.04933 0.00010 0.00025 0.00000 0.00021 -1.04912 D18 0.97746 0.00138 0.00087 0.00000 0.00080 0.97826 D19 0.98225 0.00320 0.00366 0.00000 0.00357 0.98583 D20 -1.14430 0.00111 0.00076 0.00000 0.00065 -1.14365 D21 3.11180 -0.00030 0.00004 0.00000 -0.00003 3.11177 D22 -1.13979 0.00244 0.00258 0.00000 0.00259 -1.13720 D23 3.01684 0.00036 -0.00032 0.00000 -0.00033 3.01651 D24 0.98976 -0.00106 -0.00104 0.00000 -0.00102 0.98874 D25 3.11288 0.00364 0.00389 0.00000 0.00384 3.11673 D26 0.98633 0.00156 0.00099 0.00000 0.00092 0.98725 D27 -1.04075 0.00014 0.00027 0.00000 0.00024 -1.04052 D28 -0.98746 0.01644 0.01510 0.00000 0.01491 -0.97255 D29 1.11893 -0.02245 -0.02013 0.00000 -0.02002 1.09891 D30 -3.13066 -0.01048 -0.01265 0.00000 -0.01273 3.13980 D31 1.14093 0.02407 0.02267 0.00000 0.02247 1.16341 D32 -3.03586 -0.01482 -0.01255 0.00000 -0.01246 -3.04831 D33 -1.00227 -0.00284 -0.00507 0.00000 -0.00516 -1.00743 D34 -3.11738 0.01803 0.01743 0.00000 0.01729 -3.10008 D35 -1.01098 -0.02087 -0.01780 0.00000 -0.01764 -1.02862 D36 1.02261 -0.00889 -0.01031 0.00000 -0.01034 1.01227 D37 0.97105 -0.03743 -0.03404 0.00000 -0.03368 0.93737 D38 -1.13600 -0.00302 -0.00222 0.00000 -0.00225 -1.13824 D39 3.11010 -0.02029 -0.01923 0.00000 -0.01903 3.09107 D40 -1.13773 -0.00278 -0.00206 0.00000 -0.00208 -1.13981 D41 3.03840 0.03163 0.02976 0.00000 0.02936 3.06776 D42 1.00131 0.01435 0.01275 0.00000 0.01257 1.01388 D43 3.10748 -0.01983 -0.01887 0.00000 -0.01866 3.08883 D44 1.00043 0.01458 0.01295 0.00000 0.01278 1.01321 D45 -1.03666 -0.00269 -0.00406 0.00000 -0.00400 -1.04066 D46 -0.96744 0.01576 0.01463 0.00000 0.01444 -0.95301 D47 -3.09780 0.01759 0.01711 0.00000 0.01697 -3.08083 D48 1.16039 0.02382 0.02249 0.00000 0.02228 1.18268 D49 1.13806 -0.02286 -0.02040 0.00000 -0.02029 1.11778 D50 -0.99229 -0.02103 -0.01792 0.00000 -0.01776 -1.01005 D51 -3.01729 -0.01480 -0.01253 0.00000 -0.01244 -3.02973 D52 -3.11336 -0.01075 -0.01278 0.00000 -0.01286 -3.12622 D53 1.03947 -0.00891 -0.01030 0.00000 -0.01033 1.02914 D54 -0.98552 -0.00268 -0.00492 0.00000 -0.00501 -0.99053 Item Value Threshold Converged? Maximum Force 1.810206 0.000450 NO RMS Force 0.246929 0.000300 NO Maximum Displacement 0.376188 0.001800 NO RMS Displacement 0.067027 0.001200 NO Predicted change in Energy=-5.834176D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036989 -0.018646 0.000073 2 6 0 -0.035554 -0.019909 1.520691 3 6 0 1.386395 -0.016127 2.075609 4 6 0 2.230524 1.179810 1.559278 5 6 0 2.233306 1.173176 -0.056318 6 6 0 0.769709 1.141580 -0.574752 7 1 0 0.774777 1.073821 -1.676735 8 1 0 0.276967 2.099400 -0.327186 9 1 0 2.765503 0.253830 -0.408620 10 35 0 2.940430 2.290363 -0.608708 11 1 0 1.767672 2.135489 1.912072 12 35 0 3.552809 1.138856 2.109908 13 1 0 1.894979 -0.960737 1.809805 14 1 0 1.349542 0.013895 3.178610 15 1 0 -0.580267 0.865550 1.896843 16 1 0 -0.589336 -0.899957 1.893903 17 1 0 0.378509 -0.973408 -0.372379 18 1 0 -1.077376 0.023513 -0.370593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520619 0.000000 3 C 2.516719 1.526396 0.000000 4 C 3.001505 2.564356 1.552230 0.000000 5 C 2.564734 3.009673 2.583953 1.615611 0.000000 6 C 1.525553 2.527526 2.957195 2.586412 1.553025 7 H 2.159661 3.475114 3.955016 3.549960 2.182414 8 H 2.166052 2.829097 3.388172 2.867190 2.181404 9 H 2.845213 3.412197 2.854157 2.239701 1.119173 10 Br 3.816695 4.327606 3.865292 2.537215 1.432922 11 H 3.398947 2.837348 2.191248 1.118936 2.239959 12 Br 4.321790 3.816578 2.455304 1.432937 2.536691 13 H 2.809834 2.166957 1.105259 2.181123 2.854902 14 H 3.467942 2.160632 1.104025 2.181221 3.548201 15 H 2.162103 1.105550 2.162653 2.848378 3.438846 16 H 2.160646 1.104739 2.172024 3.519804 4.008560 17 H 1.105862 2.159704 2.815114 3.434764 2.854468 18 H 1.105249 2.159684 3.472123 4.000453 3.518680 6 7 8 9 10 6 C 0.000000 7 H 1.104076 0.000000 8 H 1.105216 1.766610 0.000000 9 H 2.190637 2.498697 3.099285 0.000000 10 Br 2.456193 2.703832 2.685099 2.053802 0.000000 11 H 2.857985 3.872017 2.690313 3.149907 2.784543 12 Br 3.866918 4.696845 4.194427 2.783183 3.015270 13 H 3.372253 4.189301 4.068063 2.674771 4.184714 14 H 3.961768 5.002817 4.217861 3.864031 4.696489 15 H 2.829737 3.827530 2.683941 4.108958 4.550076 16 H 3.479819 4.301868 3.831431 4.229396 5.375915 17 H 2.160363 2.459577 3.074817 2.684244 4.155898 18 H 2.168751 2.497924 2.478998 3.849962 4.619315 11 12 13 14 15 11 H 0.000000 12 Br 2.054052 0.000000 13 H 3.100529 2.691980 0.000000 14 H 2.506015 2.694819 1.766646 0.000000 15 H 2.669419 4.147579 3.077295 2.468279 0.000000 16 H 3.843144 4.621774 2.486482 2.498969 1.765533 17 H 4.100455 4.549680 2.657399 3.811456 3.074148 18 H 4.214890 5.369869 3.815466 4.299635 2.469294 16 17 18 16 H 0.000000 17 H 2.465392 0.000000 18 H 2.493777 1.764498 0.000000 Stoichiometry C6H10Br2 Framework group C1[X(C6H10Br2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.698518 -0.723448 0.298582 2 6 0 -2.715079 0.671432 -0.306658 3 6 0 -1.465505 1.459370 0.077535 4 6 0 -0.151633 0.737335 -0.324736 5 6 0 -0.133997 -0.741051 0.326619 6 6 0 -1.433822 -1.494100 -0.067412 7 1 0 -1.448794 -2.479918 0.429501 8 1 0 -1.419859 -1.696808 -1.153790 9 1 0 -0.093848 -0.639943 1.440492 10 35 0 1.022344 -1.495836 -0.056059 11 1 0 -0.113509 0.637743 -1.438579 12 35 0 0.989012 1.517212 0.054778 13 1 0 -1.459066 1.643897 1.167263 14 1 0 -1.496360 2.452952 -0.402793 15 1 0 -2.782505 0.601485 -1.407931 16 1 0 -3.622407 1.209867 0.020894 17 1 0 -2.777750 -0.651538 1.399256 18 1 0 -3.592015 -1.283141 -0.033052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1286212 1.0648199 0.5682843 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1055.8733317236 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 170 RedAO= T EigKep= 6.93D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379080/Gau-15456.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003572 0.000081 -0.001900 Ang= 0.46 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=108248984. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -5377.66273303 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.009257828 -0.005409587 -0.008286401 2 6 -0.007133261 -0.003573163 0.006934290 3 6 -0.026881092 -0.003607249 -0.000778240 4 6 -0.549543281 0.000708604 -0.208316583 5 6 -0.307415280 -0.455500916 0.208496277 6 6 -0.017503467 -0.019490305 0.002486894 7 1 0.002947909 0.001958254 0.004288832 8 1 0.005679392 -0.001941861 0.000537971 9 1 -0.019438827 -0.012974455 0.020628860 10 35 0.326966583 0.515987023 -0.253546576 11 1 -0.021738722 -0.008803752 -0.020431147 12 35 0.610902144 -0.018466428 0.252653663 13 1 0.001493113 0.005789458 -0.000438926 14 1 0.003266381 0.001389751 -0.004206067 15 1 0.002031995 -0.002329490 -0.001625391 16 1 0.002224731 0.003432621 -0.000613708 17 1 -0.000811330 0.003041341 0.001730245 18 1 0.004210842 -0.000209846 0.000486005 ------------------------------------------------------------------- Cartesian Forces: Max 0.610902144 RMS 0.170485089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.661386028 RMS 0.090183849 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68140. Iteration 1 RMS(Cart)= 0.05541494 RMS(Int)= 0.06654593 Iteration 2 RMS(Cart)= 0.02636414 RMS(Int)= 0.03932295 Iteration 3 RMS(Cart)= 0.02618339 RMS(Int)= 0.01211398 Iteration 4 RMS(Cart)= 0.01164305 RMS(Int)= 0.00051612 Iteration 5 RMS(Cart)= 0.00000620 RMS(Int)= 0.00051610 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87355 0.00312 -0.00182 0.00000 -0.00261 2.87094 R2 2.88288 0.00336 0.01010 0.00000 0.00984 2.89272 R3 2.08978 -0.00351 -0.00529 0.00000 -0.00529 2.08448 R4 2.08862 -0.00414 -0.00399 0.00000 -0.00399 2.08463 R5 2.88447 0.00303 0.00985 0.00000 0.00960 2.89407 R6 2.08919 -0.00342 -0.00517 0.00000 -0.00517 2.08402 R7 2.08765 -0.00406 -0.00395 0.00000 -0.00395 2.08370 R8 2.93329 0.01207 0.06689 0.00000 0.06708 3.00037 R9 2.08864 -0.00416 -0.00688 0.00000 -0.00688 2.08176 R10 2.08630 -0.00427 -0.00587 0.00000 -0.00587 2.08043 R11 3.05306 0.01994 0.20121 0.00000 0.20200 3.25507 R12 2.11448 -0.00497 0.02302 0.00000 0.02302 2.13750 R13 2.70786 0.66134 0.69098 0.00000 0.69098 3.39884 R14 2.93479 0.01195 0.06646 0.00000 0.06665 3.00145 R15 2.11493 -0.00508 0.02297 0.00000 0.02297 2.13790 R16 2.70783 0.66139 0.69097 0.00000 0.69097 3.39880 R17 2.08640 -0.00439 -0.00605 0.00000 -0.00605 2.08035 R18 2.08856 -0.00410 -0.00674 0.00000 -0.00674 2.08181 A1 1.95728 -0.00156 0.01237 0.00000 0.01133 1.96860 A2 1.91317 0.00029 -0.00147 0.00000 -0.00131 1.91187 A3 1.91377 0.00094 -0.00667 0.00000 -0.00621 1.90756 A4 1.90819 -0.00013 -0.00757 0.00000 -0.00713 1.90106 A5 1.92025 0.00072 0.00101 0.00000 0.00123 1.92147 A6 1.84799 -0.00018 0.00166 0.00000 0.00147 1.84946 A7 1.94381 0.00011 0.01444 0.00000 0.01338 1.95719 A8 1.91677 -0.00001 -0.00176 0.00000 -0.00158 1.91518 A9 1.91561 0.00023 -0.00762 0.00000 -0.00716 1.90845 A10 1.91061 -0.00071 -0.00833 0.00000 -0.00789 1.90272 A11 1.92424 0.00026 0.00048 0.00000 0.00071 1.92495 A12 1.85053 0.00011 0.00207 0.00000 0.00188 1.85240 A13 1.96881 0.00835 0.03224 0.00000 0.03259 2.00140 A14 1.91677 0.00042 0.00045 0.00000 0.00056 1.91733 A15 1.90941 -0.00105 -0.01171 0.00000 -0.01169 1.89773 A16 1.90524 -0.00507 -0.01356 0.00000 -0.01410 1.89114 A17 1.90660 -0.00472 -0.01536 0.00000 -0.01522 1.89138 A18 1.85341 0.00165 0.00632 0.00000 0.00615 1.85956 A19 1.90753 -0.00187 -0.02718 0.00000 -0.02681 1.88072 A20 1.90521 -0.00608 -0.01704 0.00000 -0.01909 1.88613 A21 1.93048 0.00659 0.01014 0.00000 0.01002 1.94050 A22 1.89601 -0.01151 -0.02581 0.00000 -0.02742 1.86859 A23 1.96336 0.00380 0.04604 0.00000 0.04584 2.00919 A24 1.85977 0.00858 0.01357 0.00000 0.01433 1.87409 A25 1.90952 -0.00233 -0.02811 0.00000 -0.02774 1.88177 A26 1.89545 -0.01126 -0.02532 0.00000 -0.02694 1.86851 A27 1.96399 0.00379 0.04611 0.00000 0.04591 2.00991 A28 1.90323 -0.00579 -0.01658 0.00000 -0.01862 1.88461 A29 1.93076 0.00657 0.01000 0.00000 0.00992 1.94068 A30 1.85921 0.00855 0.01361 0.00000 0.01435 1.87356 A31 1.96929 0.00918 0.03368 0.00000 0.03404 2.00332 A32 1.90905 -0.00163 -0.01257 0.00000 -0.01254 1.89650 A33 1.91659 0.00051 0.00049 0.00000 0.00061 1.91720 A34 1.90722 -0.00483 -0.01555 0.00000 -0.01539 1.89183 A35 1.90472 -0.00549 -0.01431 0.00000 -0.01487 1.88985 A36 1.85335 0.00179 0.00658 0.00000 0.00639 1.85974 D1 -0.95974 0.00149 0.00720 0.00000 0.00704 -0.95270 D2 1.15971 0.00066 0.00505 0.00000 0.00486 1.16456 D3 -3.09563 0.00092 0.00211 0.00000 0.00211 -3.09352 D4 1.16313 0.00049 0.00484 0.00000 0.00464 1.16777 D5 -3.00061 -0.00034 0.00270 0.00000 0.00246 -2.99815 D6 -0.97276 -0.00008 -0.00024 0.00000 -0.00029 -0.97305 D7 -3.09839 0.00096 0.00219 0.00000 0.00216 -3.09623 D8 -0.97894 0.00013 0.00004 0.00000 -0.00002 -0.97896 D9 1.04891 0.00040 -0.00290 0.00000 -0.00277 1.04614 D10 0.97230 0.00012 0.00563 0.00000 0.00539 0.97769 D11 3.09910 -0.00101 -0.00031 0.00000 -0.00052 3.09858 D12 -1.15671 0.00050 0.00067 0.00000 0.00034 -1.15637 D13 -1.15342 0.00088 0.00450 0.00000 0.00453 -1.14889 D14 0.97338 -0.00025 -0.00143 0.00000 -0.00138 0.97200 D15 3.00076 0.00126 -0.00045 0.00000 -0.00053 3.00023 D16 3.10727 0.00077 0.00629 0.00000 0.00615 3.11343 D17 -1.04912 -0.00037 0.00035 0.00000 0.00024 -1.04887 D18 0.97826 0.00115 0.00134 0.00000 0.00110 0.97936 D19 0.98583 0.00030 0.00601 0.00000 0.00577 0.99159 D20 -1.14365 0.00077 0.00109 0.00000 0.00077 -1.14288 D21 3.11177 -0.00085 -0.00005 0.00000 -0.00025 3.11151 D22 -1.13720 0.00073 0.00435 0.00000 0.00438 -1.13282 D23 3.01651 0.00120 -0.00056 0.00000 -0.00062 3.01589 D24 0.98874 -0.00043 -0.00171 0.00000 -0.00164 0.98710 D25 3.11673 0.00085 0.00646 0.00000 0.00631 3.12304 D26 0.98725 0.00132 0.00154 0.00000 0.00131 0.98856 D27 -1.04052 -0.00030 0.00040 0.00000 0.00029 -1.04022 D28 -0.97255 0.00762 0.02507 0.00000 0.02452 -0.94804 D29 1.09891 -0.01101 -0.03366 0.00000 -0.03328 1.06563 D30 3.13980 -0.00039 -0.02140 0.00000 -0.02161 3.11819 D31 1.16341 0.01018 0.03779 0.00000 0.03716 1.20057 D32 -3.04831 -0.00845 -0.02095 0.00000 -0.02063 -3.06895 D33 -1.00743 0.00217 -0.00868 0.00000 -0.00896 -1.01639 D34 -3.10008 0.00672 0.02908 0.00000 0.02866 -3.07142 D35 -1.02862 -0.01191 -0.02965 0.00000 -0.02914 -1.05775 D36 1.01227 -0.00129 -0.01739 0.00000 -0.01747 0.99480 D37 0.93737 -0.01677 -0.05664 0.00000 -0.05555 0.88182 D38 -1.13824 -0.00181 -0.00378 0.00000 -0.00386 -1.14210 D39 3.09107 -0.00739 -0.03200 0.00000 -0.03136 3.05970 D40 -1.13981 -0.00158 -0.00350 0.00000 -0.00357 -1.14339 D41 3.06776 0.01338 0.04936 0.00000 0.04812 3.11588 D42 1.01388 0.00780 0.02114 0.00000 0.02062 1.03450 D43 3.08883 -0.00704 -0.03137 0.00000 -0.03070 3.05813 D44 1.01321 0.00792 0.02149 0.00000 0.02099 1.03421 D45 -1.04066 0.00234 -0.00673 0.00000 -0.00651 -1.04717 D46 -0.95301 0.00703 0.02427 0.00000 0.02371 -0.92929 D47 -3.08083 0.00637 0.02853 0.00000 0.02810 -3.05273 D48 1.18268 0.00995 0.03747 0.00000 0.03682 1.21950 D49 1.11778 -0.01139 -0.03411 0.00000 -0.03373 1.08405 D50 -1.01005 -0.01205 -0.02986 0.00000 -0.02934 -1.03939 D51 -3.02973 -0.00847 -0.02092 0.00000 -0.02062 -3.05034 D52 -3.12622 -0.00066 -0.02162 0.00000 -0.02183 3.13513 D53 1.02914 -0.00132 -0.01737 0.00000 -0.01744 1.01170 D54 -0.99053 0.00226 -0.00843 0.00000 -0.00872 -0.99926 Item Value Threshold Converged? Maximum Force 0.661386 0.000450 NO RMS Force 0.090184 0.000300 NO Maximum Displacement 0.614496 0.001800 NO RMS Displacement 0.113579 0.001200 NO Predicted change in Energy=-4.385781D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076997 -0.038996 0.000428 2 6 0 -0.074138 -0.041338 1.519659 3 6 0 1.345484 -0.033419 2.094142 4 6 0 2.248560 1.180429 1.612574 5 6 0 2.244135 1.187515 -0.109913 6 6 0 0.732512 1.117102 -0.592327 7 1 0 0.721819 1.028421 -1.689571 8 1 0 0.247480 2.076130 -0.350173 9 1 0 2.762777 0.240264 -0.447001 10 35 0 3.105796 2.570633 -0.871079 11 1 0 1.754584 2.140521 1.949679 12 35 0 3.877987 1.119397 2.371626 13 1 0 1.859440 -0.972555 1.834459 14 1 0 1.282106 -0.004163 3.192843 15 1 0 -0.618384 0.841601 1.894377 16 1 0 -0.629448 -0.921258 1.884628 17 1 0 0.335944 -0.992109 -0.370788 18 1 0 -1.118058 0.002325 -0.362065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519235 0.000000 3 C 2.531229 1.531476 0.000000 4 C 3.081271 2.626076 1.587729 0.000000 5 C 2.627577 3.088684 2.675091 1.722507 0.000000 6 C 1.530760 2.540305 2.986059 2.676565 1.588297 7 H 2.152576 3.475210 3.979063 3.641182 2.199563 8 H 2.168402 2.843128 3.410349 2.942614 2.198634 9 H 2.888338 3.463399 2.922504 2.321676 1.131327 10 Br 4.207120 4.759201 4.321148 2.972550 1.798569 11 H 3.450300 2.879175 2.216811 1.131118 2.321595 12 Br 4.754614 4.206239 2.796347 1.798587 2.971893 13 H 2.825772 2.169098 1.101618 2.199088 2.931633 14 H 3.469855 2.154142 1.100916 2.198759 3.640576 15 H 2.157682 1.102814 2.159246 2.900618 3.511531 16 H 2.152625 1.102647 2.175433 3.574078 4.084433 17 H 1.103062 2.155440 2.830925 3.508811 2.908610 18 H 1.103139 2.152338 3.478975 4.076917 3.573877 6 7 8 9 10 6 C 0.000000 7 H 1.100874 0.000000 8 H 1.101648 1.765411 0.000000 9 H 2.216290 2.516085 3.115525 0.000000 10 Br 2.796950 2.954944 2.947175 2.393350 0.000000 11 H 2.924691 3.943034 2.750423 3.220483 3.157126 12 Br 4.321925 5.144220 4.637252 3.156141 3.635588 13 H 3.394984 4.209141 4.082340 2.737153 4.628986 14 H 3.985825 5.021765 4.236866 3.937080 5.144986 15 H 2.843328 3.830891 2.704031 4.156429 4.950435 16 H 3.484989 4.289763 3.840269 4.277011 5.808551 17 H 2.157572 2.443487 3.069583 2.722880 4.540430 18 H 2.172638 2.490038 2.483043 3.889050 4.969531 11 12 13 14 15 11 H 0.000000 12 Br 2.393653 0.000000 13 H 3.116972 2.956238 0.000000 14 H 2.523562 2.945400 1.765306 0.000000 15 H 2.705777 4.530153 3.071541 2.452182 0.000000 16 H 3.881022 4.971761 2.489922 2.491291 1.762920 17 H 4.148552 4.952309 2.680398 3.817162 3.066627 18 H 4.262408 5.803566 3.826304 4.289313 2.458777 16 17 18 16 H 0.000000 17 H 2.454364 0.000000 18 H 2.477776 1.761560 0.000000 Stoichiometry C6H10Br2 Framework group C1[X(C6H10Br2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648029 -2.916542 0.314598 2 6 0 -0.730719 -2.898889 -0.323224 3 6 0 -1.513510 -1.630667 0.029297 4 6 0 -0.786057 -0.273629 -0.358187 5 6 0 0.779050 -0.292643 0.360916 6 6 0 1.471890 -1.670354 -0.019310 7 1 0 2.435079 -1.732566 0.510143 8 1 0 1.705856 -1.653997 -1.095702 9 1 0 0.629335 -0.274768 1.482151 10 35 0 1.831781 1.103020 -0.061853 11 1 0 -0.636101 -0.263697 -1.479277 12 35 0 -1.801433 1.150641 0.060601 13 1 0 -1.729453 -1.612366 1.109387 14 1 0 -2.486686 -1.661596 -0.484501 15 1 0 -0.634681 -2.968816 -1.419620 16 1 0 -1.290986 -3.794386 -0.006969 17 1 0 0.546764 -2.995443 1.410165 18 1 0 1.186611 -3.824143 -0.006503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9361554 0.7885837 0.4411236 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 933.8542601584 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 170 RedAO= T EigKep= 7.37D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379080/Gau-15456.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.715565 0.003548 0.003635 -0.698527 Ang= 88.62 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=108248984. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -5378.05637206 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000126798 -0.004589967 -0.004822691 2 6 -0.001407773 0.003605532 0.003876346 3 6 0.009958312 0.007069040 0.000148809 4 6 -0.087535970 0.005110793 -0.058771463 5 6 -0.044622036 -0.075621903 0.058643103 6 6 0.011649402 0.005019319 0.000799956 7 1 0.002664101 0.002767181 0.002538858 8 1 0.002333999 -0.001245108 -0.000111788 9 1 -0.009482120 0.016486802 0.011358185 10 35 0.033298655 0.053407630 -0.022668665 11 1 0.008246029 -0.017080917 -0.011193723 12 35 0.062958892 -0.002282760 0.022533991 13 1 0.000291574 0.002629358 0.000142236 14 1 0.003726482 0.000701326 -0.002568308 15 1 0.000521918 -0.001122413 -0.001190408 16 1 0.003595818 0.002527178 0.001253495 17 1 -0.000578408 0.001125603 0.001314712 18 1 0.004254326 0.001493306 -0.001282645 ------------------------------------------------------------------- Cartesian Forces: Max 0.087535970 RMS 0.024611653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066625707 RMS 0.011491374 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.992 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.98245. Iteration 1 RMS(Cart)= 0.05605261 RMS(Int)= 0.06488729 Iteration 2 RMS(Cart)= 0.02638427 RMS(Int)= 0.03766693 Iteration 3 RMS(Cart)= 0.02622603 RMS(Int)= 0.01046346 Iteration 4 RMS(Cart)= 0.01006525 RMS(Int)= 0.00061551 Iteration 5 RMS(Cart)= 0.00000451 RMS(Int)= 0.00061550 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87094 0.00543 -0.00257 0.00000 -0.00346 2.86747 R2 2.89272 -0.00123 0.00967 0.00000 0.00937 2.90208 R3 2.08448 -0.00163 -0.00520 0.00000 -0.00520 2.07929 R4 2.08463 -0.00354 -0.00392 0.00000 -0.00392 2.08071 R5 2.89407 -0.00172 0.00943 0.00000 0.00913 2.90320 R6 2.08402 -0.00156 -0.00508 0.00000 -0.00508 2.07894 R7 2.08370 -0.00341 -0.00388 0.00000 -0.00388 2.07982 R8 3.00037 -0.02144 0.06591 0.00000 0.06610 3.06647 R9 2.08176 -0.00214 -0.00676 0.00000 -0.00676 2.07499 R10 2.08043 -0.00276 -0.00577 0.00000 -0.00577 2.07466 R11 3.25507 -0.05120 0.19846 0.00000 0.19935 3.45442 R12 2.13750 -0.02144 0.02262 0.00000 0.02262 2.16012 R13 3.39884 0.06663 0.67885 0.00000 0.67885 4.07769 R14 3.00145 -0.02115 0.06548 0.00000 0.06569 3.06713 R15 2.13790 -0.02153 0.02257 0.00000 0.02257 2.16046 R16 3.39880 0.06662 0.67884 0.00000 0.67884 4.07765 R17 2.08035 -0.00278 -0.00595 0.00000 -0.00595 2.07440 R18 2.08181 -0.00214 -0.00662 0.00000 -0.00662 2.07519 A1 1.96860 -0.00619 0.01113 0.00000 0.00989 1.97849 A2 1.91187 0.00052 -0.00128 0.00000 -0.00109 1.91077 A3 1.90756 0.00456 -0.00610 0.00000 -0.00555 1.90201 A4 1.90106 0.00339 -0.00701 0.00000 -0.00648 1.89458 A5 1.92147 -0.00115 0.00121 0.00000 0.00145 1.92293 A6 1.84946 -0.00081 0.00145 0.00000 0.00124 1.85070 A7 1.95719 -0.00488 0.01315 0.00000 0.01188 1.96907 A8 1.91518 0.00029 -0.00155 0.00000 -0.00134 1.91384 A9 1.90845 0.00400 -0.00703 0.00000 -0.00648 1.90197 A10 1.90272 0.00298 -0.00775 0.00000 -0.00722 1.89550 A11 1.92495 -0.00151 0.00069 0.00000 0.00096 1.92591 A12 1.85240 -0.00063 0.00184 0.00000 0.00162 1.85402 A13 2.00140 -0.00464 0.03202 0.00000 0.03243 2.03383 A14 1.91733 0.00137 0.00055 0.00000 0.00066 1.91798 A15 1.89773 0.00454 -0.01148 0.00000 -0.01142 1.88631 A16 1.89114 0.00038 -0.01385 0.00000 -0.01450 1.87664 A17 1.89138 -0.00059 -0.01495 0.00000 -0.01478 1.87660 A18 1.85956 -0.00087 0.00604 0.00000 0.00582 1.86538 A19 1.88072 0.00895 -0.02634 0.00000 -0.02596 1.85476 A20 1.88613 0.00111 -0.01875 0.00000 -0.02113 1.86500 A21 1.94050 -0.00015 0.00984 0.00000 0.00960 1.95010 A22 1.86859 -0.00434 -0.02694 0.00000 -0.02884 1.83975 A23 2.00919 -0.00907 0.04503 0.00000 0.04478 2.05397 A24 1.87409 0.00371 0.01408 0.00000 0.01502 1.88911 A25 1.88177 0.00883 -0.02726 0.00000 -0.02686 1.85492 A26 1.86851 -0.00423 -0.02647 0.00000 -0.02837 1.84013 A27 2.00991 -0.00914 0.04511 0.00000 0.04485 2.05476 A28 1.88461 0.00127 -0.01830 0.00000 -0.02069 1.86392 A29 1.94068 -0.00019 0.00974 0.00000 0.00954 1.95022 A30 1.87356 0.00370 0.01410 0.00000 0.01501 1.88857 A31 2.00332 -0.00428 0.03344 0.00000 0.03386 2.03718 A32 1.89650 0.00426 -0.01232 0.00000 -0.01226 1.88424 A33 1.91720 0.00146 0.00060 0.00000 0.00073 1.91793 A34 1.89183 -0.00062 -0.01512 0.00000 -0.01493 1.87690 A35 1.88985 0.00018 -0.01461 0.00000 -0.01529 1.87456 A36 1.85974 -0.00083 0.00628 0.00000 0.00604 1.86577 D1 -0.95270 -0.00248 0.00691 0.00000 0.00671 -0.94599 D2 1.16456 -0.00176 0.00477 0.00000 0.00454 1.16910 D3 -3.09352 -0.00008 0.00207 0.00000 0.00205 -3.09147 D4 1.16777 -0.00195 0.00456 0.00000 0.00431 1.17208 D5 -2.99815 -0.00123 0.00242 0.00000 0.00214 -2.99602 D6 -0.97305 0.00046 -0.00029 0.00000 -0.00035 -0.97340 D7 -3.09623 -0.00007 0.00213 0.00000 0.00209 -3.09414 D8 -0.97896 0.00066 -0.00002 0.00000 -0.00009 -0.97905 D9 1.04614 0.00234 -0.00272 0.00000 -0.00258 1.04356 D10 0.97769 -0.00118 0.00530 0.00000 0.00503 0.98273 D11 3.09858 -0.00170 -0.00051 0.00000 -0.00074 3.09784 D12 -1.15637 0.00054 0.00033 0.00000 -0.00006 -1.15643 D13 -1.14889 -0.00013 0.00445 0.00000 0.00448 -1.14441 D14 0.97200 -0.00066 -0.00136 0.00000 -0.00130 0.97070 D15 3.00023 0.00158 -0.00052 0.00000 -0.00062 2.99962 D16 3.11343 -0.00046 0.00605 0.00000 0.00588 3.11931 D17 -1.04887 -0.00099 0.00024 0.00000 0.00011 -1.04876 D18 0.97936 0.00125 0.00108 0.00000 0.00079 0.98015 D19 0.99159 -0.00104 0.00567 0.00000 0.00540 0.99699 D20 -1.14288 0.00074 0.00075 0.00000 0.00038 -1.14251 D21 3.11151 -0.00156 -0.00025 0.00000 -0.00047 3.11104 D22 -1.13282 -0.00026 0.00430 0.00000 0.00433 -1.12849 D23 3.01589 0.00152 -0.00061 0.00000 -0.00069 3.01520 D24 0.98710 -0.00078 -0.00161 0.00000 -0.00154 0.98556 D25 3.12304 -0.00037 0.00620 0.00000 0.00603 3.12907 D26 0.98856 0.00141 0.00129 0.00000 0.00101 0.98957 D27 -1.04022 -0.00089 0.00029 0.00000 0.00016 -1.04006 D28 -0.94804 -0.00029 0.02409 0.00000 0.02344 -0.92460 D29 1.06563 -0.00020 -0.03270 0.00000 -0.03216 1.03347 D30 3.11819 0.00490 -0.02123 0.00000 -0.02144 3.09675 D31 1.20057 -0.00144 0.03651 0.00000 0.03573 1.23629 D32 -3.06895 -0.00136 -0.02027 0.00000 -0.01987 -3.08882 D33 -1.01639 0.00374 -0.00880 0.00000 -0.00915 -1.02554 D34 -3.07142 -0.00258 0.02816 0.00000 0.02764 -3.04378 D35 -1.05775 -0.00250 -0.02863 0.00000 -0.02796 -1.08571 D36 0.99480 0.00260 -0.01716 0.00000 -0.01724 0.97757 D37 0.88182 0.00379 -0.05458 0.00000 -0.05326 0.82855 D38 -1.14210 0.00005 -0.00379 0.00000 -0.00390 -1.14601 D39 3.05970 0.00400 -0.03081 0.00000 -0.03001 3.02969 D40 -1.14339 0.00024 -0.00351 0.00000 -0.00360 -1.14699 D41 3.11588 -0.00349 0.04728 0.00000 0.04576 -3.12154 D42 1.03450 0.00046 0.02026 0.00000 0.01965 1.05415 D43 3.05813 0.00421 -0.03016 0.00000 -0.02932 3.02881 D44 1.03421 0.00047 0.02063 0.00000 0.02004 1.05425 D45 -1.04717 0.00442 -0.00639 0.00000 -0.00607 -1.05324 D46 -0.92929 -0.00068 0.02330 0.00000 0.02264 -0.90666 D47 -3.05273 -0.00283 0.02761 0.00000 0.02709 -3.02564 D48 1.21950 -0.00163 0.03618 0.00000 0.03537 1.25487 D49 1.08405 -0.00045 -0.03314 0.00000 -0.03260 1.05144 D50 -1.03939 -0.00260 -0.02882 0.00000 -0.02815 -1.06754 D51 -3.05034 -0.00140 -0.02026 0.00000 -0.01987 -3.07022 D52 3.13513 0.00470 -0.02145 0.00000 -0.02166 3.11347 D53 1.01170 0.00255 -0.01713 0.00000 -0.01721 0.99449 D54 -0.99926 0.00376 -0.00857 0.00000 -0.00893 -1.00819 Item Value Threshold Converged? Maximum Force 0.066626 0.000450 NO RMS Force 0.011491 0.000300 NO Maximum Displacement 0.580729 0.001800 NO RMS Displacement 0.112683 0.001200 NO Predicted change in Energy=-3.376842D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114809 -0.058091 0.001034 2 6 0 -0.110470 -0.061659 1.518425 3 6 0 1.307230 -0.049971 2.110232 4 6 0 2.268381 1.179333 1.665058 5 6 0 2.254581 1.204259 -0.162720 6 6 0 0.697522 1.094408 -0.607481 7 1 0 0.672271 0.986585 -1.699608 8 1 0 0.219669 2.054265 -0.370311 9 1 0 2.759439 0.230135 -0.484068 10 35 0 3.254854 2.840321 -1.152084 11 1 0 1.744037 2.143046 1.985941 12 35 0 4.185295 1.092658 2.652030 13 1 0 1.825847 -0.983883 1.856191 14 1 0 1.219491 -0.021501 3.204212 15 1 0 -0.654045 0.818785 1.892084 16 1 0 -0.667092 -0.941289 1.875814 17 1 0 0.295685 -1.009425 -0.369294 18 1 0 -1.156289 -0.017475 -0.353956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517401 0.000000 3 C 2.543812 1.536310 0.000000 4 C 3.159081 2.687098 1.622707 0.000000 5 C 2.689675 3.165796 2.763490 1.828000 0.000000 6 C 1.535717 2.551238 3.011198 2.763918 1.623056 7 H 2.145467 3.473793 3.999063 3.729035 2.216554 8 H 2.170673 2.855424 3.429823 3.017524 2.215056 9 H 2.929112 3.511623 2.986262 2.400178 1.143268 10 Br 4.591852 5.184449 4.773859 3.415890 2.157797 11 H 3.498596 2.918646 2.239548 1.143087 2.399734 12 Br 5.181013 4.590328 3.143629 2.157820 3.415103 13 H 2.839867 2.171154 1.098040 2.216274 3.007953 14 H 3.470165 2.147624 1.097862 2.216115 3.729629 15 H 2.153082 1.100125 2.156137 2.953322 3.582027 16 H 2.144728 1.100593 2.178841 3.627459 4.158747 17 H 1.100311 2.150977 2.844613 3.580612 2.963164 18 H 1.101067 2.145110 3.484566 4.151762 3.628118 6 7 8 9 10 6 C 0.000000 7 H 1.097728 0.000000 8 H 1.098143 1.764036 0.000000 9 H 2.239129 2.531013 3.129029 0.000000 10 Br 3.144002 3.225811 3.231315 2.739481 0.000000 11 H 2.986749 4.008661 2.807757 3.284999 3.551896 12 Br 4.773780 5.593688 5.077935 3.551355 4.288512 13 H 3.414980 4.225777 4.094809 2.796827 5.071126 14 H 4.005834 5.036184 4.252724 4.004768 5.595538 15 H 2.854913 3.832431 2.721804 4.200533 5.350987 16 H 3.488981 4.277177 3.847696 4.322313 6.233009 17 H 2.155069 2.428088 3.064633 2.760392 4.918332 18 H 2.176505 2.482448 2.487094 3.925706 5.316219 11 12 13 14 15 11 H 0.000000 12 Br 2.739842 0.000000 13 H 3.130690 3.242280 0.000000 14 H 2.538622 3.215937 1.763805 0.000000 15 H 2.741035 4.906296 3.066067 2.436780 0.000000 16 H 3.916478 5.318375 2.493380 2.483918 1.760198 17 H 4.193201 5.355018 2.700894 3.820910 3.059113 18 H 4.307535 6.229034 3.835600 4.278423 2.448729 16 17 18 16 H 0.000000 17 H 2.443786 0.000000 18 H 2.462645 1.758530 0.000000 Stoichiometry C6H10Br2 Framework group C1[X(C6H10Br2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673182 -3.097723 0.323849 2 6 0 -0.694713 -3.093831 -0.332928 3 6 0 -1.510041 -1.833970 -0.003934 4 6 0 -0.829642 -0.410604 -0.383755 5 6 0 0.827760 -0.413245 0.387348 6 6 0 1.501093 -1.842005 0.013749 7 1 0 2.447498 -1.915910 0.564986 8 1 0 1.754926 -1.816227 -1.054344 9 1 0 0.638708 -0.421898 1.514844 10 35 0 2.146996 1.233991 -0.062450 11 1 0 -0.640242 -0.424044 -1.510961 12 35 0 -2.139718 1.245261 0.061211 13 1 0 -1.746935 -1.811607 1.068014 14 1 0 -2.465850 -1.897031 -0.540361 15 1 0 -0.581055 -3.163091 -1.424972 16 1 0 -1.243100 -3.996314 -0.022926 17 1 0 0.556126 -3.179243 1.414875 18 1 0 1.219344 -4.000190 0.008242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7964476 0.5956727 0.3494129 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 842.7508182104 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 170 RedAO= T EigKep= 7.47D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379080/Gau-15456.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000021 0.003834 -0.005264 Ang= -0.75 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=108248984. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -5378.02490286 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.007949898 -0.004976651 -0.001719574 2 6 0.002150459 0.010066745 0.000983755 3 6 0.029594982 0.009674366 0.000900309 4 6 -0.028932284 0.008297523 -0.039539366 5 6 -0.009303488 -0.028990617 0.039479176 6 6 0.024675069 0.019806305 -0.000322320 7 1 0.003473533 0.003515270 0.000691560 8 1 0.000304141 -0.000414150 -0.000428712 9 1 -0.002917881 0.032009932 0.005522328 10 35 -0.022247337 -0.035090010 0.025201565 11 1 0.024802536 -0.020336419 -0.005361055 12 35 -0.041518208 0.001229158 -0.025159250 13 1 -0.000082424 0.000466491 0.000397605 14 1 0.004769789 0.000943888 -0.000804722 15 1 -0.000818232 -0.000087810 -0.000774375 16 1 0.004622201 0.001384216 0.003082355 17 1 -0.000416085 -0.000540407 0.000862875 18 1 0.003893330 0.003042172 -0.003012154 ------------------------------------------------------------------- Cartesian Forces: Max 0.041518208 RMS 0.016149652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073277730 RMS 0.012817281 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72135. Iteration 1 RMS(Cart)= 0.04727617 RMS(Int)= 0.03964386 Iteration 2 RMS(Cart)= 0.02613713 RMS(Int)= 0.01242490 Iteration 3 RMS(Cart)= 0.01195885 RMS(Int)= 0.00006069 Iteration 4 RMS(Cart)= 0.00000550 RMS(Int)= 0.00006055 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86747 0.00682 0.00250 0.00000 0.00259 2.87006 R2 2.90208 -0.00392 -0.00676 0.00000 -0.00673 2.89536 R3 2.07929 0.00002 0.00375 0.00000 0.00375 2.08304 R4 2.08071 -0.00260 0.00283 0.00000 0.00283 2.08354 R5 2.90320 -0.00429 -0.00659 0.00000 -0.00656 2.89665 R6 2.07894 0.00007 0.00366 0.00000 0.00366 2.08260 R7 2.07982 -0.00244 0.00280 0.00000 0.00280 2.08262 R8 3.06647 -0.04076 -0.04768 0.00000 -0.04770 3.01877 R9 2.07499 -0.00052 0.00488 0.00000 0.00488 2.07987 R10 2.07466 -0.00116 0.00416 0.00000 0.00416 2.07882 R11 3.45442 -0.07328 -0.14380 0.00000 -0.14389 3.31053 R12 2.16012 -0.03003 -0.01631 0.00000 -0.01631 2.14381 R13 4.07769 -0.04844 -0.48969 0.00000 -0.48969 3.58800 R14 3.06713 -0.04043 -0.04738 0.00000 -0.04741 3.01973 R15 2.16046 -0.03012 -0.01628 0.00000 -0.01628 2.14419 R16 4.07765 -0.04847 -0.48969 0.00000 -0.48969 3.58796 R17 2.07440 -0.00111 0.00429 0.00000 0.00429 2.07869 R18 2.07519 -0.00058 0.00478 0.00000 0.00478 2.07997 A1 1.97849 -0.00596 -0.00713 0.00000 -0.00701 1.97148 A2 1.91077 -0.00015 0.00079 0.00000 0.00077 1.91154 A3 1.90201 0.00610 0.00400 0.00000 0.00395 1.90596 A4 1.89458 0.00488 0.00467 0.00000 0.00462 1.89920 A5 1.92293 -0.00386 -0.00105 0.00000 -0.00107 1.92185 A6 1.85070 -0.00071 -0.00089 0.00000 -0.00087 1.84983 A7 1.96907 -0.00503 -0.00857 0.00000 -0.00845 1.96063 A8 1.91384 -0.00035 0.00097 0.00000 0.00095 1.91479 A9 1.90197 0.00575 0.00467 0.00000 0.00462 1.90659 A10 1.89550 0.00466 0.00521 0.00000 0.00516 1.90066 A11 1.92591 -0.00416 -0.00069 0.00000 -0.00072 1.92519 A12 1.85402 -0.00064 -0.00117 0.00000 -0.00114 1.85287 A13 2.03383 -0.01282 -0.02340 0.00000 -0.02344 2.01039 A14 1.91798 0.00275 -0.00047 0.00000 -0.00048 1.91750 A15 1.88631 0.00792 0.00824 0.00000 0.00823 1.89454 A16 1.87664 0.00402 0.01046 0.00000 0.01052 1.88717 A17 1.87660 0.00100 0.01066 0.00000 0.01065 1.88725 A18 1.86538 -0.00232 -0.00420 0.00000 -0.00418 1.86120 A19 1.85476 0.01315 0.01872 0.00000 0.01869 1.87345 A20 1.86500 0.00699 0.01524 0.00000 0.01548 1.88047 A21 1.95010 -0.00734 -0.00692 0.00000 -0.00690 1.94321 A22 1.83975 -0.00035 0.02080 0.00000 0.02099 1.86074 A23 2.05397 -0.01003 -0.03230 0.00000 -0.03228 2.02169 A24 1.88911 -0.00049 -0.01083 0.00000 -0.01093 1.87818 A25 1.85492 0.01330 0.01937 0.00000 0.01934 1.87426 A26 1.84013 -0.00031 0.02047 0.00000 0.02066 1.86079 A27 2.05476 -0.01018 -0.03235 0.00000 -0.03233 2.02243 A28 1.86392 0.00708 0.01492 0.00000 0.01516 1.87908 A29 1.95022 -0.00746 -0.00688 0.00000 -0.00686 1.94336 A30 1.88857 -0.00046 -0.01083 0.00000 -0.01092 1.87765 A31 2.03718 -0.01275 -0.02442 0.00000 -0.02447 2.01271 A32 1.88424 0.00782 0.00884 0.00000 0.00884 1.89308 A33 1.91793 0.00282 -0.00053 0.00000 -0.00054 1.91740 A34 1.87690 0.00099 0.01077 0.00000 0.01075 1.88765 A35 1.87456 0.00399 0.01103 0.00000 0.01110 1.88566 A36 1.86577 -0.00233 -0.00435 0.00000 -0.00433 1.86144 D1 -0.94599 -0.00564 -0.00484 0.00000 -0.00482 -0.95082 D2 1.16910 -0.00333 -0.00327 0.00000 -0.00325 1.16585 D3 -3.09147 -0.00105 -0.00148 0.00000 -0.00148 -3.09295 D4 1.17208 -0.00352 -0.00311 0.00000 -0.00309 1.16899 D5 -2.99602 -0.00121 -0.00154 0.00000 -0.00151 -2.99753 D6 -0.97340 0.00108 0.00025 0.00000 0.00026 -0.97315 D7 -3.09414 -0.00105 -0.00150 0.00000 -0.00150 -3.09564 D8 -0.97905 0.00126 0.00006 0.00000 0.00007 -0.97898 D9 1.04356 0.00355 0.00186 0.00000 0.00184 1.04541 D10 0.98273 -0.00108 -0.00363 0.00000 -0.00361 0.97912 D11 3.09784 -0.00237 0.00053 0.00000 0.00056 3.09840 D12 -1.15643 0.00078 0.00004 0.00000 0.00008 -1.15635 D13 -1.14441 -0.00044 -0.00323 0.00000 -0.00323 -1.14764 D14 0.97070 -0.00173 0.00094 0.00000 0.00093 0.97163 D15 2.99962 0.00142 0.00044 0.00000 0.00045 3.00007 D16 3.11931 -0.00025 -0.00424 0.00000 -0.00423 3.11508 D17 -1.04876 -0.00154 -0.00008 0.00000 -0.00007 -1.04883 D18 0.98015 0.00161 -0.00057 0.00000 -0.00054 0.97961 D19 0.99699 -0.00102 -0.00389 0.00000 -0.00387 0.99312 D20 -1.14251 0.00091 -0.00027 0.00000 -0.00023 -1.14274 D21 3.11104 -0.00229 0.00034 0.00000 0.00036 3.11140 D22 -1.12849 -0.00055 -0.00312 0.00000 -0.00313 -1.13162 D23 3.01520 0.00138 0.00050 0.00000 0.00051 3.01570 D24 0.98556 -0.00182 0.00111 0.00000 0.00110 0.98666 D25 3.12907 -0.00016 -0.00435 0.00000 -0.00433 3.12474 D26 0.98957 0.00177 -0.00073 0.00000 -0.00070 0.98887 D27 -1.04006 -0.00143 -0.00012 0.00000 -0.00010 -1.04017 D28 -0.92460 -0.00362 -0.01691 0.00000 -0.01684 -0.94144 D29 1.03347 0.00492 0.02320 0.00000 0.02315 1.05662 D30 3.09675 0.00453 0.01547 0.00000 0.01549 3.11224 D31 1.23629 -0.00587 -0.02577 0.00000 -0.02570 1.21060 D32 -3.08882 0.00267 0.01433 0.00000 0.01430 -3.07452 D33 -1.02554 0.00228 0.00660 0.00000 0.00664 -1.01891 D34 -3.04378 -0.00608 -0.01994 0.00000 -0.01989 -3.06367 D35 -1.08571 0.00246 0.02017 0.00000 0.02010 -1.06561 D36 0.97757 0.00207 0.01243 0.00000 0.01244 0.99001 D37 0.82855 0.01499 0.03842 0.00000 0.03830 0.86685 D38 -1.14601 0.00150 0.00281 0.00000 0.00283 -1.14318 D39 3.02969 0.00880 0.02165 0.00000 0.02157 3.05126 D40 -1.14699 0.00168 0.00260 0.00000 0.00261 -1.14438 D41 -3.12154 -0.01180 -0.03301 0.00000 -0.03286 3.12878 D42 1.05415 -0.00450 -0.01417 0.00000 -0.01412 1.04003 D43 3.02881 0.00894 0.02115 0.00000 0.02107 3.04988 D44 1.05425 -0.00454 -0.01446 0.00000 -0.01440 1.03985 D45 -1.05324 0.00276 0.00438 0.00000 0.00434 -1.04890 D46 -0.90666 -0.00393 -0.01633 0.00000 -0.01627 -0.92292 D47 -3.02564 -0.00629 -0.01954 0.00000 -0.01949 -3.04513 D48 1.25487 -0.00604 -0.02551 0.00000 -0.02543 1.22943 D49 1.05144 0.00474 0.02352 0.00000 0.02347 1.07491 D50 -1.06754 0.00238 0.02031 0.00000 0.02024 -1.04730 D51 -3.07022 0.00263 0.01434 0.00000 0.01430 -3.05592 D52 3.11347 0.00438 0.01563 0.00000 0.01565 3.12912 D53 0.99449 0.00202 0.01241 0.00000 0.01242 1.00691 D54 -1.00819 0.00227 0.00644 0.00000 0.00648 -1.00171 Item Value Threshold Converged? Maximum Force 0.073278 0.000450 NO RMS Force 0.012817 0.000300 NO Maximum Displacement 0.417280 0.001800 NO RMS Displacement 0.081401 0.001200 NO Predicted change in Energy=-7.036630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087516 -0.044731 0.000568 2 6 0 -0.084590 -0.046758 1.519336 3 6 0 1.334328 -0.037512 2.099147 4 6 0 2.253667 1.180669 1.627192 5 6 0 2.247255 1.191541 -0.124618 6 6 0 0.722899 1.110070 -0.597067 7 1 0 0.708302 1.015456 -1.692890 8 1 0 0.239848 2.069463 -0.356846 9 1 0 2.762180 0.236611 -0.456888 10 35 0 3.149095 2.645634 -0.947559 11 1 0 1.751131 2.141978 1.959347 12 35 0 3.964480 1.113483 2.447932 13 1 0 1.849704 -0.975283 1.841582 14 1 0 1.263751 -0.008010 3.196549 15 1 0 -0.628757 0.835642 1.893232 16 1 0 -0.640362 -0.926463 1.882389 17 1 0 0.324823 -0.997518 -0.369875 18 1 0 -1.128637 -0.003774 -0.360031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518772 0.000000 3 C 2.534901 1.532839 0.000000 4 C 3.103006 2.643040 1.597464 0.000000 5 C 2.644843 3.110221 2.699839 1.751855 0.000000 6 C 1.532158 2.543512 2.993386 2.701030 1.597970 7 H 2.150610 3.474964 3.984996 3.665842 2.204283 8 H 2.169039 2.846702 3.416011 2.963415 2.203261 9 H 2.899860 3.477048 2.940615 2.343762 1.134655 10 Br 4.314239 4.877629 4.446916 3.094714 1.898667 11 H 3.463976 2.890337 2.223386 1.134453 2.343582 12 Br 4.873369 4.313168 2.892082 1.898686 3.094021 13 H 2.829855 2.169676 1.100621 2.203923 2.952814 14 H 3.470096 2.152340 1.100065 2.203583 3.665563 15 H 2.156426 1.102065 2.158357 2.915166 3.531265 16 H 2.150428 1.102075 2.176377 3.588946 4.105161 17 H 1.102295 2.154224 2.834922 3.528911 2.923675 18 H 1.102562 2.150326 3.480645 4.097797 3.588990 6 7 8 9 10 6 C 0.000000 7 H 1.099997 0.000000 8 H 1.100671 1.765048 0.000000 9 H 2.222892 2.520459 3.119537 0.000000 10 Br 2.892616 3.028279 3.024009 2.488745 0.000000 11 H 2.942337 3.961740 2.766583 3.238956 3.264671 12 Br 4.447458 5.268654 4.759576 3.263803 3.813358 13 H 3.400794 4.214064 4.085976 2.753954 4.751712 14 H 3.991760 5.026194 4.241567 3.956354 5.269723 15 H 2.846731 3.831493 2.709178 4.168976 5.061456 16 H 3.486209 4.286323 3.842462 4.289784 5.926927 17 H 2.156852 2.439157 3.068185 2.733378 4.645728 18 H 2.173711 2.487908 2.484165 3.899439 5.065920 11 12 13 14 15 11 H 0.000000 12 Br 2.489063 0.000000 13 H 3.121042 3.033625 0.000000 14 H 2.527975 3.018628 1.764906 0.000000 15 H 2.715649 4.634945 3.069998 2.447851 0.000000 16 H 3.891078 5.068115 2.490878 2.489220 1.762176 17 H 4.161257 5.063938 2.686317 3.818389 3.064546 18 H 4.275141 5.922226 3.829027 4.286351 2.455951 16 17 18 16 H 0.000000 17 H 2.451392 0.000000 18 H 2.473503 1.760730 0.000000 Stoichiometry C6H10Br2 Framework group C1[X(C6H10Br2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664272 -2.965863 0.317732 2 6 0 -0.711069 -2.956636 -0.326490 3 6 0 -1.507606 -1.693343 0.018788 4 6 0 -0.797109 -0.315293 -0.365999 5 6 0 0.793091 -0.324656 0.368965 6 6 0 1.485579 -1.714342 -0.008847 7 1 0 2.443901 -1.776737 0.527549 8 1 0 1.725920 -1.694561 -1.082775 9 1 0 0.631530 -0.314603 1.492014 10 35 0 1.913992 1.145872 -0.062385 11 1 0 -0.635430 -0.311412 -1.488865 12 35 0 -1.897275 1.172054 0.061138 13 1 0 -1.730331 -1.674539 1.096474 14 1 0 -2.475514 -1.736624 -0.502195 15 1 0 -0.608997 -3.026100 -1.421617 16 1 0 -1.265258 -3.855961 -0.012391 17 1 0 0.557976 -3.045819 1.411973 18 1 0 1.208179 -3.870267 -0.001424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8930648 0.7281411 0.4127437 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 906.0979716150 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 170 RedAO= T EigKep= 7.41D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379080/Gau-15456.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000004 0.001185 -0.003126 Ang= -0.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000023 -0.002661 0.002137 Ang= 0.39 deg. Keep R1 ints in memory in canonical form, NReq=108248984. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -5378.06574141 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002464931 -0.004602851 -0.003936092 2 6 -0.000280778 0.005467646 0.003030848 3 6 0.016703470 0.008247511 0.000419800 4 6 -0.055752116 0.006271797 -0.048583884 5 6 -0.025936373 -0.049977881 0.048422038 6 6 0.016372408 0.009946513 0.000449764 7 1 0.002838477 0.002980738 0.002058193 8 1 0.001690332 -0.001044317 -0.000221862 9 1 -0.007332199 0.021803135 0.009420763 10 35 0.008023121 0.013252107 -0.001238696 11 1 0.013861850 -0.018278918 -0.009254223 12 35 0.015533027 -0.000754109 0.001199057 13 1 0.000117342 0.001976340 0.000233747 14 1 0.003996254 0.000724066 -0.002107642 15 1 0.000131443 -0.000823923 -0.001079997 16 1 0.003912781 0.002235868 0.001769253 17 1 -0.000537163 0.000641988 0.001191332 18 1 0.004193193 0.001934290 -0.001772398 ------------------------------------------------------------------- Cartesian Forces: Max 0.055752116 RMS 0.015890885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060295697 RMS 0.008651090 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00663 0.00669 0.00764 0.01974 0.02152 Eigenvalues --- 0.03674 0.04081 0.04163 0.04431 0.04891 Eigenvalues --- 0.04898 0.05096 0.05646 0.05663 0.06188 Eigenvalues --- 0.06343 0.07894 0.08086 0.08359 0.08468 Eigenvalues --- 0.08800 0.08820 0.09392 0.10384 0.12318 Eigenvalues --- 0.13205 0.15568 0.17383 0.17681 0.22605 Eigenvalues --- 0.25878 0.28926 0.29147 0.29554 0.30244 Eigenvalues --- 0.30567 0.32336 0.32762 0.32773 0.32784 Eigenvalues --- 0.32790 0.32816 0.32908 0.32922 0.32931 Eigenvalues --- 0.32947 0.32966 7.31396 RFO step: Lambda=-2.69399777D-02 EMin= 6.62716760D-03 Quartic linear search produced a step of -0.02427. Iteration 1 RMS(Cart)= 0.04941187 RMS(Int)= 0.00138979 Iteration 2 RMS(Cart)= 0.00189315 RMS(Int)= 0.00040288 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00040287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87006 0.00590 0.00002 0.02191 0.02148 2.89154 R2 2.89536 -0.00212 -0.00006 -0.00273 -0.00310 2.89225 R3 2.08304 -0.00115 0.00004 -0.00359 -0.00355 2.07948 R4 2.08354 -0.00331 0.00003 -0.00954 -0.00951 2.07403 R5 2.89665 -0.00256 -0.00006 -0.00396 -0.00433 2.89232 R6 2.08260 -0.00109 0.00003 -0.00340 -0.00336 2.07924 R7 2.08262 -0.00318 0.00003 -0.00915 -0.00913 2.07349 R8 3.01877 -0.02785 -0.00045 -0.08277 -0.08294 2.93583 R9 2.07987 -0.00169 0.00005 -0.00519 -0.00514 2.07473 R10 2.07882 -0.00234 0.00004 -0.00693 -0.00689 2.07193 R11 3.31053 -0.06030 -0.00135 -0.17471 -0.17560 3.13493 R12 2.14381 -0.02434 -0.00015 -0.06706 -0.06721 2.07660 R13 3.58800 0.01454 -0.00459 0.04647 0.04188 3.62988 R14 3.01973 -0.02756 -0.00044 -0.08233 -0.08249 2.93724 R15 2.14419 -0.02443 -0.00015 -0.06739 -0.06754 2.07665 R16 3.58796 0.01450 -0.00459 0.04647 0.04187 3.62983 R17 2.07869 -0.00234 0.00004 -0.00695 -0.00691 2.07178 R18 2.07997 -0.00170 0.00004 -0.00522 -0.00518 2.07479 A1 1.97148 -0.00640 -0.00007 -0.01312 -0.01422 1.95726 A2 1.91154 0.00038 0.00001 -0.00097 -0.00072 1.91082 A3 1.90596 0.00511 0.00004 0.02152 0.02178 1.92774 A4 1.89920 0.00394 0.00005 0.01007 0.01049 1.90969 A5 1.92185 -0.00187 -0.00001 -0.01961 -0.01923 1.90263 A6 1.84983 -0.00082 -0.00001 0.00308 0.00288 1.85271 A7 1.96063 -0.00521 -0.00008 -0.00648 -0.00763 1.95300 A8 1.91479 0.00016 0.00001 -0.00215 -0.00188 1.91291 A9 1.90659 0.00461 0.00005 0.01956 0.01989 1.92648 A10 1.90066 0.00358 0.00005 0.00854 0.00897 1.90963 A11 1.92519 -0.00221 -0.00001 -0.02138 -0.02101 1.90418 A12 1.85287 -0.00068 -0.00001 0.00234 0.00214 1.85501 A13 2.01039 -0.00729 -0.00022 -0.04577 -0.04553 1.96486 A14 1.91750 0.00173 0.00000 0.01509 0.01445 1.93195 A15 1.89454 0.00566 0.00008 0.03545 0.03514 1.92968 A16 1.88717 0.00154 0.00010 0.00406 0.00409 1.89126 A17 1.88725 0.00001 0.00010 -0.00666 -0.00615 1.88110 A18 1.86120 -0.00135 -0.00004 0.00040 -0.00004 1.86117 A19 1.87345 0.01053 0.00018 0.02869 0.02918 1.90263 A20 1.88047 0.00291 0.00014 0.04146 0.04136 1.92183 A21 1.94321 -0.00222 -0.00007 -0.00144 -0.00179 1.94142 A22 1.86074 -0.00299 0.00019 -0.00500 -0.00647 1.85427 A23 2.02169 -0.01003 -0.00030 -0.06201 -0.06251 1.95918 A24 1.87818 0.00244 -0.00010 0.00508 0.00424 1.88242 A25 1.87426 0.01051 0.00018 0.02900 0.02944 1.90369 A26 1.86079 -0.00290 0.00019 -0.00494 -0.00645 1.85434 A27 2.02243 -0.01015 -0.00030 -0.06263 -0.06314 1.95929 A28 1.87908 0.00304 0.00013 0.04272 0.04261 1.92169 A29 1.94336 -0.00227 -0.00007 -0.00218 -0.00252 1.94084 A30 1.87765 0.00244 -0.00010 0.00509 0.00424 1.88189 A31 2.01271 -0.00702 -0.00023 -0.04453 -0.04431 1.96841 A32 1.89308 0.00542 0.00008 0.03418 0.03384 1.92692 A33 1.91740 0.00183 0.00000 0.01585 0.01527 1.93266 A34 1.88765 -0.00001 0.00010 -0.00758 -0.00709 1.88056 A35 1.88566 0.00140 0.00010 0.00442 0.00448 1.89014 A36 1.86144 -0.00132 -0.00004 0.00013 -0.00030 1.86114 D1 -0.95082 -0.00343 -0.00005 -0.01546 -0.01565 -0.96646 D2 1.16585 -0.00225 -0.00003 -0.01044 -0.01066 1.15519 D3 -3.09295 -0.00036 -0.00001 0.00229 0.00232 -3.09063 D4 1.16899 -0.00244 -0.00003 -0.01213 -0.01233 1.15666 D5 -2.99753 -0.00127 -0.00002 -0.00710 -0.00734 -3.00487 D6 -0.97315 0.00063 0.00000 0.00562 0.00564 -0.96751 D7 -3.09564 -0.00035 -0.00001 0.00309 0.00317 -3.09247 D8 -0.97898 0.00082 0.00000 0.00812 0.00816 -0.97081 D9 1.04541 0.00272 0.00002 0.02084 0.02114 1.06655 D10 0.97912 -0.00122 -0.00003 0.00037 0.00023 0.97935 D11 3.09840 -0.00190 0.00000 -0.01385 -0.01424 3.08415 D12 -1.15635 0.00060 0.00000 0.01440 0.01447 -1.14188 D13 -1.14764 -0.00025 -0.00003 0.00316 0.00322 -1.14442 D14 0.97163 -0.00093 0.00001 -0.01106 -0.01125 0.96038 D15 3.00007 0.00157 0.00000 0.01719 0.01746 3.01753 D16 3.11508 -0.00047 -0.00004 0.00460 0.00457 3.11965 D17 -1.04883 -0.00115 0.00000 -0.00962 -0.00990 -1.05874 D18 0.97961 0.00134 -0.00001 0.01863 0.01881 0.99842 D19 0.99312 -0.00111 -0.00004 -0.00111 -0.00119 0.99194 D20 -1.14274 0.00078 0.00000 0.01489 0.01499 -1.12775 D21 3.11140 -0.00178 0.00000 -0.01408 -0.01444 3.09697 D22 -1.13162 -0.00037 -0.00003 -0.00007 0.00001 -1.13161 D23 3.01570 0.00152 0.00000 0.01592 0.01619 3.03189 D24 0.98666 -0.00104 0.00001 -0.01304 -0.01324 0.97342 D25 3.12474 -0.00039 -0.00004 0.00419 0.00414 3.12888 D26 0.98887 0.00150 -0.00001 0.02018 0.02032 1.00919 D27 -1.04017 -0.00106 0.00000 -0.00878 -0.00911 -1.04928 D28 -0.94144 -0.00151 -0.00016 -0.02672 -0.02698 -0.96842 D29 1.05662 0.00165 0.00022 0.00191 0.00272 1.05934 D30 3.11224 0.00513 0.00014 0.03255 0.03297 -3.13798 D31 1.21060 -0.00315 -0.00024 -0.03589 -0.03634 1.17426 D32 -3.07452 0.00001 0.00014 -0.00726 -0.00664 -3.08116 D33 -1.01891 0.00349 0.00006 0.02338 0.02361 -0.99529 D34 -3.06367 -0.00393 -0.00019 -0.03676 -0.03745 -3.10112 D35 -1.06561 -0.00077 0.00019 -0.00812 -0.00775 -1.07336 D36 0.99001 0.00271 0.00012 0.02252 0.02250 1.01251 D37 0.86685 0.00760 0.00036 0.07069 0.07154 0.93839 D38 -1.14318 0.00050 0.00003 0.01007 0.01058 -1.13260 D39 3.05126 0.00580 0.00020 0.04601 0.04628 3.09754 D40 -1.14438 0.00068 0.00002 0.01171 0.01221 -1.13217 D41 3.12878 -0.00642 -0.00031 -0.04890 -0.04874 3.08003 D42 1.04003 -0.00112 -0.00013 -0.01296 -0.01304 1.02699 D43 3.04988 0.00596 0.00020 0.04730 0.04757 3.09744 D44 1.03985 -0.00114 -0.00014 -0.01331 -0.01339 1.02646 D45 -1.04890 0.00416 0.00004 0.02263 0.02231 -1.02659 D46 -0.92292 -0.00190 -0.00015 -0.03127 -0.03155 -0.95447 D47 -3.04513 -0.00417 -0.00018 -0.03974 -0.04047 -3.08560 D48 1.22943 -0.00334 -0.00024 -0.03828 -0.03876 1.19067 D49 1.07491 0.00141 0.00022 -0.00182 -0.00100 1.07391 D50 -1.04730 -0.00087 0.00019 -0.01029 -0.00992 -1.05721 D51 -3.05592 -0.00003 0.00014 -0.00883 -0.00821 -3.06412 D52 3.12912 0.00494 0.00015 0.02912 0.02954 -3.12452 D53 1.00691 0.00266 0.00012 0.02065 0.02063 1.02754 D54 -1.00171 0.00350 0.00006 0.02211 0.02233 -0.97938 Item Value Threshold Converged? Maximum Force 0.060296 0.000450 NO RMS Force 0.008651 0.000300 NO Maximum Displacement 0.250621 0.001800 NO RMS Displacement 0.050624 0.001200 NO Predicted change in Energy=-1.497294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080885 -0.048575 -0.006498 2 6 0 -0.081002 -0.038525 1.523606 3 6 0 1.339066 -0.036122 2.094550 4 6 0 2.186382 1.160533 1.581061 5 6 0 2.192595 1.145950 -0.077797 6 6 0 0.725789 1.113391 -0.590953 7 1 0 0.755826 1.045821 -1.684795 8 1 0 0.254292 2.074765 -0.348256 9 1 0 2.717309 0.227345 -0.375206 10 35 0 3.153510 2.636868 -0.814936 11 1 0 1.719009 2.109609 1.878330 12 35 0 3.960875 1.122446 2.315491 13 1 0 1.862377 -0.966241 1.836850 14 1 0 1.313846 0.016889 3.189398 15 1 0 -0.622727 0.847590 1.886877 16 1 0 -0.622436 -0.910544 1.911393 17 1 0 0.335691 -1.001074 -0.367221 18 1 0 -1.107917 0.000375 -0.390392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530137 0.000000 3 C 2.535907 1.530548 0.000000 4 C 3.020396 2.565555 1.553576 0.000000 5 C 2.569180 3.022700 2.616275 1.658934 0.000000 6 C 1.530515 2.539524 2.984865 2.617862 1.554319 7 H 2.171283 3.488542 3.974195 3.567277 2.157956 8 H 2.176630 2.842935 3.405860 2.879419 2.166302 9 H 2.835837 3.392156 2.840540 2.231525 1.098914 10 Br 4.280945 4.805057 4.347666 2.975854 1.920826 11 H 3.383779 2.824951 2.189811 1.098887 2.231447 12 Br 4.806116 4.279217 2.874887 1.920849 2.975767 13 H 2.831309 2.176120 1.097900 2.166465 2.869889 14 H 3.487595 2.173370 1.096421 2.157774 3.566727 15 H 2.163694 1.100286 2.161644 2.842983 3.446012 16 H 2.171307 1.097246 2.155377 3.505416 4.013782 17 H 1.100414 2.162259 2.828111 3.448682 2.853344 18 H 1.097527 2.172431 3.487692 4.010611 3.507626 6 7 8 9 10 6 C 0.000000 7 H 1.096339 0.000000 8 H 1.097931 1.759716 0.000000 9 H 2.190383 2.496466 3.078984 0.000000 10 Br 2.874888 3.006156 2.989852 2.487858 0.000000 11 H 2.841882 3.841253 2.665388 3.101281 3.096688 12 Br 4.348940 5.126450 4.662747 3.096370 3.569998 13 H 3.392776 4.204144 4.075333 2.654948 4.656328 14 H 3.979847 5.012769 4.227588 3.836718 5.126729 15 H 2.833511 3.833607 2.696468 4.081368 4.976070 16 H 3.489379 4.319669 3.845353 4.204430 5.854467 17 H 2.161758 2.470283 3.076975 2.679773 4.623330 18 H 2.154416 2.498395 2.482033 3.831985 5.029026 11 12 13 14 15 11 H 0.000000 12 Br 2.488285 0.000000 13 H 3.079469 2.999234 0.000000 14 H 2.502506 2.998788 1.759778 0.000000 15 H 2.660168 4.611796 3.077048 2.477285 0.000000 16 H 3.821621 5.030217 2.486555 2.498524 1.758305 17 H 4.078286 4.984801 2.681401 3.826562 3.068726 18 H 4.193743 5.854357 3.836352 4.322049 2.477728 16 17 18 16 H 0.000000 17 H 2.473517 0.000000 18 H 2.522633 1.757112 0.000000 Stoichiometry C6H10Br2 Framework group C1[X(C6H10Br2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953563 -0.675579 0.341270 2 6 0 -2.948270 0.690043 -0.348926 3 6 0 -1.691216 1.495340 -0.011455 4 6 0 -0.383334 0.739852 -0.375158 5 6 0 -0.385411 -0.737964 0.378579 6 6 0 -1.697851 -1.489355 0.019661 7 1 0 -1.703350 -2.435568 0.573385 8 1 0 -1.665647 -1.749313 -1.046564 9 1 0 -0.350608 -0.532786 1.457607 10 35 0 1.160251 -1.786095 -0.070776 11 1 0 -0.353202 0.534448 -1.454257 12 35 0 1.168279 1.781129 0.069699 13 1 0 -1.663013 1.740311 1.058394 14 1 0 -1.688256 2.449197 -0.552090 15 1 0 -3.013259 0.553097 -1.438720 16 1 0 -3.834120 1.268554 -0.058160 17 1 0 -3.030238 -0.536183 1.430123 18 1 0 -3.839012 -1.252000 0.044146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8926478 0.8141415 0.4393528 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 926.8269288671 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 170 RedAO= T EigKep= 7.40D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379080/Gau-15456.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708835 0.000347 0.000395 0.705374 Ang= 89.72 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=108248984. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -5378.08579327 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000108257 -0.002658269 -0.000846008 2 6 -0.001657106 0.001523752 0.000571390 3 6 0.010898732 0.006927815 0.001028058 4 6 -0.026957217 -0.000475052 -0.045588986 5 6 -0.015599525 -0.022216255 0.045460602 6 6 0.011956881 0.005355315 -0.000852042 7 1 -0.000705766 0.000745755 0.000004557 8 1 -0.000589027 -0.000516786 0.000416531 9 1 0.000435794 0.005275661 -0.001023774 10 35 0.006085355 0.009599195 -0.003737460 11 1 0.004638676 -0.002584131 0.001136322 12 35 0.011383004 -0.000334212 0.003671285 13 1 -0.000657115 -0.000215663 -0.000329966 14 1 0.000019791 -0.000933786 -0.000099229 15 1 0.000288921 -0.000114683 -0.000429071 16 1 0.000117930 0.000120359 -0.000098828 17 1 0.000195432 0.000389557 0.000471655 18 1 0.000253496 0.000111428 0.000244965 ------------------------------------------------------------------- Cartesian Forces: Max 0.045588986 RMS 0.010810904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039693570 RMS 0.004639112 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 7 DE= -2.01D-02 DEPred=-1.50D-02 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 8.4853D-01 9.9043D-01 Trust test= 1.34D+00 RLast= 3.30D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00674 0.00680 0.00787 0.02031 0.02142 Eigenvalues --- 0.03851 0.04160 0.04272 0.04716 0.04888 Eigenvalues --- 0.04914 0.05033 0.05567 0.05612 0.06052 Eigenvalues --- 0.06259 0.07942 0.08293 0.08340 0.08341 Eigenvalues --- 0.08410 0.08582 0.09213 0.10513 0.12196 Eigenvalues --- 0.13311 0.15433 0.15950 0.17558 0.17902 Eigenvalues --- 0.22481 0.28101 0.28916 0.29448 0.29863 Eigenvalues --- 0.30249 0.30821 0.32760 0.32771 0.32777 Eigenvalues --- 0.32791 0.32816 0.32906 0.32929 0.32943 Eigenvalues --- 0.32962 0.36186 7.31396 RFO step: Lambda=-6.68997098D-03 EMin= 6.74230622D-03 Quartic linear search produced a step of 0.65808. Iteration 1 RMS(Cart)= 0.03354100 RMS(Int)= 0.00295560 Iteration 2 RMS(Cart)= 0.00490081 RMS(Int)= 0.00058102 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00058102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89154 -0.00038 0.01413 -0.00801 0.00523 2.89677 R2 2.89225 0.00089 -0.00204 0.00911 0.00668 2.89893 R3 2.07948 -0.00041 -0.00234 -0.00062 -0.00295 2.07653 R4 2.07403 -0.00032 -0.00626 0.00307 -0.00319 2.07084 R5 2.89232 0.00072 -0.00285 0.00900 0.00575 2.89807 R6 2.07924 -0.00037 -0.00221 -0.00050 -0.00271 2.07653 R7 2.07349 -0.00019 -0.00601 0.00354 -0.00247 2.07103 R8 2.93583 -0.00984 -0.05458 -0.00607 -0.06026 2.87557 R9 2.07473 -0.00007 -0.00338 0.00180 -0.00159 2.07314 R10 2.07193 -0.00014 -0.00453 0.00249 -0.00204 2.06990 R11 3.13493 -0.03969 -0.11556 -0.11342 -0.22808 2.90685 R12 2.07660 -0.00389 -0.04423 0.01739 -0.02684 2.04976 R13 3.62988 0.01192 0.02756 0.06058 0.08814 3.71802 R14 2.93724 -0.00989 -0.05428 -0.00700 -0.06088 2.87635 R15 2.07665 -0.00392 -0.04445 0.01740 -0.02704 2.04960 R16 3.62983 0.01192 0.02756 0.06059 0.08814 3.71798 R17 2.07178 -0.00006 -0.00455 0.00288 -0.00167 2.07011 R18 2.07479 -0.00013 -0.00341 0.00154 -0.00186 2.07292 A1 1.95726 -0.00420 -0.00936 -0.00962 -0.02011 1.93714 A2 1.91082 0.00073 -0.00047 0.00090 0.00068 1.91151 A3 1.92774 0.00155 0.01433 -0.01258 0.00209 1.92982 A4 1.90969 0.00169 0.00690 -0.00151 0.00562 1.91531 A5 1.90263 0.00093 -0.01265 0.02119 0.00899 1.91162 A6 1.85271 -0.00048 0.00190 0.00239 0.00403 1.85674 A7 1.95300 -0.00401 -0.00502 -0.01133 -0.01755 1.93545 A8 1.91291 0.00063 -0.00123 -0.00008 -0.00102 1.91189 A9 1.92648 0.00157 0.01309 -0.01040 0.00307 1.92955 A10 1.90963 0.00170 0.00590 -0.00078 0.00537 1.91500 A11 1.90418 0.00084 -0.01383 0.02167 0.00831 1.91248 A12 1.85501 -0.00052 0.00141 0.00172 0.00288 1.85790 A13 1.96486 -0.00225 -0.02997 0.00774 -0.02202 1.94284 A14 1.93195 0.00001 0.00951 -0.02054 -0.01125 1.92070 A15 1.92968 0.00068 0.02313 -0.01587 0.00705 1.93673 A16 1.89126 0.00065 0.00269 0.00858 0.01093 1.90219 A17 1.88110 0.00149 -0.00404 0.02716 0.02344 1.90454 A18 1.86117 -0.00045 -0.00002 -0.00626 -0.00671 1.85446 A19 1.90263 0.00539 0.01920 0.01821 0.03809 1.94072 A20 1.92183 0.00003 0.02722 -0.01191 0.01312 1.93496 A21 1.94142 -0.00197 -0.00118 -0.01883 -0.02002 1.92140 A22 1.85427 0.00030 -0.00426 0.03609 0.02940 1.88367 A23 1.95918 -0.00369 -0.04114 0.01027 -0.03111 1.92807 A24 1.88242 -0.00002 0.00279 -0.03242 -0.02961 1.85280 A25 1.90369 0.00543 0.01937 0.01796 0.03794 1.94164 A26 1.85434 0.00031 -0.00424 0.03640 0.02969 1.88404 A27 1.95929 -0.00373 -0.04155 0.01022 -0.03158 1.92771 A28 1.92169 0.00006 0.02804 -0.01210 0.01373 1.93543 A29 1.94084 -0.00201 -0.00166 -0.01887 -0.02053 1.92031 A30 1.88189 0.00000 0.00279 -0.03224 -0.02942 1.85248 A31 1.96841 -0.00228 -0.02916 0.00651 -0.02241 1.94600 A32 1.92692 0.00075 0.02227 -0.01351 0.00851 1.93544 A33 1.93266 0.00001 0.01005 -0.02151 -0.01164 1.92102 A34 1.88056 0.00142 -0.00467 0.02684 0.02249 1.90305 A35 1.89014 0.00072 0.00295 0.00869 0.01128 1.90142 A36 1.86114 -0.00048 -0.00020 -0.00619 -0.00679 1.85434 D1 -0.96646 -0.00064 -0.01030 0.00645 -0.00374 -0.97021 D2 1.15519 -0.00073 -0.00701 -0.00212 -0.00918 1.14601 D3 -3.09063 -0.00007 0.00153 -0.00617 -0.00448 -3.09511 D4 1.15666 -0.00079 -0.00811 -0.00125 -0.00942 1.14725 D5 -3.00487 -0.00088 -0.00483 -0.00983 -0.01486 -3.01972 D6 -0.96751 -0.00022 0.00371 -0.01387 -0.01015 -0.97766 D7 -3.09247 -0.00004 0.00209 -0.00514 -0.00288 -3.09535 D8 -0.97081 -0.00012 0.00537 -0.01371 -0.00832 -0.97913 D9 1.06655 0.00054 0.01391 -0.01776 -0.00361 1.06293 D10 0.97935 -0.00088 0.00015 -0.01083 -0.01071 0.96864 D11 3.08415 -0.00009 -0.00937 0.01841 0.00867 3.09283 D12 -1.14188 -0.00021 0.00952 -0.01104 -0.00167 -1.14355 D13 -1.14442 -0.00019 0.00212 -0.00452 -0.00215 -1.14657 D14 0.96038 0.00061 -0.00740 0.02473 0.01723 0.97761 D15 3.01753 0.00049 0.01149 -0.00472 0.00689 3.02442 D16 3.11965 -0.00107 0.00301 -0.01834 -0.01526 3.10439 D17 -1.05874 -0.00028 -0.00652 0.01091 0.00412 -1.05461 D18 0.99842 -0.00040 0.01238 -0.01854 -0.00622 0.99220 D19 0.99194 -0.00096 -0.00078 -0.01261 -0.01336 0.97857 D20 -1.12775 -0.00024 0.00987 -0.01430 -0.00453 -1.13228 D21 3.09697 -0.00011 -0.00950 0.01623 0.00640 3.10337 D22 -1.13161 -0.00027 0.00001 -0.00448 -0.00420 -1.13581 D23 3.03189 0.00045 0.01065 -0.00616 0.00463 3.03652 D24 0.97342 0.00058 -0.00871 0.02437 0.01557 0.98899 D25 3.12888 -0.00106 0.00272 -0.01823 -0.01544 3.11344 D26 1.00919 -0.00034 0.01337 -0.01992 -0.00661 1.00259 D27 -1.04928 -0.00021 -0.00599 0.01061 0.00433 -1.04495 D28 -0.96842 -0.00144 -0.01775 0.01499 -0.00337 -0.97179 D29 1.05934 0.00205 0.00179 0.06228 0.06453 1.12387 D30 -3.13798 0.00078 0.02170 0.00192 0.02351 -3.11446 D31 1.17426 -0.00246 -0.02391 0.00011 -0.02440 1.14987 D32 -3.08116 0.00103 -0.00437 0.04740 0.04351 -3.03765 D33 -0.99529 -0.00023 0.01554 -0.01296 0.00249 -0.99280 D34 -3.10112 -0.00189 -0.02465 0.01117 -0.01407 -3.11519 D35 -1.07336 0.00160 -0.00510 0.05847 0.05384 -1.01952 D36 1.01251 0.00034 0.01481 -0.00190 0.01282 1.02533 D37 0.93839 0.00319 0.04708 -0.02290 0.02517 0.96356 D38 -1.13260 0.00012 0.00697 -0.03812 -0.03103 -1.16363 D39 3.09754 0.00197 0.03046 -0.02705 0.00383 3.10137 D40 -1.13217 0.00019 0.00804 -0.03824 -0.03007 -1.16224 D41 3.08003 -0.00288 -0.03208 -0.05347 -0.08627 2.99376 D42 1.02699 -0.00104 -0.00858 -0.04240 -0.05142 0.97557 D43 3.09744 0.00203 0.03130 -0.02680 0.00494 3.10238 D44 1.02646 -0.00104 -0.00881 -0.04202 -0.05126 0.97520 D45 -1.02659 0.00080 0.01468 -0.03096 -0.01641 -1.04299 D46 -0.95447 -0.00158 -0.02076 0.01448 -0.00694 -0.96141 D47 -3.08560 -0.00204 -0.02663 0.00862 -0.01865 -3.10425 D48 1.19067 -0.00258 -0.02551 -0.00235 -0.02850 1.16218 D49 1.07391 0.00197 -0.00066 0.06191 0.06173 1.13564 D50 -1.05721 0.00150 -0.00653 0.05605 0.05001 -1.00720 D51 -3.06412 0.00097 -0.00540 0.04508 0.04017 -3.02396 D52 -3.12452 0.00072 0.01944 0.00171 0.02104 -3.10348 D53 1.02754 0.00025 0.01357 -0.00415 0.00932 1.03686 D54 -0.97938 -0.00028 0.01470 -0.01513 -0.00052 -0.97989 Item Value Threshold Converged? Maximum Force 0.039694 0.000450 NO RMS Force 0.004639 0.000300 NO Maximum Displacement 0.179687 0.001800 NO RMS Displacement 0.037815 0.001200 NO Predicted change in Energy=-8.799076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075813 -0.061695 -0.008395 2 6 0 -0.087751 -0.027756 1.524090 3 6 0 1.340698 -0.018834 2.082087 4 6 0 2.146698 1.143270 1.520472 5 6 0 2.155948 1.121782 -0.017587 6 6 0 0.740682 1.105658 -0.577546 7 1 0 0.789481 1.051971 -1.670596 8 1 0 0.252292 2.058370 -0.338583 9 1 0 2.708000 0.244256 -0.336258 10 35 0 3.141107 2.672871 -0.720806 11 1 0 1.729150 2.092475 1.838598 12 35 0 3.984754 1.091565 2.220404 13 1 0 1.847990 -0.958885 1.832087 14 1 0 1.333935 0.044471 3.175577 15 1 0 -0.625692 0.866656 1.867778 16 1 0 -0.632776 -0.890445 1.923845 17 1 0 0.350437 -1.014706 -0.351257 18 1 0 -1.097538 -0.020523 -0.402410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532906 0.000000 3 C 2.525560 1.533593 0.000000 4 C 2.954475 2.522712 1.521687 0.000000 5 C 2.526155 2.955062 2.524731 1.538237 0.000000 6 C 1.534050 2.527410 2.949262 2.525861 1.522101 7 H 2.179885 3.484446 3.941204 3.468903 2.145820 8 H 2.170565 2.817286 3.370318 2.807538 2.145726 9 H 2.819701 3.369141 2.790542 2.137927 1.084604 10 Br 4.281817 4.770584 4.282868 2.889958 1.967468 11 H 3.362993 2.809880 2.160510 1.084684 2.137714 12 Br 4.773443 4.280541 2.871089 1.967493 2.890337 13 H 2.809509 2.170013 1.097061 2.146016 2.800948 14 H 3.483724 2.180325 1.095342 2.146465 3.468804 15 H 2.164308 1.098852 2.167190 2.807718 3.370047 16 H 2.174990 1.095941 2.163179 3.467589 3.949075 17 H 1.098851 2.164025 2.809544 3.374431 2.817054 18 H 1.095840 2.175115 3.481052 3.946765 3.469600 6 7 8 9 10 6 C 0.000000 7 H 1.095455 0.000000 8 H 1.096944 1.753758 0.000000 9 H 2.161151 2.472564 3.053116 0.000000 10 Br 2.870318 3.009911 2.978080 2.496724 0.000000 11 H 2.790811 3.778897 2.631044 3.017293 2.980106 12 Br 4.284008 5.034999 4.627569 2.980698 3.444269 13 H 3.360774 4.175257 4.044983 2.624669 4.623751 14 H 3.945123 4.979646 4.192262 3.776368 5.035490 15 H 2.811354 3.815383 2.656891 4.044584 4.914464 16 H 3.482494 4.326176 3.820659 4.190035 5.825254 17 H 2.167820 2.490897 3.074669 2.672698 4.639250 18 H 2.162871 2.513838 2.479498 3.815311 5.032083 11 12 13 14 15 11 H 0.000000 12 Br 2.497067 0.000000 13 H 3.053680 2.986787 0.000000 14 H 2.477504 3.005928 1.753836 0.000000 15 H 2.654951 4.629378 3.074570 2.495288 0.000000 16 H 3.805755 5.033675 2.483405 2.511742 1.758010 17 H 4.043623 4.925249 2.648164 3.811519 3.068627 18 H 4.180556 5.826284 3.814399 4.326462 2.482636 16 17 18 16 H 0.000000 17 H 2.481579 0.000000 18 H 2.526703 1.757170 0.000000 Stoichiometry C6H10Br2 Framework group C1[X(C6H10Br2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956076 -0.656238 0.378913 2 6 0 -2.949619 0.672682 -0.385111 3 6 0 -1.681703 1.476913 -0.072850 4 6 0 -0.426923 0.671255 -0.376121 5 6 0 -0.429950 -0.668429 0.379796 6 6 0 -1.689571 -1.468402 0.079473 7 1 0 -1.672307 -2.394817 0.663836 8 1 0 -1.676667 -1.770416 -0.974997 9 1 0 -0.351522 -0.454070 1.440109 10 35 0 1.164718 -1.723198 -0.084346 11 1 0 -0.352942 0.456019 -1.436658 12 35 0 1.175063 1.716968 0.083390 13 1 0 -1.671989 1.768084 0.984821 14 1 0 -1.657300 2.409001 -0.647646 15 1 0 -3.007668 0.476289 -1.464711 16 1 0 -3.833971 1.267557 -0.129902 17 1 0 -3.024156 -0.459180 1.457804 18 1 0 -3.840779 -1.247123 0.116193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8873358 0.8685255 0.4542519 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 938.0714962360 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 170 RedAO= T EigKep= 7.38D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379080/Gau-15456.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002109 -0.000006 0.000293 Ang= 0.24 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=108248984. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -5378.09397896 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001152079 -0.001097144 0.000754252 2 6 -0.001559471 -0.000426400 -0.000851508 3 6 0.000392076 -0.004357491 0.004666724 4 6 -0.002996977 0.003074656 -0.011913506 5 6 0.000757700 -0.004243818 0.011886996 6 6 -0.003371649 0.002695465 -0.004697670 7 1 0.000099162 -0.000132562 -0.000058706 8 1 -0.000664183 0.000264354 0.000781323 9 1 0.004260350 -0.002747761 -0.004888445 10 35 0.000978061 0.003109772 -0.003853205 11 1 0.000186392 0.005038997 0.004955264 12 35 0.003108270 -0.000971800 0.003786208 13 1 -0.000115438 -0.000649394 -0.000696801 14 1 -0.000108349 0.000284402 0.000094943 15 1 0.000025929 0.000440976 0.000030726 16 1 0.000065943 -0.000424199 0.000341352 17 1 0.000482897 -0.000211041 0.000030059 18 1 -0.000388634 0.000352989 -0.000368006 ------------------------------------------------------------------- Cartesian Forces: Max 0.011913506 RMS 0.003225096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005833275 RMS 0.001556318 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.19D-03 DEPred=-8.80D-03 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 1.4270D+00 1.0721D+00 Trust test= 9.30D-01 RLast= 3.57D-01 DXMaxT set to 1.07D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00674 0.00681 0.00780 0.02042 0.02127 Eigenvalues --- 0.03879 0.04199 0.04278 0.04738 0.04840 Eigenvalues --- 0.04886 0.04972 0.05369 0.05596 0.05999 Eigenvalues --- 0.06312 0.08017 0.08128 0.08167 0.08213 Eigenvalues --- 0.08405 0.08550 0.09387 0.10590 0.12063 Eigenvalues --- 0.13712 0.15507 0.16561 0.17581 0.20131 Eigenvalues --- 0.22379 0.28193 0.28873 0.29454 0.30241 Eigenvalues --- 0.30345 0.31437 0.32760 0.32771 0.32778 Eigenvalues --- 0.32792 0.32816 0.32909 0.32933 0.32953 Eigenvalues --- 0.33000 0.37173 7.31396 RFO step: Lambda=-1.68546630D-03 EMin= 6.73652092D-03 Quartic linear search produced a step of 0.02183. Iteration 1 RMS(Cart)= 0.01616948 RMS(Int)= 0.00027322 Iteration 2 RMS(Cart)= 0.00028381 RMS(Int)= 0.00009991 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89677 0.00015 0.00011 0.00336 0.00341 2.90018 R2 2.89893 0.00189 0.00015 0.00546 0.00562 2.90456 R3 2.07653 0.00037 -0.00006 0.00074 0.00067 2.07720 R4 2.07084 0.00050 -0.00007 0.00074 0.00067 2.07151 R5 2.89807 0.00197 0.00013 0.00606 0.00620 2.90427 R6 2.07653 0.00036 -0.00006 0.00074 0.00068 2.07721 R7 2.07103 0.00042 -0.00005 0.00054 0.00048 2.07151 R8 2.87557 0.00548 -0.00132 0.01282 0.01149 2.88706 R9 2.07314 0.00065 -0.00003 0.00148 0.00145 2.07459 R10 2.06990 0.00012 -0.00004 -0.00027 -0.00031 2.06958 R11 2.90685 0.00031 -0.00498 -0.01324 -0.01815 2.88870 R12 2.04976 0.00580 -0.00059 0.01283 0.01225 2.06200 R13 3.71802 0.00427 0.00192 0.03286 0.03479 3.75281 R14 2.87635 0.00550 -0.00133 0.01251 0.01116 2.88752 R15 2.04960 0.00583 -0.00059 0.01293 0.01234 2.06194 R16 3.71798 0.00432 0.00192 0.03287 0.03479 3.75277 R17 2.07011 0.00008 -0.00004 -0.00039 -0.00043 2.06968 R18 2.07292 0.00068 -0.00004 0.00157 0.00153 2.07446 A1 1.93714 0.00051 -0.00044 -0.00220 -0.00262 1.93453 A2 1.91151 -0.00033 0.00001 0.00002 0.00001 1.91151 A3 1.92982 0.00017 0.00005 0.00335 0.00340 1.93323 A4 1.91531 -0.00017 0.00012 0.00002 0.00013 1.91545 A5 1.91162 -0.00043 0.00020 -0.00423 -0.00404 1.90757 A6 1.85674 0.00024 0.00009 0.00326 0.00334 1.86009 A7 1.93545 0.00049 -0.00038 -0.00072 -0.00109 1.93436 A8 1.91189 -0.00033 -0.00002 -0.00035 -0.00040 1.91149 A9 1.92955 0.00018 0.00007 0.00326 0.00333 1.93288 A10 1.91500 -0.00014 0.00012 -0.00001 0.00010 1.91511 A11 1.91248 -0.00041 0.00018 -0.00429 -0.00411 1.90837 A12 1.85790 0.00019 0.00006 0.00222 0.00228 1.86018 A13 1.94284 -0.00025 -0.00048 -0.00260 -0.00314 1.93970 A14 1.92070 0.00001 -0.00025 -0.00607 -0.00625 1.91445 A15 1.93673 -0.00019 0.00015 0.00438 0.00451 1.94124 A16 1.90219 0.00015 0.00024 0.00054 0.00075 1.90294 A17 1.90454 0.00012 0.00051 -0.00011 0.00044 1.90498 A18 1.85446 0.00020 -0.00015 0.00413 0.00398 1.85844 A19 1.94072 -0.00059 0.00083 0.00000 0.00080 1.94153 A20 1.93496 -0.00044 0.00029 0.00684 0.00657 1.94153 A21 1.92140 -0.00245 -0.00044 -0.02832 -0.02873 1.89267 A22 1.88367 0.00217 0.00064 0.03283 0.03324 1.91691 A23 1.92807 0.00256 -0.00068 0.01166 0.01082 1.93889 A24 1.85280 -0.00115 -0.00065 -0.02261 -0.02347 1.82933 A25 1.94164 -0.00054 0.00083 -0.00013 0.00067 1.94231 A26 1.88404 0.00215 0.00065 0.03239 0.03281 1.91685 A27 1.92771 0.00253 -0.00069 0.01195 0.01110 1.93881 A28 1.93543 -0.00046 0.00030 0.00678 0.00654 1.94197 A29 1.92031 -0.00245 -0.00045 -0.02797 -0.02839 1.89192 A30 1.85248 -0.00115 -0.00064 -0.02270 -0.02356 1.82892 A31 1.94600 -0.00031 -0.00049 -0.00417 -0.00473 1.94127 A32 1.93544 -0.00020 0.00019 0.00477 0.00492 1.94036 A33 1.92102 0.00001 -0.00025 -0.00605 -0.00623 1.91479 A34 1.90305 0.00014 0.00049 0.00039 0.00092 1.90397 A35 1.90142 0.00021 0.00025 0.00133 0.00153 1.90296 A36 1.85434 0.00018 -0.00015 0.00414 0.00398 1.85833 D1 -0.97021 -0.00002 -0.00008 -0.00473 -0.00481 -0.97501 D2 1.14601 -0.00010 -0.00020 -0.00545 -0.00564 1.14037 D3 -3.09511 0.00004 -0.00010 -0.00103 -0.00113 -3.09624 D4 1.14725 -0.00012 -0.00021 -0.00612 -0.00633 1.14092 D5 -3.01972 -0.00020 -0.00032 -0.00684 -0.00717 -3.02689 D6 -0.97766 -0.00006 -0.00022 -0.00242 -0.00265 -0.98031 D7 -3.09535 0.00007 -0.00006 -0.00017 -0.00023 -3.09557 D8 -0.97913 -0.00001 -0.00018 -0.00088 -0.00106 -0.98019 D9 1.06293 0.00013 -0.00008 0.00354 0.00345 1.06639 D10 0.96864 -0.00013 -0.00023 0.00521 0.00497 0.97361 D11 3.09283 -0.00030 0.00019 0.00615 0.00630 3.09913 D12 -1.14355 -0.00019 -0.00004 0.01041 0.01032 -1.13323 D13 -1.14657 0.00007 -0.00005 0.00661 0.00657 -1.14000 D14 0.97761 -0.00010 0.00038 0.00754 0.00790 0.98552 D15 3.02442 0.00000 0.00015 0.01180 0.01193 3.03635 D16 3.10439 0.00013 -0.00033 0.00511 0.00479 3.10918 D17 -1.05461 -0.00004 0.00009 0.00604 0.00612 -1.04849 D18 0.99220 0.00006 -0.00014 0.01030 0.01015 1.00234 D19 0.97857 -0.00018 -0.00029 0.00013 -0.00017 0.97840 D20 -1.13228 -0.00021 -0.00010 0.00524 0.00510 -1.12717 D21 3.10337 -0.00034 0.00014 0.00124 0.00135 3.10472 D22 -1.13581 0.00001 -0.00009 0.00104 0.00096 -1.13485 D23 3.03652 -0.00002 0.00010 0.00616 0.00624 3.04276 D24 0.98899 -0.00015 0.00034 0.00216 0.00248 0.99147 D25 3.11344 0.00010 -0.00034 0.00084 0.00052 3.11396 D26 1.00259 0.00007 -0.00014 0.00596 0.00580 1.00838 D27 -1.04495 -0.00006 0.00009 0.00196 0.00204 -1.04291 D28 -0.97179 -0.00067 -0.00007 -0.00255 -0.00270 -0.97449 D29 1.12387 0.00138 0.00141 0.04345 0.04476 1.16863 D30 -3.11446 -0.00181 0.00051 0.00234 0.00279 -3.11167 D31 1.14987 -0.00072 -0.00053 -0.01145 -0.01201 1.13786 D32 -3.03765 0.00133 0.00095 0.03455 0.03545 -3.00221 D33 -0.99280 -0.00186 0.00005 -0.00656 -0.00652 -0.99932 D34 -3.11519 -0.00034 -0.00031 -0.00629 -0.00661 -3.12179 D35 -1.01952 0.00171 0.00118 0.03972 0.04085 -0.97867 D36 1.02533 -0.00148 0.00028 -0.00139 -0.00111 1.02421 D37 0.96356 0.00082 0.00055 0.00634 0.00705 0.97061 D38 -1.16363 0.00031 -0.00068 -0.02335 -0.02404 -1.18767 D39 3.10137 -0.00091 0.00008 -0.02108 -0.02097 3.08040 D40 -1.16224 0.00031 -0.00066 -0.02370 -0.02437 -1.18661 D41 2.99376 -0.00020 -0.00188 -0.05339 -0.05546 2.93830 D42 0.97557 -0.00141 -0.00112 -0.05112 -0.05239 0.92318 D43 3.10238 -0.00093 0.00011 -0.02164 -0.02151 3.08087 D44 0.97520 -0.00144 -0.00112 -0.05133 -0.05260 0.92260 D45 -1.04299 -0.00266 -0.00036 -0.04906 -0.04953 -1.09252 D46 -0.96141 -0.00075 -0.00015 -0.00839 -0.00862 -0.97004 D47 -3.10425 -0.00039 -0.00041 -0.01191 -0.01233 -3.11658 D48 1.16218 -0.00079 -0.00062 -0.01777 -0.01843 1.14375 D49 1.13564 0.00130 0.00135 0.03700 0.03824 1.17388 D50 -1.00720 0.00166 0.00109 0.03348 0.03453 -0.97267 D51 -3.02396 0.00126 0.00088 0.02761 0.02843 -2.99553 D52 -3.10348 -0.00189 0.00046 -0.00403 -0.00363 -3.10711 D53 1.03686 -0.00154 0.00020 -0.00754 -0.00734 1.02952 D54 -0.97989 -0.00194 -0.00001 -0.01341 -0.01344 -0.99333 Item Value Threshold Converged? Maximum Force 0.005833 0.000450 NO RMS Force 0.001556 0.000300 NO Maximum Displacement 0.072252 0.001800 NO RMS Displacement 0.016197 0.001200 NO Predicted change in Energy=-8.959298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076570 -0.068064 -0.010021 2 6 0 -0.093315 -0.026440 1.524032 3 6 0 1.337047 -0.016030 2.086119 4 6 0 2.144782 1.148396 1.515375 5 6 0 2.158256 1.116613 -0.012868 6 6 0 0.739434 1.103163 -0.579943 7 1 0 0.790964 1.054595 -1.672881 8 1 0 0.246390 2.052477 -0.333412 9 1 0 2.731416 0.255515 -0.360095 10 35 0 3.113713 2.692913 -0.751853 11 1 0 1.755705 2.107000 1.862271 12 35 0 3.988005 1.053331 2.248380 13 1 0 1.840438 -0.958490 1.833950 14 1 0 1.333010 0.051253 3.179220 15 1 0 -0.631031 0.871003 1.861262 16 1 0 -0.636651 -0.887649 1.929931 17 1 0 0.356010 -1.020760 -0.346922 18 1 0 -1.096003 -0.028326 -0.411047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534709 0.000000 3 C 2.528799 1.536876 0.000000 4 C 2.956521 2.527725 1.527768 0.000000 5 C 2.529410 2.956046 2.522502 1.528633 0.000000 6 C 1.537025 2.529068 2.952562 2.523372 1.528009 7 H 2.185882 3.488673 3.946458 3.465053 2.151505 8 H 2.169235 2.808450 3.364875 2.799869 2.152631 9 H 2.848164 3.407130 2.828774 2.158417 1.091131 10 Br 4.283832 4.781168 4.306855 2.909412 1.985879 11 H 3.404940 2.843387 2.175463 1.091164 2.158486 12 Br 4.783166 4.283428 2.863117 1.985901 2.909507 13 H 2.804997 2.168909 1.097826 2.152460 2.796033 14 H 3.488898 2.186341 1.095177 2.151994 3.464889 15 H 2.165866 1.099212 2.170420 2.811001 3.369394 16 H 2.179180 1.096197 2.163239 3.471845 3.950069 17 H 1.099207 2.165879 2.809200 3.372402 2.815679 18 H 1.096196 2.179431 3.486507 3.949489 3.472699 6 7 8 9 10 6 C 0.000000 7 H 1.095230 0.000000 8 H 1.097755 1.756846 0.000000 9 H 2.175967 2.475336 3.066779 0.000000 10 Br 2.862527 2.987899 2.967624 2.498106 0.000000 11 H 2.829294 3.812556 2.664963 3.052691 3.003519 12 Br 4.307564 5.059383 4.654419 3.003276 3.529024 13 H 3.359985 4.177531 4.037866 2.661105 4.651919 14 H 3.948437 4.984315 4.186194 3.811038 5.059902 15 H 2.809191 3.813915 2.642412 4.076678 4.916384 16 H 3.486604 4.334818 3.814030 4.230238 5.837604 17 H 2.170797 2.500890 3.075221 2.696591 4.643303 18 H 2.162781 2.515072 2.477456 3.838267 5.024242 11 12 13 14 15 11 H 0.000000 12 Br 2.498491 0.000000 13 H 3.066791 2.971737 0.000000 14 H 2.477725 2.986574 1.756933 0.000000 15 H 2.687787 4.638814 3.075053 2.503290 0.000000 16 H 3.833519 5.025561 2.479961 2.514324 1.760001 17 H 4.077078 4.922280 2.638865 3.812797 3.070683 18 H 4.226090 5.838636 3.811549 4.335488 2.487646 16 17 18 16 H 0.000000 17 H 2.487399 0.000000 18 H 2.535669 1.759937 0.000000 Stoichiometry C6H10Br2 Framework group C1[X(C6H10Br2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950892 -0.648838 0.389800 2 6 0 -2.944222 0.671527 -0.392455 3 6 0 -1.672740 1.479902 -0.089386 4 6 0 -0.416527 0.662045 -0.384534 5 6 0 -0.421502 -0.658197 0.385956 6 6 0 -1.684193 -1.467038 0.092363 7 1 0 -1.662705 -2.390724 0.680471 8 1 0 -1.678194 -1.769624 -0.962849 9 1 0 -0.315664 -0.463586 1.454363 10 35 0 1.156982 -1.766891 -0.086171 11 1 0 -0.314055 0.466613 -1.453153 12 35 0 1.171460 1.757913 0.085760 13 1 0 -1.666398 1.776935 0.967474 14 1 0 -1.643483 2.406358 -0.672684 15 1 0 -3.001784 0.460525 -1.469688 16 1 0 -3.825492 1.274359 -0.144251 17 1 0 -3.012100 -0.437431 1.466748 18 1 0 -3.835133 -1.245589 0.137509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8925548 0.8349152 0.4466282 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 931.3842818525 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 170 RedAO= T EigKep= 7.40D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379080/Gau-15456.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001233 -0.000046 0.000567 Ang= 0.16 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=108248984. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -5378.09489407 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000465337 -0.000291963 0.000585685 2 6 -0.000605520 -0.000244805 -0.000544146 3 6 -0.001359686 -0.002326609 0.001367882 4 6 0.000910889 0.001200781 -0.002851886 5 6 0.001443157 0.000095146 0.002822521 6 6 -0.002605638 0.000089407 -0.001484280 7 1 0.000127850 -0.000284004 0.000185784 8 1 0.000242641 -0.000086826 0.000382530 9 1 0.000684852 -0.000083816 -0.000668435 10 35 0.000920815 0.000362659 -0.000035720 11 1 0.000379431 0.000622203 0.000685301 12 35 0.000771549 0.000539711 -0.000001300 13 1 0.000076378 0.000254236 -0.000310914 14 1 -0.000210823 0.000340063 -0.000181418 15 1 0.000028189 0.000099541 -0.000003506 16 1 -0.000182686 -0.000206612 -0.000051638 17 1 0.000131266 -0.000017480 0.000024416 18 1 -0.000287328 -0.000061631 0.000079124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851886 RMS 0.000909411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003014000 RMS 0.000519123 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -9.15D-04 DEPred=-8.96D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.8030D+00 5.3994D-01 Trust test= 1.02D+00 RLast= 1.80D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00676 0.00691 0.00784 0.02078 0.02133 Eigenvalues --- 0.03885 0.04129 0.04272 0.04399 0.04841 Eigenvalues --- 0.04984 0.05020 0.05270 0.05602 0.06057 Eigenvalues --- 0.06338 0.08107 0.08134 0.08167 0.08180 Eigenvalues --- 0.08375 0.08593 0.09482 0.10879 0.12044 Eigenvalues --- 0.13880 0.15485 0.17013 0.17436 0.20270 Eigenvalues --- 0.22333 0.28405 0.28866 0.28964 0.29927 Eigenvalues --- 0.30250 0.30777 0.32762 0.32773 0.32783 Eigenvalues --- 0.32792 0.32816 0.32913 0.32928 0.32940 Eigenvalues --- 0.32996 0.35767 7.31396 RFO step: Lambda=-1.37635717D-04 EMin= 6.75726850D-03 Quartic linear search produced a step of 0.10431. Iteration 1 RMS(Cart)= 0.00517689 RMS(Int)= 0.00002081 Iteration 2 RMS(Cart)= 0.00001651 RMS(Int)= 0.00001304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90018 -0.00055 0.00036 -0.00159 -0.00124 2.89894 R2 2.90456 0.00074 0.00059 0.00256 0.00314 2.90770 R3 2.07720 0.00006 0.00007 0.00013 0.00020 2.07740 R4 2.07151 0.00023 0.00007 0.00061 0.00068 2.07219 R5 2.90427 0.00070 0.00065 0.00267 0.00332 2.90759 R6 2.07721 0.00007 0.00007 0.00015 0.00022 2.07743 R7 2.07151 0.00023 0.00005 0.00062 0.00067 2.07218 R8 2.88706 0.00301 0.00120 0.00925 0.01045 2.89751 R9 2.07459 -0.00012 0.00015 -0.00052 -0.00037 2.07422 R10 2.06958 -0.00016 -0.00003 -0.00064 -0.00067 2.06891 R11 2.88870 -0.00133 -0.00189 -0.00820 -0.01008 2.87862 R12 2.06200 0.00063 0.00128 0.00076 0.00204 2.06404 R13 3.75281 0.00069 0.00363 0.00429 0.00792 3.76072 R14 2.88752 0.00297 0.00116 0.00885 0.01002 2.89754 R15 2.06194 0.00064 0.00129 0.00078 0.00207 2.06401 R16 3.75277 0.00074 0.00363 0.00429 0.00792 3.76069 R17 2.06968 -0.00016 -0.00004 -0.00066 -0.00070 2.06898 R18 2.07446 -0.00010 0.00016 -0.00048 -0.00032 2.07414 A1 1.93453 0.00000 -0.00027 0.00002 -0.00025 1.93427 A2 1.91151 0.00002 0.00000 -0.00064 -0.00064 1.91087 A3 1.93323 -0.00014 0.00036 -0.00092 -0.00057 1.93266 A4 1.91545 -0.00010 0.00001 -0.00074 -0.00073 1.91472 A5 1.90757 0.00018 -0.00042 0.00162 0.00120 1.90877 A6 1.86009 0.00004 0.00035 0.00068 0.00103 1.86111 A7 1.93436 -0.00008 -0.00011 0.00004 -0.00008 1.93428 A8 1.91149 0.00002 -0.00004 -0.00066 -0.00070 1.91079 A9 1.93288 -0.00007 0.00035 -0.00066 -0.00031 1.93256 A10 1.91511 -0.00005 0.00001 -0.00044 -0.00043 1.91467 A11 1.90837 0.00017 -0.00043 0.00120 0.00077 1.90914 A12 1.86018 0.00002 0.00024 0.00054 0.00078 1.86096 A13 1.93970 0.00049 -0.00033 0.00192 0.00158 1.94128 A14 1.91445 -0.00006 -0.00065 0.00003 -0.00061 1.91384 A15 1.94124 -0.00023 0.00047 -0.00118 -0.00071 1.94052 A16 1.90294 -0.00033 0.00008 -0.00300 -0.00293 1.90002 A17 1.90498 -0.00016 0.00005 -0.00134 -0.00129 1.90369 A18 1.85844 0.00028 0.00042 0.00357 0.00399 1.86243 A19 1.94153 -0.00035 0.00008 0.00098 0.00105 1.94258 A20 1.94153 -0.00008 0.00069 0.00118 0.00179 1.94332 A21 1.89267 0.00091 -0.00300 0.00649 0.00350 1.89617 A22 1.91691 0.00044 0.00347 0.00285 0.00629 1.92319 A23 1.93889 -0.00047 0.00113 -0.00418 -0.00306 1.93582 A24 1.82933 -0.00045 -0.00245 -0.00782 -0.01028 1.81905 A25 1.94231 -0.00034 0.00007 0.00057 0.00064 1.94294 A26 1.91685 0.00044 0.00342 0.00276 0.00615 1.92300 A27 1.93881 -0.00049 0.00116 -0.00401 -0.00287 1.93594 A28 1.94197 -0.00011 0.00068 0.00085 0.00146 1.94343 A29 1.89192 0.00094 -0.00296 0.00693 0.00398 1.89590 A30 1.82892 -0.00044 -0.00246 -0.00756 -0.01003 1.81889 A31 1.94127 0.00044 -0.00049 0.00084 0.00034 1.94161 A32 1.94036 -0.00019 0.00051 -0.00034 0.00017 1.94053 A33 1.91479 -0.00007 -0.00065 -0.00023 -0.00087 1.91392 A34 1.90397 -0.00015 0.00010 -0.00078 -0.00068 1.90329 A35 1.90296 -0.00031 0.00016 -0.00312 -0.00297 1.89999 A36 1.85833 0.00027 0.00042 0.00367 0.00408 1.86241 D1 -0.97501 0.00016 -0.00050 0.00047 -0.00003 -0.97504 D2 1.14037 0.00007 -0.00059 -0.00049 -0.00108 1.13929 D3 -3.09624 0.00006 -0.00012 -0.00062 -0.00074 -3.09697 D4 1.14092 0.00006 -0.00066 -0.00086 -0.00152 1.13939 D5 -3.02689 -0.00004 -0.00075 -0.00183 -0.00257 -3.02946 D6 -0.98031 -0.00005 -0.00028 -0.00196 -0.00223 -0.98254 D7 -3.09557 0.00003 -0.00002 -0.00097 -0.00099 -3.09657 D8 -0.98019 -0.00006 -0.00011 -0.00193 -0.00205 -0.98224 D9 1.06639 -0.00007 0.00036 -0.00206 -0.00170 1.06468 D10 0.97361 -0.00003 0.00052 0.00000 0.00052 0.97412 D11 3.09913 -0.00004 0.00066 -0.00065 0.00000 3.09913 D12 -1.13323 0.00013 0.00108 0.00352 0.00459 -1.12864 D13 -1.14000 0.00001 0.00069 0.00127 0.00196 -1.13804 D14 0.98552 -0.00001 0.00082 0.00063 0.00145 0.98696 D15 3.03635 0.00017 0.00124 0.00479 0.00604 3.04239 D16 3.10918 -0.00008 0.00050 -0.00006 0.00045 3.10963 D17 -1.04849 -0.00010 0.00064 -0.00070 -0.00007 -1.04856 D18 1.00234 0.00007 0.00106 0.00346 0.00452 1.00687 D19 0.97840 -0.00006 -0.00002 -0.00303 -0.00304 0.97536 D20 -1.12717 0.00008 0.00053 -0.00052 0.00001 -1.12717 D21 3.10472 -0.00008 0.00014 -0.00423 -0.00409 3.10063 D22 -1.13485 0.00000 0.00010 -0.00193 -0.00183 -1.13668 D23 3.04276 0.00014 0.00065 0.00057 0.00122 3.04398 D24 0.99147 -0.00002 0.00026 -0.00314 -0.00288 0.98859 D25 3.11396 -0.00009 0.00005 -0.00303 -0.00297 3.11099 D26 1.00838 0.00005 0.00060 -0.00053 0.00008 1.00846 D27 -1.04291 -0.00011 0.00021 -0.00423 -0.00402 -1.04693 D28 -0.97449 -0.00016 -0.00028 0.00353 0.00324 -0.97125 D29 1.16863 0.00010 0.00467 0.00874 0.01340 1.18203 D30 -3.11167 0.00004 0.00029 0.00375 0.00404 -3.10764 D31 1.13786 -0.00015 -0.00125 0.00280 0.00155 1.13941 D32 -3.00221 0.00011 0.00370 0.00802 0.01171 -2.99049 D33 -0.99932 0.00006 -0.00068 0.00303 0.00235 -0.99698 D34 -3.12179 -0.00009 -0.00069 0.00466 0.00398 -3.11782 D35 -0.97867 0.00017 0.00426 0.00988 0.01414 -0.96453 D36 1.02421 0.00012 -0.00012 0.00489 0.00477 1.02898 D37 0.97061 -0.00046 0.00074 -0.00428 -0.00352 0.96709 D38 -1.18767 -0.00040 -0.00251 -0.00772 -0.01023 -1.19790 D39 3.08040 0.00016 -0.00219 0.00218 0.00001 3.08040 D40 -1.18661 -0.00043 -0.00254 -0.00848 -0.01102 -1.19763 D41 2.93830 -0.00037 -0.00579 -0.01192 -0.01774 2.92056 D42 0.92318 0.00020 -0.00546 -0.00201 -0.00750 0.91568 D43 3.08087 0.00013 -0.00224 0.00179 -0.00045 3.08043 D44 0.92260 0.00020 -0.00549 -0.00165 -0.00716 0.91543 D45 -1.09252 0.00076 -0.00517 0.00825 0.00308 -1.08945 D46 -0.97004 -0.00016 -0.00090 0.00072 -0.00019 -0.97023 D47 -3.11658 -0.00011 -0.00129 0.00112 -0.00016 -3.11675 D48 1.14375 -0.00017 -0.00192 -0.00110 -0.00302 1.14072 D49 1.17388 0.00009 0.00399 0.00530 0.00927 1.18315 D50 -0.97267 0.00014 0.00360 0.00570 0.00930 -0.96337 D51 -2.99553 0.00008 0.00297 0.00348 0.00644 -2.98909 D52 -3.10711 0.00004 -0.00038 0.00070 0.00031 -3.10680 D53 1.02952 0.00009 -0.00077 0.00111 0.00034 1.02986 D54 -0.99333 0.00003 -0.00140 -0.00112 -0.00252 -0.99585 Item Value Threshold Converged? Maximum Force 0.003014 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.022793 0.001800 NO RMS Displacement 0.005178 0.001200 NO Predicted change in Energy=-7.508505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079807 -0.071003 -0.010052 2 6 0 -0.097872 -0.028641 1.523309 3 6 0 1.333683 -0.016473 2.087123 4 6 0 2.146819 1.149484 1.512357 5 6 0 2.159906 1.117357 -0.010547 6 6 0 0.736397 1.102187 -0.580140 7 1 0 0.789131 1.053520 -1.672644 8 1 0 0.243971 2.050659 -0.329921 9 1 0 2.738934 0.261507 -0.364394 10 35 0 3.122181 2.696265 -0.746389 11 1 0 1.767767 2.110900 1.865903 12 35 0 3.996388 1.055286 2.240834 13 1 0 1.837584 -0.958585 1.835537 14 1 0 1.328036 0.055515 3.179562 15 1 0 -0.636036 0.869278 1.858931 16 1 0 -0.641523 -0.890210 1.928981 17 1 0 0.355596 -1.023056 -0.345469 18 1 0 -1.099554 -0.033489 -0.411480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534053 0.000000 3 C 2.529639 1.538631 0.000000 4 C 2.960604 2.535101 1.533297 0.000000 5 C 2.535451 2.960335 2.523575 1.523299 0.000000 6 C 1.538689 2.529679 2.953378 2.523899 1.533311 7 H 2.187194 3.488834 3.946806 3.463634 2.155381 8 H 2.169930 2.806208 3.361935 2.797666 2.154962 9 H 2.860318 3.419807 2.839356 2.159004 1.092227 10 Br 4.295659 4.790134 4.311202 2.906165 1.990072 11 H 3.419567 2.859303 2.182449 1.092244 2.159158 12 Br 4.790655 4.295661 2.874420 1.990090 2.906068 13 H 2.805422 2.169856 1.097629 2.155001 2.796686 14 H 3.488791 2.187114 1.094822 2.155630 3.463568 15 H 2.164860 1.099327 2.171732 2.818317 3.372503 16 H 2.178641 1.096553 2.165610 3.479767 3.954756 17 H 1.099311 2.164908 2.808447 3.373415 2.819410 18 H 1.096557 2.178716 3.487686 3.954682 3.479838 6 7 8 9 10 6 C 0.000000 7 H 1.094859 0.000000 8 H 1.097585 1.759088 0.000000 9 H 2.182531 2.478010 3.070357 0.000000 10 Br 2.874141 2.999947 2.978984 2.494161 0.000000 11 H 2.839780 3.820615 2.673429 3.055756 3.000193 12 Br 4.311337 5.059823 4.656198 2.999748 3.518600 13 H 3.360787 4.177937 4.035389 2.672219 4.655584 14 H 3.947266 4.983004 4.179983 3.820037 5.060197 15 H 2.808360 3.812751 2.638398 4.086928 4.924405 16 H 3.487693 4.335500 3.812539 4.244233 5.846869 17 H 2.171805 2.502301 3.075780 2.707538 4.652749 18 H 2.165392 2.517788 2.481005 3.850095 5.038529 11 12 13 14 15 11 H 0.000000 12 Br 2.494323 0.000000 13 H 3.070430 2.979996 0.000000 14 H 2.478643 3.000142 1.759102 0.000000 15 H 2.705539 4.651860 3.075781 2.502770 0.000000 16 H 3.849068 5.039090 2.481810 2.517442 1.760891 17 H 4.087307 4.925833 2.637658 3.812453 3.069795 18 H 4.243396 5.847121 3.812044 4.335516 2.486887 16 17 18 16 H 0.000000 17 H 2.486970 0.000000 18 H 2.534072 1.760983 0.000000 Stoichiometry C6H10Br2 Framework group C1[X(C6H10Br2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957574 -0.656377 0.392296 2 6 0 -2.956071 0.661551 -0.392803 3 6 0 -1.684962 1.475201 -0.093403 4 6 0 -0.420985 0.657676 -0.384982 5 6 0 -0.422133 -0.656638 0.385093 6 6 0 -1.687516 -1.472218 0.094099 7 1 0 -1.661950 -2.394217 0.683997 8 1 0 -1.681038 -1.772713 -0.961531 9 1 0 -0.308651 -0.466742 1.454682 10 35 0 1.166627 -1.758197 -0.086922 11 1 0 -0.308338 0.467762 -1.454673 12 35 0 1.170015 1.756108 0.086847 13 1 0 -1.678322 1.774386 0.962643 14 1 0 -1.658000 2.397859 -0.682140 15 1 0 -3.013757 0.446978 -1.469442 16 1 0 -3.839442 1.262035 -0.144805 17 1 0 -3.016036 -0.441801 1.468876 18 1 0 -3.841489 -1.255616 0.143208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8864957 0.8390658 0.4463440 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 930.8694849634 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 170 RedAO= T EigKep= 7.40D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379080/Gau-15456.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000004 -0.000028 -0.001520 Ang= -0.17 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=108248984. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -5378.09496123 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000255068 0.000070388 0.000193281 2 6 0.000144976 0.000187626 -0.000208707 3 6 -0.000465773 -0.000461808 0.000171484 4 6 0.000428556 0.000217062 0.000600033 5 6 0.000428144 0.000239137 -0.000607072 6 6 -0.000612270 -0.000160849 -0.000195239 7 1 0.000101251 -0.000097522 0.000064778 8 1 0.000171518 -0.000006244 0.000087429 9 1 -0.000269123 0.000085857 0.000054777 10 35 -0.000177942 -0.000026166 -0.000111463 11 1 -0.000061148 -0.000272466 -0.000059331 12 35 -0.000145137 -0.000136725 0.000113559 13 1 0.000088782 0.000163395 -0.000070327 14 1 -0.000012641 0.000166469 -0.000047370 15 1 0.000038138 -0.000026846 0.000070505 16 1 0.000062016 -0.000007270 0.000005678 17 1 -0.000001298 0.000040416 -0.000066829 18 1 0.000026884 0.000025546 0.000004814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612270 RMS 0.000224288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000724045 RMS 0.000119496 Search for a local minimum. Step number 10 out of a maximum of 108 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 7 8 9 10 DE= -6.72D-05 DEPred=-7.51D-05 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 1.8030D+00 1.5091D-01 Trust test= 8.94D-01 RLast= 5.03D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00666 0.00676 0.00771 0.02082 0.02130 Eigenvalues --- 0.03882 0.04253 0.04260 0.04353 0.04832 Eigenvalues --- 0.04983 0.05010 0.05469 0.05602 0.06095 Eigenvalues --- 0.06339 0.08103 0.08127 0.08167 0.08170 Eigenvalues --- 0.08377 0.08599 0.09521 0.10827 0.12041 Eigenvalues --- 0.13764 0.15489 0.16818 0.17457 0.22186 Eigenvalues --- 0.22339 0.27122 0.28566 0.28875 0.30165 Eigenvalues --- 0.30255 0.31173 0.32758 0.32771 0.32779 Eigenvalues --- 0.32792 0.32816 0.32910 0.32928 0.32939 Eigenvalues --- 0.33008 0.36437 7.31396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.67797260D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90682 0.09318 Iteration 1 RMS(Cart)= 0.00148275 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89894 -0.00015 0.00012 -0.00095 -0.00083 2.89811 R2 2.90770 -0.00025 -0.00029 -0.00067 -0.00097 2.90673 R3 2.07740 -0.00001 -0.00002 0.00000 -0.00002 2.07738 R4 2.07219 -0.00003 -0.00006 0.00003 -0.00003 2.07216 R5 2.90759 -0.00025 -0.00031 -0.00061 -0.00092 2.90667 R6 2.07743 -0.00002 -0.00002 -0.00001 -0.00003 2.07740 R7 2.07218 -0.00002 -0.00006 0.00004 -0.00002 2.07216 R8 2.89751 0.00008 -0.00097 0.00186 0.00089 2.89840 R9 2.07422 -0.00009 0.00003 -0.00030 -0.00026 2.07396 R10 2.06891 -0.00003 0.00006 -0.00015 -0.00009 2.06882 R11 2.87862 0.00072 0.00094 0.00237 0.00331 2.88193 R12 2.06404 -0.00024 -0.00019 -0.00042 -0.00061 2.06344 R13 3.76072 -0.00009 -0.00074 -0.00032 -0.00105 3.75967 R14 2.89754 0.00009 -0.00093 0.00181 0.00088 2.89842 R15 2.06401 -0.00023 -0.00019 -0.00039 -0.00058 2.06343 R16 3.76069 -0.00007 -0.00074 -0.00031 -0.00105 3.75964 R17 2.06898 -0.00005 0.00007 -0.00021 -0.00014 2.06884 R18 2.07414 -0.00007 0.00003 -0.00023 -0.00020 2.07393 A1 1.93427 0.00013 0.00002 0.00022 0.00024 1.93452 A2 1.91087 0.00001 0.00006 0.00066 0.00072 1.91159 A3 1.93266 -0.00004 0.00005 -0.00036 -0.00031 1.93236 A4 1.91472 -0.00006 0.00007 -0.00027 -0.00020 1.91452 A5 1.90877 -0.00007 -0.00011 -0.00032 -0.00043 1.90834 A6 1.86111 0.00002 -0.00010 0.00006 -0.00003 1.86108 A7 1.93428 0.00013 0.00001 0.00020 0.00021 1.93449 A8 1.91079 0.00001 0.00007 0.00071 0.00078 1.91157 A9 1.93256 -0.00002 0.00003 -0.00025 -0.00022 1.93234 A10 1.91467 -0.00006 0.00004 -0.00019 -0.00015 1.91452 A11 1.90914 -0.00009 -0.00007 -0.00061 -0.00069 1.90846 A12 1.86096 0.00002 -0.00007 0.00014 0.00007 1.86103 A13 1.94128 -0.00001 -0.00015 0.00046 0.00031 1.94159 A14 1.91384 0.00010 0.00006 0.00097 0.00102 1.91486 A15 1.94052 0.00000 0.00007 -0.00023 -0.00017 1.94036 A16 1.90002 -0.00011 0.00027 -0.00153 -0.00126 1.89876 A17 1.90369 -0.00004 0.00012 -0.00128 -0.00116 1.90253 A18 1.86243 0.00006 -0.00037 0.00162 0.00124 1.86367 A19 1.94258 -0.00009 -0.00010 0.00038 0.00028 1.94286 A20 1.94332 -0.00006 -0.00017 -0.00113 -0.00129 1.94203 A21 1.89617 -0.00019 -0.00033 -0.00043 -0.00075 1.89542 A22 1.92319 0.00001 -0.00059 0.00000 -0.00058 1.92261 A23 1.93582 0.00029 0.00029 0.00113 0.00141 1.93724 A24 1.81905 0.00004 0.00096 0.00003 0.00098 1.82003 A25 1.94294 -0.00010 -0.00006 0.00013 0.00007 1.94302 A26 1.92300 0.00002 -0.00057 0.00007 -0.00050 1.92249 A27 1.93594 0.00027 0.00027 0.00108 0.00135 1.93729 A28 1.94343 -0.00007 -0.00014 -0.00124 -0.00137 1.94206 A29 1.89590 -0.00016 -0.00037 -0.00021 -0.00058 1.89532 A30 1.81889 0.00005 0.00093 0.00017 0.00110 1.81999 A31 1.94161 -0.00001 -0.00003 0.00014 0.00011 1.94173 A32 1.94053 -0.00001 -0.00002 -0.00014 -0.00016 1.94037 A33 1.91392 0.00010 0.00008 0.00087 0.00095 1.91487 A34 1.90329 -0.00003 0.00006 -0.00097 -0.00091 1.90239 A35 1.89999 -0.00011 0.00028 -0.00152 -0.00125 1.89874 A36 1.86241 0.00006 -0.00038 0.00163 0.00125 1.86366 D1 -0.97504 -0.00005 0.00000 -0.00190 -0.00189 -0.97694 D2 1.13929 -0.00003 0.00010 -0.00154 -0.00144 1.13785 D3 -3.09697 -0.00001 0.00007 -0.00108 -0.00102 -3.09799 D4 1.13939 -0.00003 0.00014 -0.00166 -0.00152 1.13788 D5 -3.02946 -0.00001 0.00024 -0.00130 -0.00106 -3.03052 D6 -0.98254 0.00001 0.00021 -0.00085 -0.00064 -0.98318 D7 -3.09657 -0.00002 0.00009 -0.00139 -0.00130 -3.09787 D8 -0.98224 0.00000 0.00019 -0.00103 -0.00084 -0.98308 D9 1.06468 0.00002 0.00016 -0.00058 -0.00042 1.06426 D10 0.97412 0.00001 -0.00005 0.00107 0.00103 0.97515 D11 3.09913 -0.00004 0.00000 -0.00016 -0.00016 3.09897 D12 -1.12864 0.00009 -0.00043 0.00231 0.00188 -1.12675 D13 -1.13804 -0.00005 -0.00018 0.00029 0.00010 -1.13794 D14 0.98696 -0.00010 -0.00013 -0.00095 -0.00108 0.98588 D15 3.04239 0.00003 -0.00056 0.00153 0.00096 3.04335 D16 3.10963 0.00000 -0.00004 0.00055 0.00051 3.11013 D17 -1.04856 -0.00005 0.00001 -0.00068 -0.00068 -1.04923 D18 1.00687 0.00008 -0.00042 0.00179 0.00137 1.00823 D19 0.97536 0.00000 0.00028 0.00005 0.00034 0.97569 D20 -1.12717 0.00008 0.00000 0.00103 0.00103 -1.12614 D21 3.10063 -0.00006 0.00038 -0.00142 -0.00104 3.09958 D22 -1.13668 -0.00006 0.00017 -0.00084 -0.00067 -1.13735 D23 3.04398 0.00003 -0.00011 0.00014 0.00002 3.04400 D24 0.98859 -0.00012 0.00027 -0.00232 -0.00205 0.98654 D25 3.11099 0.00000 0.00028 -0.00055 -0.00027 3.11072 D26 1.00846 0.00008 -0.00001 0.00043 0.00042 1.00889 D27 -1.04693 -0.00006 0.00037 -0.00202 -0.00165 -1.04858 D28 -0.97125 0.00007 -0.00030 0.00242 0.00212 -0.96913 D29 1.18203 -0.00002 -0.00125 0.00188 0.00063 1.18267 D30 -3.10764 -0.00011 -0.00038 0.00105 0.00068 -3.10696 D31 1.13941 0.00012 -0.00014 0.00291 0.00276 1.14217 D32 -2.99049 0.00002 -0.00109 0.00237 0.00128 -2.98921 D33 -0.99698 -0.00007 -0.00022 0.00154 0.00132 -0.99565 D34 -3.11782 0.00010 -0.00037 0.00329 0.00292 -3.11490 D35 -0.96453 0.00001 -0.00132 0.00275 0.00143 -0.96310 D36 1.02898 -0.00008 -0.00044 0.00192 0.00147 1.03046 D37 0.96709 -0.00008 0.00033 -0.00340 -0.00307 0.96402 D38 -1.19790 0.00007 0.00095 -0.00195 -0.00100 -1.19889 D39 3.08040 -0.00016 0.00000 -0.00282 -0.00282 3.07758 D40 -1.19763 0.00005 0.00103 -0.00222 -0.00119 -1.19882 D41 2.92056 0.00020 0.00165 -0.00077 0.00088 2.92144 D42 0.91568 -0.00003 0.00070 -0.00164 -0.00094 0.91473 D43 3.08043 -0.00017 0.00004 -0.00291 -0.00287 3.07756 D44 0.91543 -0.00003 0.00067 -0.00146 -0.00079 0.91464 D45 -1.08945 -0.00026 -0.00029 -0.00233 -0.00262 -1.09207 D46 -0.97023 0.00007 0.00002 0.00154 0.00156 -0.96867 D47 -3.11675 0.00010 0.00002 0.00229 0.00230 -3.11444 D48 1.14072 0.00011 0.00028 0.00171 0.00200 1.14272 D49 1.18315 -0.00003 -0.00086 0.00083 -0.00003 1.18312 D50 -0.96337 0.00001 -0.00087 0.00158 0.00071 -0.96266 D51 -2.98909 0.00001 -0.00060 0.00100 0.00040 -2.98868 D52 -3.10680 -0.00010 -0.00003 0.00024 0.00021 -3.10660 D53 1.02986 -0.00007 -0.00003 0.00098 0.00095 1.03081 D54 -0.99585 -0.00006 0.00024 0.00041 0.00064 -0.99521 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.007640 0.001800 NO RMS Displacement 0.001482 0.001200 NO Predicted change in Energy=-4.984017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078973 -0.071215 -0.009882 2 6 0 -0.097689 -0.027999 1.523006 3 6 0 1.333052 -0.016619 2.087580 4 6 0 2.147949 1.148892 1.513147 5 6 0 2.160063 1.118544 -0.011554 6 6 0 0.735802 1.102050 -0.580480 7 1 0 0.788915 1.052364 -1.672844 8 1 0 0.244079 2.050692 -0.329994 9 1 0 2.738228 0.262822 -0.366171 10 35 0 3.119281 2.698111 -0.748466 11 1 0 1.768963 2.109718 1.867378 12 35 0 3.996282 1.051243 2.242779 13 1 0 1.837613 -0.958354 1.836505 14 1 0 1.326578 0.057043 3.179854 15 1 0 -0.635570 0.870042 1.858698 16 1 0 -0.641459 -0.889468 1.928701 17 1 0 0.357168 -1.022910 -0.345323 18 1 0 -1.098681 -0.034454 -0.411435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533612 0.000000 3 C 2.529060 1.538146 0.000000 4 C 2.960990 2.535362 1.533769 0.000000 5 C 2.535510 2.960892 2.525649 1.525051 0.000000 6 C 1.538177 2.529105 2.954094 2.525792 1.533776 7 H 2.186573 3.488082 3.947100 3.465088 2.155067 8 H 2.170098 2.805597 3.362187 2.799131 2.154367 9 H 2.859221 3.419941 2.841391 2.159951 1.091920 10 Br 4.294590 4.789590 4.313182 2.908344 1.989516 11 H 3.419860 2.858814 2.181700 1.091923 2.160039 12 Br 4.789791 4.294583 2.873536 1.989532 2.908307 13 H 2.805256 2.170077 1.097490 2.154381 2.798714 14 H 3.488043 2.186530 1.094774 2.155156 3.465049 15 H 2.165031 1.099311 2.171182 2.818713 3.372708 16 H 2.178080 1.096541 2.164671 3.479711 3.955404 17 H 1.099301 2.165040 2.807844 3.373060 2.819159 18 H 1.096540 2.178093 3.486935 3.955367 3.479759 6 7 8 9 10 6 C 0.000000 7 H 1.094783 0.000000 8 H 1.097478 1.759760 0.000000 9 H 2.181729 2.476003 3.068969 0.000000 10 Br 2.873431 2.998928 2.976753 2.494391 0.000000 11 H 2.841624 3.822521 2.675294 3.056017 3.002034 12 Br 4.313248 5.061553 4.658014 3.001821 3.525458 13 H 3.361706 4.178311 4.035769 2.674726 4.657734 14 H 3.947298 4.982813 4.179172 3.822224 5.061692 15 H 2.807860 3.812374 2.637819 4.086719 4.923216 16 H 3.486972 4.334491 3.811879 4.244584 5.846462 17 H 2.171201 2.501096 3.075720 2.706102 4.651644 18 H 2.164612 2.517011 2.481426 3.848674 5.037034 11 12 13 14 15 11 H 0.000000 12 Br 2.494443 0.000000 13 H 3.068995 2.977145 0.000000 14 H 2.476241 2.998977 1.759766 0.000000 15 H 2.705300 4.651281 3.075738 2.501289 0.000000 16 H 3.848247 5.037226 2.481742 2.516831 1.760912 17 H 4.086878 4.923773 2.637472 3.812208 3.070262 18 H 4.244272 5.846558 3.811646 4.334468 2.487185 16 17 18 16 H 0.000000 17 H 2.487217 0.000000 18 H 2.533049 1.760940 0.000000 Stoichiometry C6H10Br2 Framework group C1[X(C6H10Br2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955557 -0.657091 0.393373 2 6 0 -2.954943 0.659211 -0.393591 3 6 0 -1.685303 1.474571 -0.095106 4 6 0 -0.419596 0.658298 -0.385158 5 6 0 -0.420060 -0.657888 0.385188 6 6 0 -1.686347 -1.473372 0.095411 7 1 0 -1.660418 -2.394187 0.687001 8 1 0 -1.679100 -1.774482 -0.959927 9 1 0 -0.307290 -0.467909 1.454524 10 35 0 1.166815 -1.760997 -0.087203 11 1 0 -0.307155 0.468357 -1.454539 12 35 0 1.168192 1.760146 0.087173 13 1 0 -1.677970 1.775133 0.960401 14 1 0 -1.658793 2.395667 -0.686216 15 1 0 -3.012299 0.443726 -1.470048 16 1 0 -3.838650 1.259428 -0.146196 17 1 0 -3.013222 -0.441593 1.469801 18 1 0 -3.839510 -1.256764 0.145546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8874317 0.8363502 0.4458436 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 930.4913203906 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 170 RedAO= T EigKep= 7.40D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379080/Gau-15456.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000092 -0.000003 -0.000270 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=108248984. 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(RB3LYP) = -5378.09496586 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000041331 0.000108385 0.000052065 2 6 0.000093106 -0.000021522 -0.000059866 3 6 -0.000102325 -0.000118283 0.000010903 4 6 0.000100593 0.000070633 -0.000143307 5 6 0.000120467 0.000041746 0.000141103 6 6 -0.000150959 -0.000027361 -0.000008169 7 1 0.000040468 0.000003405 0.000015466 8 1 0.000008967 -0.000001199 -0.000000658 9 1 -0.000035922 -0.000014049 0.000012950 10 35 -0.000043765 -0.000045691 0.000061718 11 1 -0.000026551 -0.000020596 -0.000016661 12 35 -0.000072593 -0.000012120 -0.000061963 13 1 0.000002592 0.000012818 0.000005978 14 1 0.000030647 0.000041084 -0.000011537 15 1 0.000007979 -0.000015526 0.000006244 16 1 -0.000003501 0.000000807 0.000017083 17 1 -0.000008373 0.000010161 -0.000004964 18 1 -0.000002161 -0.000012693 -0.000016385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150959 RMS 0.000056964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208807 RMS 0.000029246 Search for a local minimum. Step number 11 out of a maximum of 108 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 7 8 9 10 11 DE= -4.63D-06 DEPred=-4.98D-06 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 1.8030D+00 3.7246D-02 Trust test= 9.29D-01 RLast= 1.24D-02 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00666 0.00688 0.00768 0.02047 0.02131 Eigenvalues --- 0.03885 0.04258 0.04316 0.04392 0.04830 Eigenvalues --- 0.04983 0.05058 0.05237 0.05601 0.05989 Eigenvalues --- 0.06350 0.07911 0.08107 0.08136 0.08167 Eigenvalues --- 0.08267 0.08596 0.09517 0.10794 0.12040 Eigenvalues --- 0.14146 0.15491 0.17409 0.17469 0.22333 Eigenvalues --- 0.22577 0.27031 0.28870 0.29329 0.30196 Eigenvalues --- 0.30291 0.32366 0.32743 0.32769 0.32778 Eigenvalues --- 0.32792 0.32818 0.32910 0.32933 0.32939 Eigenvalues --- 0.33116 0.36847 7.31394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.99478413D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97838 0.01902 0.00261 Iteration 1 RMS(Cart)= 0.00031785 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89811 -0.00004 0.00002 -0.00016 -0.00014 2.89796 R2 2.90673 -0.00007 0.00001 -0.00029 -0.00028 2.90645 R3 2.07738 -0.00001 0.00000 -0.00002 -0.00002 2.07735 R4 2.07216 0.00001 0.00000 0.00002 0.00002 2.07218 R5 2.90667 -0.00006 0.00001 -0.00025 -0.00024 2.90643 R6 2.07740 -0.00001 0.00000 -0.00004 -0.00004 2.07736 R7 2.07216 0.00001 0.00000 0.00002 0.00002 2.07218 R8 2.89840 0.00003 -0.00005 0.00024 0.00019 2.89859 R9 2.07396 -0.00002 0.00001 -0.00006 -0.00005 2.07390 R10 2.06882 -0.00001 0.00000 -0.00003 -0.00002 2.06880 R11 2.88193 -0.00021 -0.00005 -0.00053 -0.00058 2.88135 R12 2.06344 -0.00001 0.00001 -0.00004 -0.00003 2.06341 R13 3.75967 -0.00009 0.00000 -0.00037 -0.00037 3.75930 R14 2.89842 0.00003 -0.00005 0.00023 0.00019 2.89860 R15 2.06343 -0.00001 0.00001 -0.00003 -0.00002 2.06341 R16 3.75964 -0.00008 0.00000 -0.00037 -0.00037 3.75927 R17 2.06884 -0.00001 0.00000 -0.00005 -0.00004 2.06880 R18 2.07393 -0.00001 0.00001 -0.00004 -0.00003 2.07390 A1 1.93452 0.00000 0.00000 0.00019 0.00019 1.93471 A2 1.91159 -0.00001 -0.00001 -0.00007 -0.00009 1.91150 A3 1.93236 0.00002 0.00001 0.00016 0.00016 1.93252 A4 1.91452 0.00001 0.00001 -0.00017 -0.00016 1.91436 A5 1.90834 -0.00001 0.00001 0.00003 0.00004 1.90838 A6 1.86108 -0.00001 0.00000 -0.00016 -0.00016 1.86092 A7 1.93449 0.00000 0.00000 0.00022 0.00021 1.93471 A8 1.91157 -0.00002 -0.00001 -0.00005 -0.00007 1.91150 A9 1.93234 0.00003 0.00001 0.00017 0.00017 1.93251 A10 1.91452 0.00001 0.00000 -0.00017 -0.00017 1.91435 A11 1.90846 -0.00002 0.00001 -0.00006 -0.00005 1.90841 A12 1.86103 0.00000 0.00000 -0.00012 -0.00012 1.86091 A13 1.94159 -0.00002 -0.00001 -0.00009 -0.00010 1.94149 A14 1.91486 0.00001 -0.00002 0.00029 0.00027 1.91513 A15 1.94036 0.00003 0.00001 0.00014 0.00014 1.94050 A16 1.89876 0.00000 0.00003 -0.00001 0.00003 1.89878 A17 1.90253 -0.00002 0.00003 -0.00055 -0.00052 1.90201 A18 1.86367 0.00000 -0.00004 0.00023 0.00019 1.86386 A19 1.94286 0.00002 -0.00001 0.00014 0.00013 1.94298 A20 1.94203 -0.00001 0.00002 -0.00023 -0.00021 1.94182 A21 1.89542 0.00000 0.00001 -0.00009 -0.00009 1.89533 A22 1.92261 -0.00001 0.00000 -0.00009 -0.00010 1.92252 A23 1.93724 -0.00003 -0.00002 -0.00010 -0.00013 1.93711 A24 1.82003 0.00002 0.00001 0.00039 0.00040 1.82043 A25 1.94302 0.00001 0.00000 0.00002 0.00002 1.94304 A26 1.92249 0.00000 -0.00001 -0.00002 -0.00003 1.92247 A27 1.93729 -0.00004 -0.00002 -0.00014 -0.00016 1.93713 A28 1.94206 -0.00001 0.00003 -0.00026 -0.00023 1.94183 A29 1.89532 0.00001 0.00000 -0.00002 -0.00002 1.89530 A30 1.81999 0.00002 0.00000 0.00044 0.00044 1.82043 A31 1.94173 -0.00002 0.00000 -0.00018 -0.00019 1.94154 A32 1.94037 0.00003 0.00000 0.00011 0.00012 1.94049 A33 1.91487 0.00001 -0.00002 0.00028 0.00026 1.91513 A34 1.90239 -0.00002 0.00002 -0.00044 -0.00042 1.90197 A35 1.89874 0.00000 0.00003 0.00001 0.00004 1.89879 A36 1.86366 0.00000 -0.00004 0.00023 0.00020 1.86386 D1 -0.97694 -0.00001 0.00004 0.00020 0.00024 -0.97670 D2 1.13785 -0.00001 0.00003 0.00009 0.00013 1.13798 D3 -3.09799 -0.00001 0.00002 0.00002 0.00004 -3.09795 D4 1.13788 -0.00001 0.00004 0.00007 0.00011 1.13798 D5 -3.03052 -0.00001 0.00003 -0.00004 -0.00001 -3.03053 D6 -0.98318 -0.00001 0.00002 -0.00012 -0.00010 -0.98327 D7 -3.09787 -0.00001 0.00003 -0.00008 -0.00005 -3.09792 D8 -0.98308 -0.00001 0.00002 -0.00019 -0.00016 -0.98325 D9 1.06426 -0.00001 0.00001 -0.00026 -0.00025 1.06401 D10 0.97515 -0.00001 -0.00002 -0.00013 -0.00015 0.97500 D11 3.09897 -0.00003 0.00000 -0.00074 -0.00074 3.09823 D12 -1.12675 -0.00001 -0.00005 -0.00021 -0.00026 -1.12701 D13 -1.13794 0.00000 -0.00001 -0.00005 -0.00006 -1.13800 D14 0.98588 -0.00002 0.00002 -0.00067 -0.00065 0.98523 D15 3.04335 0.00000 -0.00004 -0.00013 -0.00017 3.04318 D16 3.11013 0.00001 -0.00001 0.00022 0.00021 3.11034 D17 -1.04923 -0.00001 0.00001 -0.00040 -0.00038 -1.04962 D18 1.00823 0.00001 -0.00004 0.00014 0.00010 1.00833 D19 0.97569 -0.00002 0.00000 -0.00052 -0.00051 0.97518 D20 -1.12614 -0.00001 -0.00002 -0.00064 -0.00066 -1.12680 D21 3.09958 -0.00004 0.00003 -0.00118 -0.00115 3.09843 D22 -1.13735 -0.00001 0.00002 -0.00048 -0.00046 -1.13781 D23 3.04400 0.00000 0.00000 -0.00060 -0.00060 3.04340 D24 0.98654 -0.00003 0.00005 -0.00115 -0.00109 0.98545 D25 3.11072 0.00000 0.00001 -0.00020 -0.00019 3.11053 D26 1.00889 0.00001 -0.00001 -0.00033 -0.00034 1.00855 D27 -1.04858 -0.00002 0.00005 -0.00087 -0.00083 -1.04940 D28 -0.96913 0.00000 -0.00005 0.00023 0.00018 -0.96896 D29 1.18267 0.00000 -0.00005 0.00004 -0.00001 1.18266 D30 -3.10696 0.00002 -0.00003 0.00034 0.00031 -3.10665 D31 1.14217 0.00000 -0.00006 0.00053 0.00046 1.14263 D32 -2.98921 0.00000 -0.00006 0.00034 0.00028 -2.98893 D33 -0.99565 0.00002 -0.00003 0.00063 0.00060 -0.99506 D34 -3.11490 -0.00001 -0.00007 0.00049 0.00042 -3.11448 D35 -0.96310 -0.00001 -0.00007 0.00031 0.00024 -0.96286 D36 1.03046 0.00001 -0.00004 0.00060 0.00056 1.03101 D37 0.96402 0.00001 0.00008 0.00013 0.00021 0.96423 D38 -1.19889 0.00001 0.00005 0.00046 0.00051 -1.19838 D39 3.07758 0.00001 0.00006 0.00003 0.00009 3.07767 D40 -1.19882 0.00001 0.00005 0.00040 0.00045 -1.19837 D41 2.92144 0.00001 0.00003 0.00073 0.00075 2.92220 D42 0.91473 0.00001 0.00004 0.00029 0.00033 0.91507 D43 3.07756 0.00000 0.00006 0.00004 0.00010 3.07766 D44 0.91464 0.00001 0.00004 0.00036 0.00040 0.91504 D45 -1.09207 0.00000 0.00005 -0.00007 -0.00002 -1.09209 D46 -0.96867 -0.00001 -0.00003 -0.00011 -0.00014 -0.96881 D47 -3.11444 -0.00002 -0.00005 0.00017 0.00012 -3.11432 D48 1.14272 -0.00001 -0.00004 0.00013 0.00010 1.14281 D49 1.18312 -0.00001 -0.00002 -0.00031 -0.00033 1.18279 D50 -0.96266 -0.00001 -0.00004 -0.00003 -0.00007 -0.96272 D51 -2.98868 -0.00001 -0.00003 -0.00007 -0.00009 -2.98877 D52 -3.10660 0.00003 -0.00001 0.00007 0.00006 -3.10653 D53 1.03081 0.00002 -0.00002 0.00035 0.00033 1.03114 D54 -0.99521 0.00003 -0.00001 0.00031 0.00030 -0.99491 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001457 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-2.685142D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5382 -DE/DX = -0.0001 ! ! R3 R(1,17) 1.0993 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0965 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5381 -DE/DX = -0.0001 ! ! R6 R(2,15) 1.0993 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0965 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5338 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0975 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5251 -DE/DX = -0.0002 ! ! R12 R(4,11) 1.0919 -DE/DX = 0.0 ! ! R13 R(4,12) 1.9895 -DE/DX = -0.0001 ! ! R14 R(5,6) 1.5338 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0919 -DE/DX = 0.0 ! ! R16 R(5,10) 1.9895 -DE/DX = -0.0001 ! ! R17 R(6,7) 1.0948 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8396 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.526 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.7159 -DE/DX = 0.0 ! ! A4 A(6,1,17) 109.6939 -DE/DX = 0.0 ! ! A5 A(6,1,18) 109.3399 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.6321 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8383 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.5247 -DE/DX = 0.0 ! ! A9 A(1,2,16) 110.7148 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.694 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.3466 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.6289 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.2451 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.7136 -DE/DX = 0.0 ! ! A15 A(2,3,14) 111.1743 -DE/DX = 0.0 ! ! A16 A(4,3,13) 108.7908 -DE/DX = 0.0 ! ! A17 A(4,3,14) 109.0068 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.7804 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3175 -DE/DX = 0.0 ! ! A20 A(3,4,11) 111.2699 -DE/DX = 0.0 ! ! A21 A(3,4,12) 108.5993 -DE/DX = 0.0 ! ! A22 A(5,4,11) 110.1576 -DE/DX = 0.0 ! ! A23 A(5,4,12) 110.9955 -DE/DX = 0.0 ! ! A24 A(11,4,12) 104.2802 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.3266 -DE/DX = 0.0 ! ! A26 A(4,5,9) 110.1508 -DE/DX = 0.0 ! ! A27 A(4,5,10) 110.9985 -DE/DX = 0.0 ! ! A28 A(6,5,9) 111.2719 -DE/DX = 0.0 ! ! A29 A(6,5,10) 108.5938 -DE/DX = 0.0 ! ! A30 A(9,5,10) 104.2778 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.2528 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.175 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.7138 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.9989 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.79 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.7801 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.9743 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 65.194 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -177.5018 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 65.1956 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -173.6361 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -56.3319 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -177.4948 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) -56.3265 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 60.9777 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.8719 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.5577 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.5582 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -65.1989 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 56.4869 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 174.371 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 178.1976 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -60.1167 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) 57.7675 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.903 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -64.523 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 177.5931 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -65.1654 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) 174.4086 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 56.5247 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 178.231 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) 57.805 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -60.0789 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.5273 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 67.7618 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -178.0156 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 65.4416 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) -171.2693 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) -57.0467 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -178.4707 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -55.1817 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 59.0409 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 55.2345 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -68.6916 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 176.3324 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -68.6875 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) 167.3865 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 52.4104 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 176.3311 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) 52.4051 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -62.5709 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -55.5005 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -178.4445 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 65.4729 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 67.7877 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -55.1563 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -171.2389 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -177.9948 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 59.0612 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -57.0213 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078973 -0.071215 -0.009882 2 6 0 -0.097689 -0.027999 1.523006 3 6 0 1.333052 -0.016619 2.087580 4 6 0 2.147949 1.148892 1.513147 5 6 0 2.160063 1.118544 -0.011554 6 6 0 0.735802 1.102050 -0.580480 7 1 0 0.788915 1.052364 -1.672844 8 1 0 0.244079 2.050692 -0.329994 9 1 0 2.738228 0.262822 -0.366171 10 35 0 3.119281 2.698111 -0.748466 11 1 0 1.768963 2.109718 1.867378 12 35 0 3.996282 1.051243 2.242779 13 1 0 1.837613 -0.958354 1.836505 14 1 0 1.326578 0.057043 3.179854 15 1 0 -0.635570 0.870042 1.858698 16 1 0 -0.641459 -0.889468 1.928701 17 1 0 0.357168 -1.022910 -0.345323 18 1 0 -1.098681 -0.034454 -0.411435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533612 0.000000 3 C 2.529060 1.538146 0.000000 4 C 2.960990 2.535362 1.533769 0.000000 5 C 2.535510 2.960892 2.525649 1.525051 0.000000 6 C 1.538177 2.529105 2.954094 2.525792 1.533776 7 H 2.186573 3.488082 3.947100 3.465088 2.155067 8 H 2.170098 2.805597 3.362187 2.799131 2.154367 9 H 2.859221 3.419941 2.841391 2.159951 1.091920 10 Br 4.294590 4.789590 4.313182 2.908344 1.989516 11 H 3.419860 2.858814 2.181700 1.091923 2.160039 12 Br 4.789791 4.294583 2.873536 1.989532 2.908307 13 H 2.805256 2.170077 1.097490 2.154381 2.798714 14 H 3.488043 2.186530 1.094774 2.155156 3.465049 15 H 2.165031 1.099311 2.171182 2.818713 3.372708 16 H 2.178080 1.096541 2.164671 3.479711 3.955404 17 H 1.099301 2.165040 2.807844 3.373060 2.819159 18 H 1.096540 2.178093 3.486935 3.955367 3.479759 6 7 8 9 10 6 C 0.000000 7 H 1.094783 0.000000 8 H 1.097478 1.759760 0.000000 9 H 2.181729 2.476003 3.068969 0.000000 10 Br 2.873431 2.998928 2.976753 2.494391 0.000000 11 H 2.841624 3.822521 2.675294 3.056017 3.002034 12 Br 4.313248 5.061553 4.658014 3.001821 3.525458 13 H 3.361706 4.178311 4.035769 2.674726 4.657734 14 H 3.947298 4.982813 4.179172 3.822224 5.061692 15 H 2.807860 3.812374 2.637819 4.086719 4.923216 16 H 3.486972 4.334491 3.811879 4.244584 5.846462 17 H 2.171201 2.501096 3.075720 2.706102 4.651644 18 H 2.164612 2.517011 2.481426 3.848674 5.037034 11 12 13 14 15 11 H 0.000000 12 Br 2.494443 0.000000 13 H 3.068995 2.977145 0.000000 14 H 2.476241 2.998977 1.759766 0.000000 15 H 2.705300 4.651281 3.075738 2.501289 0.000000 16 H 3.848247 5.037226 2.481742 2.516831 1.760912 17 H 4.086878 4.923773 2.637472 3.812208 3.070262 18 H 4.244272 5.846558 3.811646 4.334468 2.487185 16 17 18 16 H 0.000000 17 H 2.487217 0.000000 18 H 2.533049 1.760940 0.000000 Stoichiometry C6H10Br2 Framework group C1[X(C6H10Br2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955557 -0.657091 0.393373 2 6 0 -2.954943 0.659211 -0.393591 3 6 0 -1.685303 1.474571 -0.095106 4 6 0 -0.419596 0.658298 -0.385158 5 6 0 -0.420060 -0.657888 0.385188 6 6 0 -1.686347 -1.473372 0.095411 7 1 0 -1.660418 -2.394187 0.687001 8 1 0 -1.679100 -1.774482 -0.959927 9 1 0 -0.307290 -0.467909 1.454524 10 35 0 1.166815 -1.760997 -0.087203 11 1 0 -0.307155 0.468357 -1.454539 12 35 0 1.168192 1.760146 0.087173 13 1 0 -1.677970 1.775133 0.960401 14 1 0 -1.658793 2.395667 -0.686216 15 1 0 -3.012299 0.443726 -1.470048 16 1 0 -3.838650 1.259428 -0.146196 17 1 0 -3.013222 -0.441593 1.469801 18 1 0 -3.839510 -1.256764 0.145546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8874317 0.8363502 0.4458436 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89441-482.89438 -61.85661 -61.85631 -56.37706 Alpha occ. eigenvalues -- -56.37695 -56.37333 -56.37314 -56.37309 -56.37299 Alpha occ. eigenvalues -- -10.25727 -10.25705 -10.20539 -10.20539 -10.20097 Alpha occ. eigenvalues -- -10.20076 -8.56740 -8.56730 -6.52097 -6.52096 Alpha occ. eigenvalues -- -6.50847 -6.50847 -6.50825 -6.50824 -2.63662 Alpha occ. eigenvalues -- -2.63662 -2.63315 -2.63315 -2.63298 -2.63298 Alpha occ. eigenvalues -- -2.62302 -2.62302 -2.62301 -2.62301 -0.87208 Alpha occ. eigenvalues -- -0.79536 -0.78962 -0.73274 -0.70891 -0.62804 Alpha occ. eigenvalues -- -0.61127 -0.57989 -0.49040 -0.46811 -0.46371 Alpha occ. eigenvalues -- -0.44543 -0.41491 -0.39782 -0.39447 -0.37230 Alpha occ. eigenvalues -- -0.37069 -0.34275 -0.32863 -0.32433 -0.28093 Alpha occ. eigenvalues -- -0.27525 -0.26959 -0.25813 Alpha virt. eigenvalues -- -0.01838 0.01148 0.09129 0.09311 0.11764 Alpha virt. eigenvalues -- 0.12222 0.14401 0.15349 0.15799 0.15821 Alpha virt. eigenvalues -- 0.16019 0.16688 0.20171 0.20576 0.22380 Alpha virt. eigenvalues -- 0.23058 0.23625 0.25627 0.28371 0.32230 Alpha virt. eigenvalues -- 0.41153 0.42046 0.42873 0.44124 0.45027 Alpha virt. eigenvalues -- 0.45530 0.47187 0.47887 0.49203 0.49692 Alpha virt. eigenvalues -- 0.50432 0.51002 0.52589 0.53105 0.54495 Alpha virt. eigenvalues -- 0.57220 0.58877 0.59754 0.62079 0.64277 Alpha virt. eigenvalues -- 0.66412 0.67919 0.72072 0.72709 0.76971 Alpha virt. eigenvalues -- 0.78474 0.78689 0.83302 0.83450 0.83709 Alpha virt. eigenvalues -- 0.86570 0.86888 0.88646 0.89550 0.90674 Alpha virt. eigenvalues -- 0.91126 0.93266 0.93890 0.95146 0.97368 Alpha virt. eigenvalues -- 1.02443 1.06901 1.15095 1.18326 1.20234 Alpha virt. eigenvalues -- 1.34810 1.36551 1.38716 1.45388 1.56531 Alpha virt. eigenvalues -- 1.58212 1.59391 1.60852 1.68034 1.71160 Alpha virt. eigenvalues -- 1.72356 1.72540 1.86160 1.86464 1.87807 Alpha virt. eigenvalues -- 1.89492 1.96068 1.97077 1.97496 2.00235 Alpha virt. eigenvalues -- 2.05466 2.07230 2.10106 2.22159 2.24543 Alpha virt. eigenvalues -- 2.32555 2.34907 2.35047 2.36224 2.37152 Alpha virt. eigenvalues -- 2.38948 2.57685 2.59969 2.64169 2.69528 Alpha virt. eigenvalues -- 2.71264 2.75398 4.09649 4.21757 4.22359 Alpha virt. eigenvalues -- 4.52697 4.53186 4.53584 8.64597 8.66041 Alpha virt. eigenvalues -- 73.23622 73.60321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037247 0.375608 -0.044668 -0.011771 -0.037506 0.346375 2 C 0.375608 5.037265 0.346374 -0.037504 -0.011774 -0.044670 3 C -0.044668 0.346374 5.091782 0.338035 -0.035296 -0.012401 4 C -0.011771 -0.037504 0.338035 5.087540 0.330446 -0.035295 5 C -0.037506 -0.011774 -0.035296 0.330446 5.087551 0.338044 6 C 0.346375 -0.044670 -0.012401 -0.035295 0.338044 5.091768 7 H -0.029474 0.004463 0.000017 0.004686 -0.031735 0.372402 8 H -0.038255 -0.004309 -0.000695 -0.006600 -0.039740 0.371393 9 H -0.001948 -0.000290 -0.003935 -0.045831 0.364115 -0.041052 10 Br 0.005026 -0.000087 0.004692 -0.052243 0.262680 -0.050493 11 H -0.000289 -0.001954 -0.041059 0.364116 -0.045824 -0.003930 12 Br -0.000087 0.005025 -0.050485 0.262685 -0.052246 0.004692 13 H -0.004314 -0.038262 0.371387 -0.039740 -0.006604 -0.000695 14 H 0.004463 -0.029476 0.372403 -0.031729 0.004686 0.000018 15 H -0.040794 0.372507 -0.039345 -0.004473 -0.001017 -0.004323 16 H -0.030642 0.369534 -0.029389 0.004251 0.000208 0.004543 17 H 0.372507 -0.040791 -0.004327 -0.001016 -0.004467 -0.039335 18 H 0.369534 -0.030642 0.004543 0.000208 0.004251 -0.029394 7 8 9 10 11 12 1 C -0.029474 -0.038255 -0.001948 0.005026 -0.000289 -0.000087 2 C 0.004463 -0.004309 -0.000290 -0.000087 -0.001954 0.005025 3 C 0.000017 -0.000695 -0.003935 0.004692 -0.041059 -0.050485 4 C 0.004686 -0.006600 -0.045831 -0.052243 0.364116 0.262685 5 C -0.031735 -0.039740 0.364115 0.262680 -0.045824 -0.052246 6 C 0.372402 0.371393 -0.041052 -0.050493 -0.003930 0.004692 7 H 0.559284 -0.032840 -0.005202 -0.000078 -0.000140 -0.000122 8 H -0.032840 0.578216 0.005696 0.000305 0.004646 -0.000061 9 H -0.005202 0.005696 0.564366 -0.041180 0.006201 0.000676 10 Br -0.000078 0.000305 -0.041180 35.009771 0.000676 -0.003173 11 H -0.000140 0.004646 0.006201 0.000676 0.564360 -0.041175 12 Br -0.000122 -0.000061 0.000676 -0.003173 -0.041175 35.009750 13 H -0.000039 0.000162 0.004651 -0.000061 0.005696 0.000309 14 H 0.000013 -0.000038 -0.000140 -0.000122 -0.005196 -0.000080 15 H -0.000042 0.004859 0.000126 -0.000048 0.004029 -0.000052 16 H -0.000151 -0.000029 -0.000011 0.000008 -0.000081 -0.000142 17 H -0.003753 0.005523 0.004022 -0.000052 0.000126 -0.000048 18 H -0.002350 -0.004289 -0.000081 -0.000142 -0.000012 0.000008 13 14 15 16 17 18 1 C -0.004314 0.004463 -0.040794 -0.030642 0.372507 0.369534 2 C -0.038262 -0.029476 0.372507 0.369534 -0.040791 -0.030642 3 C 0.371387 0.372403 -0.039345 -0.029389 -0.004327 0.004543 4 C -0.039740 -0.031729 -0.004473 0.004251 -0.001016 0.000208 5 C -0.006604 0.004686 -0.001017 0.000208 -0.004467 0.004251 6 C -0.000695 0.000018 -0.004323 0.004543 -0.039335 -0.029394 7 H -0.000039 0.000013 -0.000042 -0.000151 -0.003753 -0.002350 8 H 0.000162 -0.000038 0.004859 -0.000029 0.005523 -0.004289 9 H 0.004651 -0.000140 0.000126 -0.000011 0.004022 -0.000081 10 Br -0.000061 -0.000122 -0.000048 0.000008 -0.000052 -0.000142 11 H 0.005696 -0.005196 0.004029 -0.000081 0.000126 -0.000012 12 Br 0.000309 -0.000080 -0.000052 -0.000142 -0.000048 0.000008 13 H 0.578236 -0.032840 0.005523 -0.004282 0.004863 -0.000029 14 H -0.032840 0.559270 -0.003747 -0.002355 -0.000042 -0.000151 15 H 0.005523 -0.003747 0.599310 -0.034608 0.005800 -0.004072 16 H -0.004282 -0.002355 -0.034608 0.580624 -0.004072 -0.002013 17 H 0.004863 -0.000042 0.005800 -0.004072 0.599297 -0.034605 18 H -0.000029 -0.000151 -0.004072 -0.002013 -0.034605 0.580628 Mulliken charges: 1 1 C -0.271013 2 C -0.271017 3 C -0.267636 4 C -0.125764 5 C -0.125771 6 C -0.267646 7 H 0.165060 8 H 0.156058 9 H 0.189816 10 Br -0.135478 11 H 0.189811 12 Br -0.135474 13 H 0.156040 14 H 0.165065 15 H 0.140365 16 H 0.148609 17 H 0.140369 18 H 0.148607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017962 2 C 0.017957 3 C 0.053469 4 C 0.064047 5 C 0.064045 6 C 0.053472 10 Br -0.135478 12 Br -0.135474 Electronic spatial extent (au): = 2258.0353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6608 Y= 0.0014 Z= 0.0001 Tot= 3.6608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.3173 YY= -77.1412 ZZ= -72.7220 XY= -0.0023 XZ= 0.0000 YZ= -0.5380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4095 YY= -3.4143 ZZ= 1.0048 XY= -0.0023 XZ= 0.0000 YZ= -0.5380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.4415 YYY= -0.0211 ZZZ= -0.0002 XYY= 19.5714 XXY= -0.0088 XXZ= 0.0002 XZZ= 21.5051 YZZ= -0.0086 YYZ= -0.0023 XYZ= 1.9479 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1308.2353 YYYY= -1046.0305 ZZZZ= -144.7516 XXXY= 0.0538 XXXZ= 0.0145 YYYX= 0.0118 YYYZ= 9.2811 ZZZX= 0.0005 ZZZY= 8.2987 XXYY= -374.3913 XXZZ= -250.3858 YYZZ= -198.9818 XXYZ= 9.4423 YYXZ= -0.0027 ZZXY= 0.0157 N-N= 9.304913203906D+02 E-N=-1.467118850396D+04 KE= 5.344294306379D+03 B after Tr= -0.496029 -0.410683 0.006076 Rot= 0.998934 0.040636 0.021874 -0.000414 Ang= 5.29 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 Br,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 Br,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,2,B14,1,A13,6,D12,0 H,2,B15,1,A14,6,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.53361183 B2=1.53814603 B3=1.53376868 B4=1.52505078 B5=1.53817742 B6=1.09478346 B7=1.09747778 B8=1.09192018 B9=1.98951569 B10=1.09192309 B11=1.9895316 B12=1.09749049 B13=1.09477449 B14=1.09931061 B15=1.09654054 B16=1.09930078 B17=1.0965402 A1=110.83828303 A2=111.24507125 A3=111.31753872 A4=110.83956695 A5=111.17504027 A6=109.71383503 A7=111.2718722 A8=108.59382208 A9=111.26986847 A10=108.59933456 A11=109.71363298 A12=111.17433281 A13=109.52466402 A14=110.71478127 A15=109.5259512 A16=110.71585182 D1=55.90296852 D2=-55.52725546 D3=-55.97430161 D4=177.55768966 D5=-64.55816826 D6=67.78766146 D7=-177.99481011 D8=67.76176687 D9=-178.01563337 D10=-64.52300755 D11=177.5930537 D12=65.19401209 D13=-177.5017867 D14=65.195621 D15=-177.49483814 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C6H10Br2\BESSELMAN\21-May-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H10Br2 (R,R)-1,2 -dibromocyclohexane\\0,1\C,-0.1129177379,-0.0081705826,-0.0107828262\C ,-0.1316340127,0.0350451894,1.5221057369\C,1.2991072488,0.0464251748,2 .0866791505\C,2.1140038547,1.211936617,1.5122464135\C,2.1261179689,1.1 815887792,-0.0124542593\C,0.7018570802,1.1650942337,-0.5813802746\H,0. 7549705292,1.1154082916,-1.6737451818\H,0.2101344021,2.1137370555,-0.3 308945833\H,2.7042835339,0.3258664206,-0.3670716665\Br,3.0853367455,2. 7611556937,-0.7493670038\H,1.7350179255,2.1727623074,1.8664775403\Br,3 .9623375061,1.1142873297,2.2418787344\H,1.8036682608,-0.8953097859,1.8 356038043\H,1.2926331715,0.1200874308,3.1789534455\H,-0.6695151447,0.9 330869213,1.8577971979\H,-0.6754039479,-0.8264229129,1.9278003605\H,0. 3232229745,-0.9598652646,-0.346223915\H,-1.132625661,0.0285902984,-0.4 123358088\\Version=EM64L-G09RevD.01\State=1-A\HF=-5378.0949659\RMSD=2. 232e-09\RMSF=5.696e-05\Dipole=-1.2737342,-0.6723087,0.0032907\Quadrupo le=1.3173036,0.1030162,-1.4203199,0.8947083,-0.7568702,1.417963\PG=C01 [X(C6H10Br2)]\\@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 25 minutes 47.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 06:35:04 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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-13362/379080/Gau-15456.chk" ------------------------------------- C6H10Br2 (R,R)-1,2-dibromocyclohexane ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0789729989,-0.0712152045,-0.0098820963 C,0,-0.0976892737,-0.0279994325,1.5230064668 C,0,1.3330519878,-0.0166194471,2.0875798804 C,0,2.1479485938,1.1488919951,1.5131471434 C,0,2.1600627079,1.1185441572,-0.0115535294 C,0,0.7358018192,1.1020496118,-0.5804795447 H,0,0.7889152683,1.0523636697,-1.6728444519 H,0,0.2440791411,2.0506924336,-0.3299938534 H,0,2.7382282729,0.2628217986,-0.3661709366 Br,0,3.1192814846,2.6981110718,-0.7484662739 H,0,1.7689626645,2.1097176854,1.8673782703 Br,0,3.9962822452,1.0512427078,2.2427794643 H,0,1.8376129998,-0.9583544078,1.8365045342 H,0,1.3265779105,0.0570428088,3.1798541754 H,0,-0.6355704056,0.8700422994,1.8586979278 H,0,-0.6414592088,-0.8894675349,1.9287010904 H,0,0.3571677135,-1.0229098865,-0.345323185 H,0,-1.098680922,-0.0344543235,-0.4114350789 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5382 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0993 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0965 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5381 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0993 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0965 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5338 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0975 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0948 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5251 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.9895 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5338 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0919 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.9895 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0975 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.8396 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 109.526 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.7159 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 109.6939 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 109.3399 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 106.6321 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8383 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 109.5247 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 110.7148 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 109.694 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 109.3466 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 106.6289 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.2451 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 109.7136 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 111.1743 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 108.7908 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 109.0068 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 106.7804 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.3175 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 111.2699 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 108.5993 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 110.1576 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 110.9955 calculate D2E/DX2 analytically ! ! A24 A(11,4,12) 104.2802 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.3266 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 110.1508 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 110.9985 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 111.2719 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 108.5938 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 104.2778 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.2528 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 111.175 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.7138 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 108.9989 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.79 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.7801 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.9743 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 65.194 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -177.5018 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 65.1956 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,15) -173.6361 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,16) -56.3319 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -177.4948 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,15) -56.3265 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,16) 60.9777 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.8719 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.5577 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -64.5582 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) -65.1989 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,7) 56.4869 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,8) 174.371 calculate D2E/DX2 analytically ! ! D16 D(18,1,6,5) 178.1976 calculate D2E/DX2 analytically ! ! D17 D(18,1,6,7) -60.1167 calculate D2E/DX2 analytically ! ! D18 D(18,1,6,8) 57.7675 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.903 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -64.523 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 177.5931 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) -65.1654 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,13) 174.4086 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) 56.5247 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,4) 178.231 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,13) 57.805 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,14) -60.0789 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -55.5273 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) 67.7618 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -178.0156 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,5) 65.4416 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,11) -171.2693 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,12) -57.0467 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,5) -178.4707 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,11) -55.1817 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,12) 59.0409 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 55.2345 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -68.6916 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) 176.3324 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,6) -68.6875 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,9) 167.3865 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,10) 52.4104 calculate D2E/DX2 analytically ! ! D43 D(12,4,5,6) 176.3311 calculate D2E/DX2 analytically ! ! D44 D(12,4,5,9) 52.4051 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,10) -62.5709 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -55.5005 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -178.4445 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 65.4729 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 67.7877 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -55.1563 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -171.2389 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) -177.9948 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 59.0612 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -57.0213 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 -0.078973 -0.071215 -0.009882 2 6 0 -0.097689 -0.027999 1.523006 3 6 0 1.333052 -0.016619 2.087580 4 6 0 2.147949 1.148892 1.513147 5 6 0 2.160063 1.118544 -0.011554 6 6 0 0.735802 1.102050 -0.580480 7 1 0 0.788915 1.052364 -1.672844 8 1 0 0.244079 2.050692 -0.329994 9 1 0 2.738228 0.262822 -0.366171 10 35 0 3.119281 2.698111 -0.748466 11 1 0 1.768963 2.109718 1.867378 12 35 0 3.996282 1.051243 2.242779 13 1 0 1.837613 -0.958354 1.836505 14 1 0 1.326578 0.057043 3.179854 15 1 0 -0.635570 0.870042 1.858698 16 1 0 -0.641459 -0.889468 1.928701 17 1 0 0.357168 -1.022910 -0.345323 18 1 0 -1.098681 -0.034454 -0.411435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533612 0.000000 3 C 2.529060 1.538146 0.000000 4 C 2.960990 2.535362 1.533769 0.000000 5 C 2.535510 2.960892 2.525649 1.525051 0.000000 6 C 1.538177 2.529105 2.954094 2.525792 1.533776 7 H 2.186573 3.488082 3.947100 3.465088 2.155067 8 H 2.170098 2.805597 3.362187 2.799131 2.154367 9 H 2.859221 3.419941 2.841391 2.159951 1.091920 10 Br 4.294590 4.789590 4.313182 2.908344 1.989516 11 H 3.419860 2.858814 2.181700 1.091923 2.160039 12 Br 4.789791 4.294583 2.873536 1.989532 2.908307 13 H 2.805256 2.170077 1.097490 2.154381 2.798714 14 H 3.488043 2.186530 1.094774 2.155156 3.465049 15 H 2.165031 1.099311 2.171182 2.818713 3.372708 16 H 2.178080 1.096541 2.164671 3.479711 3.955404 17 H 1.099301 2.165040 2.807844 3.373060 2.819159 18 H 1.096540 2.178093 3.486935 3.955367 3.479759 6 7 8 9 10 6 C 0.000000 7 H 1.094783 0.000000 8 H 1.097478 1.759760 0.000000 9 H 2.181729 2.476003 3.068969 0.000000 10 Br 2.873431 2.998928 2.976753 2.494391 0.000000 11 H 2.841624 3.822521 2.675294 3.056017 3.002034 12 Br 4.313248 5.061553 4.658014 3.001821 3.525458 13 H 3.361706 4.178311 4.035769 2.674726 4.657734 14 H 3.947298 4.982813 4.179172 3.822224 5.061692 15 H 2.807860 3.812374 2.637819 4.086719 4.923216 16 H 3.486972 4.334491 3.811879 4.244584 5.846462 17 H 2.171201 2.501096 3.075720 2.706102 4.651644 18 H 2.164612 2.517011 2.481426 3.848674 5.037034 11 12 13 14 15 11 H 0.000000 12 Br 2.494443 0.000000 13 H 3.068995 2.977145 0.000000 14 H 2.476241 2.998977 1.759766 0.000000 15 H 2.705300 4.651281 3.075738 2.501289 0.000000 16 H 3.848247 5.037226 2.481742 2.516831 1.760912 17 H 4.086878 4.923773 2.637472 3.812208 3.070262 18 H 4.244272 5.846558 3.811646 4.334468 2.487185 16 17 18 16 H 0.000000 17 H 2.487217 0.000000 18 H 2.533049 1.760940 0.000000 Stoichiometry C6H10Br2 Framework group C1[X(C6H10Br2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955557 -0.657091 0.393373 2 6 0 -2.954943 0.659211 -0.393591 3 6 0 -1.685303 1.474571 -0.095106 4 6 0 -0.419596 0.658298 -0.385158 5 6 0 -0.420060 -0.657888 0.385188 6 6 0 -1.686347 -1.473372 0.095411 7 1 0 -1.660418 -2.394187 0.687001 8 1 0 -1.679100 -1.774482 -0.959927 9 1 0 -0.307290 -0.467909 1.454524 10 35 0 1.166815 -1.760997 -0.087203 11 1 0 -0.307155 0.468357 -1.454539 12 35 0 1.168192 1.760146 0.087173 13 1 0 -1.677970 1.775133 0.960401 14 1 0 -1.658793 2.395667 -0.686216 15 1 0 -3.012299 0.443726 -1.470048 16 1 0 -3.838650 1.259428 -0.146196 17 1 0 -3.013222 -0.441593 1.469801 18 1 0 -3.839510 -1.256764 0.145546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8874317 0.8363502 0.4458436 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 930.4913203906 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 170 RedAO= T EigKep= 7.40D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379080/Gau-15456.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=108248984. 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(RB3LYP) = -5378.09496586 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 170 NBasis= 170 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 170 NOA= 58 NOB= 58 NVA= 112 NVB= 112 **** Warning!!: The largest alpha MO coefficient is 0.13963310D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=108146050. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.14D-14 1.75D-09 XBig12= 8.91D+01 4.62D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.14D-14 1.75D-09 XBig12= 1.05D+01 5.81D-01. 54 vectors produced by pass 2 Test12= 1.14D-14 1.75D-09 XBig12= 1.55D-01 6.97D-02. 54 vectors produced by pass 3 Test12= 1.14D-14 1.75D-09 XBig12= 4.75D-04 2.72D-03. 54 vectors produced by pass 4 Test12= 1.14D-14 1.75D-09 XBig12= 6.14D-07 1.30D-04. 32 vectors produced by pass 5 Test12= 1.14D-14 1.75D-09 XBig12= 5.46D-10 3.45D-06. 3 vectors produced by pass 6 Test12= 1.14D-14 1.75D-09 XBig12= 4.17D-13 7.92D-08. 2 vectors produced by pass 7 Test12= 1.14D-14 1.75D-09 XBig12= 3.34D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 307 with 57 vectors. Isotropic polarizability for W= 0.000000 94.40 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89441-482.89438 -61.85661 -61.85631 -56.37706 Alpha occ. eigenvalues -- -56.37695 -56.37333 -56.37314 -56.37309 -56.37299 Alpha occ. eigenvalues -- -10.25727 -10.25705 -10.20539 -10.20539 -10.20097 Alpha occ. eigenvalues -- -10.20076 -8.56740 -8.56730 -6.52097 -6.52096 Alpha occ. eigenvalues -- -6.50847 -6.50847 -6.50825 -6.50824 -2.63662 Alpha occ. eigenvalues -- -2.63662 -2.63315 -2.63315 -2.63298 -2.63298 Alpha occ. eigenvalues -- -2.62302 -2.62302 -2.62301 -2.62301 -0.87208 Alpha occ. eigenvalues -- -0.79536 -0.78962 -0.73274 -0.70891 -0.62804 Alpha occ. eigenvalues -- -0.61127 -0.57989 -0.49040 -0.46811 -0.46371 Alpha occ. eigenvalues -- -0.44543 -0.41491 -0.39782 -0.39447 -0.37230 Alpha occ. eigenvalues -- -0.37069 -0.34275 -0.32863 -0.32433 -0.28093 Alpha occ. eigenvalues -- -0.27525 -0.26959 -0.25813 Alpha virt. eigenvalues -- -0.01838 0.01148 0.09129 0.09311 0.11764 Alpha virt. eigenvalues -- 0.12222 0.14401 0.15349 0.15799 0.15821 Alpha virt. eigenvalues -- 0.16019 0.16688 0.20171 0.20576 0.22380 Alpha virt. eigenvalues -- 0.23058 0.23625 0.25627 0.28371 0.32230 Alpha virt. eigenvalues -- 0.41153 0.42046 0.42873 0.44124 0.45027 Alpha virt. eigenvalues -- 0.45530 0.47187 0.47887 0.49203 0.49692 Alpha virt. eigenvalues -- 0.50432 0.51002 0.52589 0.53105 0.54495 Alpha virt. eigenvalues -- 0.57220 0.58877 0.59754 0.62079 0.64277 Alpha virt. eigenvalues -- 0.66412 0.67919 0.72072 0.72709 0.76971 Alpha virt. eigenvalues -- 0.78474 0.78689 0.83302 0.83450 0.83709 Alpha virt. eigenvalues -- 0.86570 0.86888 0.88646 0.89550 0.90674 Alpha virt. eigenvalues -- 0.91126 0.93266 0.93890 0.95146 0.97368 Alpha virt. eigenvalues -- 1.02443 1.06901 1.15095 1.18326 1.20234 Alpha virt. eigenvalues -- 1.34810 1.36551 1.38716 1.45388 1.56531 Alpha virt. eigenvalues -- 1.58212 1.59391 1.60852 1.68034 1.71160 Alpha virt. eigenvalues -- 1.72356 1.72540 1.86160 1.86464 1.87807 Alpha virt. eigenvalues -- 1.89492 1.96068 1.97077 1.97496 2.00235 Alpha virt. eigenvalues -- 2.05466 2.07230 2.10106 2.22159 2.24543 Alpha virt. eigenvalues -- 2.32555 2.34907 2.35047 2.36224 2.37152 Alpha virt. eigenvalues -- 2.38948 2.57685 2.59969 2.64169 2.69528 Alpha virt. eigenvalues -- 2.71264 2.75398 4.09649 4.21757 4.22359 Alpha virt. eigenvalues -- 4.52697 4.53186 4.53584 8.64597 8.66041 Alpha virt. eigenvalues -- 73.23622 73.60321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037247 0.375608 -0.044668 -0.011771 -0.037506 0.346375 2 C 0.375608 5.037265 0.346374 -0.037504 -0.011774 -0.044670 3 C -0.044668 0.346374 5.091782 0.338035 -0.035296 -0.012401 4 C -0.011771 -0.037504 0.338035 5.087540 0.330446 -0.035295 5 C -0.037506 -0.011774 -0.035296 0.330446 5.087551 0.338043 6 C 0.346375 -0.044670 -0.012401 -0.035295 0.338043 5.091768 7 H -0.029474 0.004463 0.000017 0.004686 -0.031735 0.372402 8 H -0.038255 -0.004309 -0.000695 -0.006600 -0.039740 0.371393 9 H -0.001948 -0.000290 -0.003935 -0.045831 0.364115 -0.041052 10 Br 0.005026 -0.000087 0.004692 -0.052243 0.262680 -0.050493 11 H -0.000289 -0.001954 -0.041059 0.364116 -0.045824 -0.003930 12 Br -0.000087 0.005025 -0.050485 0.262685 -0.052246 0.004692 13 H -0.004314 -0.038262 0.371387 -0.039740 -0.006604 -0.000695 14 H 0.004463 -0.029476 0.372403 -0.031729 0.004686 0.000018 15 H -0.040794 0.372507 -0.039345 -0.004473 -0.001017 -0.004323 16 H -0.030642 0.369534 -0.029389 0.004251 0.000208 0.004543 17 H 0.372507 -0.040791 -0.004327 -0.001016 -0.004467 -0.039335 18 H 0.369534 -0.030642 0.004543 0.000208 0.004251 -0.029394 7 8 9 10 11 12 1 C -0.029474 -0.038255 -0.001948 0.005026 -0.000289 -0.000087 2 C 0.004463 -0.004309 -0.000290 -0.000087 -0.001954 0.005025 3 C 0.000017 -0.000695 -0.003935 0.004692 -0.041059 -0.050485 4 C 0.004686 -0.006600 -0.045831 -0.052243 0.364116 0.262685 5 C -0.031735 -0.039740 0.364115 0.262680 -0.045824 -0.052246 6 C 0.372402 0.371393 -0.041052 -0.050493 -0.003930 0.004692 7 H 0.559284 -0.032840 -0.005202 -0.000078 -0.000140 -0.000122 8 H -0.032840 0.578216 0.005696 0.000305 0.004646 -0.000061 9 H -0.005202 0.005696 0.564366 -0.041180 0.006201 0.000676 10 Br -0.000078 0.000305 -0.041180 35.009771 0.000676 -0.003173 11 H -0.000140 0.004646 0.006201 0.000676 0.564360 -0.041175 12 Br -0.000122 -0.000061 0.000676 -0.003173 -0.041175 35.009750 13 H -0.000039 0.000162 0.004651 -0.000061 0.005696 0.000309 14 H 0.000013 -0.000038 -0.000140 -0.000122 -0.005196 -0.000080 15 H -0.000042 0.004859 0.000126 -0.000048 0.004029 -0.000052 16 H -0.000151 -0.000029 -0.000011 0.000008 -0.000081 -0.000142 17 H -0.003753 0.005523 0.004022 -0.000052 0.000126 -0.000048 18 H -0.002350 -0.004289 -0.000081 -0.000142 -0.000012 0.000008 13 14 15 16 17 18 1 C -0.004314 0.004463 -0.040794 -0.030642 0.372507 0.369534 2 C -0.038262 -0.029476 0.372507 0.369534 -0.040791 -0.030642 3 C 0.371387 0.372403 -0.039345 -0.029389 -0.004327 0.004543 4 C -0.039740 -0.031729 -0.004473 0.004251 -0.001016 0.000208 5 C -0.006604 0.004686 -0.001017 0.000208 -0.004467 0.004251 6 C -0.000695 0.000018 -0.004323 0.004543 -0.039335 -0.029394 7 H -0.000039 0.000013 -0.000042 -0.000151 -0.003753 -0.002350 8 H 0.000162 -0.000038 0.004859 -0.000029 0.005523 -0.004289 9 H 0.004651 -0.000140 0.000126 -0.000011 0.004022 -0.000081 10 Br -0.000061 -0.000122 -0.000048 0.000008 -0.000052 -0.000142 11 H 0.005696 -0.005196 0.004029 -0.000081 0.000126 -0.000012 12 Br 0.000309 -0.000080 -0.000052 -0.000142 -0.000048 0.000008 13 H 0.578236 -0.032840 0.005523 -0.004282 0.004863 -0.000029 14 H -0.032840 0.559270 -0.003747 -0.002355 -0.000042 -0.000151 15 H 0.005523 -0.003747 0.599310 -0.034608 0.005800 -0.004072 16 H -0.004282 -0.002355 -0.034608 0.580624 -0.004072 -0.002013 17 H 0.004863 -0.000042 0.005800 -0.004072 0.599297 -0.034605 18 H -0.000029 -0.000151 -0.004072 -0.002013 -0.034605 0.580628 Mulliken charges: 1 1 C -0.271013 2 C -0.271017 3 C -0.267636 4 C -0.125764 5 C -0.125771 6 C -0.267646 7 H 0.165060 8 H 0.156058 9 H 0.189816 10 Br -0.135478 11 H 0.189811 12 Br -0.135474 13 H 0.156040 14 H 0.165065 15 H 0.140365 16 H 0.148608 17 H 0.140369 18 H 0.148607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017962 2 C 0.017957 3 C 0.053469 4 C 0.064047 5 C 0.064045 6 C 0.053472 10 Br -0.135478 12 Br -0.135474 APT charges: 1 1 C 0.120429 2 C 0.120402 3 C 0.038609 4 C 0.318365 5 C 0.318346 6 C 0.038650 7 H -0.029014 8 H -0.014588 9 H -0.037905 10 Br -0.302120 11 H -0.037909 12 Br -0.302121 13 H -0.014590 14 H -0.028999 15 H -0.039481 16 H -0.054292 17 H -0.039492 18 H -0.054292 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026646 2 C 0.026629 3 C -0.004980 4 C 0.280456 5 C 0.280442 6 C -0.004951 10 Br -0.302120 12 Br -0.302121 Electronic spatial extent (au): = 2258.0353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6608 Y= 0.0014 Z= 0.0001 Tot= 3.6608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.3173 YY= -77.1412 ZZ= -72.7220 XY= -0.0023 XZ= 0.0000 YZ= -0.5380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4095 YY= -3.4143 ZZ= 1.0048 XY= -0.0023 XZ= 0.0000 YZ= -0.5380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.4415 YYY= -0.0211 ZZZ= -0.0002 XYY= 19.5714 XXY= -0.0088 XXZ= 0.0002 XZZ= 21.5051 YZZ= -0.0086 YYZ= -0.0023 XYZ= 1.9479 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1308.2354 YYYY= -1046.0305 ZZZZ= -144.7516 XXXY= 0.0538 XXXZ= 0.0145 YYYX= 0.0118 YYYZ= 9.2811 ZZZX= 0.0005 ZZZY= 8.2987 XXYY= -374.3914 XXZZ= -250.3858 YYZZ= -198.9818 XXYZ= 9.4423 YYXZ= -0.0027 ZZXY= 0.0157 N-N= 9.304913203906D+02 E-N=-1.467118849929D+04 KE= 5.344294305075D+03 Exact polarizability: 113.124 -0.005 98.288 0.001 1.005 71.793 Approx polarizability: 161.577 -0.008 140.085 0.002 5.802 119.563 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -23.6711 -17.3232 -0.0073 0.0053 0.0111 2.9151 Low frequencies --- 80.0705 118.7378 158.4518 Diagonal vibrational polarizability: 5.9109799 4.7770432 1.2446051 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 -- 79.9559 118.7359 158.4464 Red. masses -- 3.4624 19.0857 2.9149 Frc consts -- 0.0130 0.1585 0.0431 IR Inten -- 0.0699 0.0144 0.5609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 -0.12 -0.06 0.05 0.10 0.06 0.07 0.13 2 6 -0.04 0.08 0.12 -0.06 -0.05 -0.10 -0.06 0.07 0.13 3 6 -0.02 0.01 0.21 -0.08 0.03 -0.18 0.02 0.04 -0.15 4 6 -0.05 0.02 0.04 -0.11 -0.03 -0.04 0.01 -0.01 -0.14 5 6 -0.05 -0.02 -0.04 -0.11 0.03 0.04 -0.01 -0.01 -0.14 6 6 -0.02 -0.01 -0.21 -0.08 -0.03 0.18 -0.02 0.04 -0.15 7 1 -0.03 -0.10 -0.35 -0.08 0.06 0.32 0.01 -0.04 -0.27 8 1 0.03 0.15 -0.26 -0.12 -0.18 0.22 -0.15 0.19 -0.19 9 1 -0.15 -0.08 -0.02 -0.07 0.11 0.02 -0.07 0.01 -0.13 10 35 0.02 0.04 0.06 0.04 0.32 -0.03 0.04 -0.02 0.02 11 1 -0.15 0.08 0.02 -0.07 -0.11 -0.02 0.07 0.01 -0.13 12 35 0.02 -0.04 -0.06 0.04 -0.32 0.03 -0.04 -0.02 0.02 13 1 0.03 -0.15 0.26 -0.12 0.18 -0.22 0.15 0.19 -0.19 14 1 -0.03 0.10 0.35 -0.08 -0.06 -0.32 -0.01 -0.04 -0.27 15 1 -0.08 0.28 0.09 -0.02 -0.21 -0.07 -0.31 0.06 0.15 16 1 -0.02 0.04 0.27 -0.08 -0.04 -0.21 0.02 0.10 0.32 17 1 -0.08 -0.28 -0.09 -0.02 0.21 0.07 0.31 0.06 0.15 18 1 -0.02 -0.04 -0.27 -0.08 0.04 0.21 -0.02 0.10 0.32 4 5 6 A A A Frequencies -- 215.2155 297.4331 302.3071 Red. masses -- 5.8027 3.1049 6.6609 Frc consts -- 0.1584 0.1618 0.3587 IR Inten -- 1.0759 2.8780 7.6091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.22 -0.08 0.03 -0.02 -0.02 0.28 -0.02 -0.03 2 6 0.06 0.22 -0.08 -0.03 -0.02 -0.02 0.28 0.02 0.03 3 6 0.08 0.07 0.12 -0.10 0.06 0.08 0.23 0.01 0.05 4 6 -0.01 -0.04 0.06 -0.06 0.18 -0.17 0.13 -0.03 -0.03 5 6 0.01 -0.04 0.06 0.06 0.18 -0.17 0.13 0.03 0.03 6 6 -0.08 0.07 0.12 0.10 0.06 0.08 0.23 -0.01 -0.05 7 1 -0.24 0.14 0.25 0.22 0.19 0.29 0.24 -0.04 -0.10 8 1 -0.06 -0.08 0.16 0.06 -0.19 0.15 0.29 0.05 -0.06 9 1 0.11 -0.06 0.05 0.14 0.31 -0.20 0.06 0.09 0.03 10 35 0.13 -0.04 -0.02 0.01 -0.03 0.01 -0.11 0.05 0.01 11 1 -0.11 -0.06 0.05 -0.14 0.31 -0.20 0.06 -0.09 -0.03 12 35 -0.13 -0.04 -0.02 -0.01 -0.03 0.01 -0.11 -0.05 -0.01 13 1 0.06 -0.08 0.16 -0.06 -0.19 0.15 0.29 -0.05 0.07 14 1 0.24 0.14 0.25 -0.22 0.19 0.29 0.24 0.04 0.10 15 1 0.18 0.26 -0.09 0.05 -0.01 -0.02 0.31 0.06 0.02 16 1 0.06 0.25 -0.15 -0.10 -0.10 -0.06 0.25 -0.03 0.03 17 1 -0.18 0.26 -0.09 -0.05 -0.01 -0.02 0.31 -0.06 -0.02 18 1 -0.06 0.25 -0.15 0.10 -0.10 -0.06 0.25 0.03 -0.03 7 8 9 A A A Frequencies -- 323.8765 334.5754 441.9758 Red. masses -- 1.7237 3.2202 2.8667 Frc consts -- 0.1065 0.2124 0.3299 IR Inten -- 0.0631 0.8135 1.2098 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.11 0.08 0.00 -0.03 0.10 -0.04 -0.04 2 6 0.05 -0.07 -0.11 -0.08 0.00 -0.03 0.10 0.04 0.04 3 6 -0.04 -0.01 0.09 -0.14 0.12 -0.06 -0.02 0.22 -0.01 4 6 -0.03 0.03 0.05 -0.06 0.09 0.19 -0.10 0.08 0.07 5 6 -0.03 -0.03 -0.05 0.06 0.09 0.19 -0.10 -0.08 -0.07 6 6 -0.04 0.01 -0.09 0.14 0.12 -0.06 -0.02 -0.22 0.01 7 1 -0.03 -0.07 -0.20 0.10 -0.03 -0.29 -0.02 -0.06 0.27 8 1 -0.15 0.15 -0.13 0.26 0.38 -0.13 -0.04 -0.49 0.09 9 1 -0.07 -0.10 -0.03 0.08 -0.03 0.20 -0.14 -0.15 -0.05 10 35 0.00 0.00 0.01 0.01 -0.03 -0.01 0.00 -0.01 0.00 11 1 -0.07 0.10 0.03 -0.08 -0.03 0.20 -0.14 0.15 0.05 12 35 0.00 0.00 -0.01 -0.01 -0.03 -0.01 0.00 0.01 0.00 13 1 -0.15 -0.15 0.13 -0.26 0.38 -0.13 -0.04 0.49 -0.09 14 1 -0.03 0.07 0.20 -0.10 -0.03 -0.29 -0.02 0.06 -0.27 15 1 0.32 -0.26 -0.08 -0.08 -0.02 -0.02 0.16 0.07 0.03 16 1 -0.04 -0.09 -0.40 -0.14 -0.09 -0.01 -0.01 -0.11 0.01 17 1 0.32 0.26 0.08 0.08 -0.02 -0.02 0.16 -0.07 -0.03 18 1 -0.04 0.09 0.40 0.14 -0.09 -0.01 -0.01 0.11 -0.01 10 11 12 A A A Frequencies -- 496.8542 681.8963 696.3364 Red. masses -- 2.1117 3.4100 2.6607 Frc consts -- 0.3071 0.9342 0.7601 IR Inten -- 3.7874 27.5464 22.6559 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.08 -0.07 -0.06 0.02 0.00 -0.01 -0.05 -0.03 2 6 -0.14 0.08 -0.07 -0.06 -0.02 0.00 0.01 -0.05 -0.03 3 6 -0.07 -0.06 0.00 -0.01 -0.05 0.01 0.06 -0.05 -0.03 4 6 -0.05 -0.08 0.00 0.20 0.11 0.21 0.18 0.16 0.08 5 6 0.05 -0.08 0.00 0.20 -0.11 -0.21 -0.18 0.16 0.08 6 6 0.07 -0.06 0.00 -0.01 0.05 -0.01 -0.06 -0.05 -0.03 7 1 -0.05 0.05 0.19 0.02 0.20 0.23 0.05 0.08 0.16 8 1 0.12 -0.26 0.06 -0.20 -0.26 0.07 0.05 -0.23 0.03 9 1 0.03 -0.07 0.01 0.19 -0.33 -0.17 -0.26 0.07 0.11 10 35 -0.02 0.01 0.00 -0.02 0.01 0.01 0.01 -0.01 -0.01 11 1 -0.03 -0.07 0.01 0.19 0.33 0.17 0.26 0.07 0.10 12 35 0.02 0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 13 1 -0.12 -0.26 0.06 -0.20 0.26 -0.07 -0.05 -0.23 0.03 14 1 0.05 0.05 0.19 0.02 -0.20 -0.23 -0.05 0.08 0.16 15 1 -0.39 0.27 -0.09 -0.11 -0.02 0.00 -0.32 0.14 -0.05 16 1 -0.08 0.03 0.28 0.00 0.06 0.02 0.16 0.03 0.32 17 1 0.39 0.27 -0.09 -0.11 0.02 0.00 0.32 0.14 -0.05 18 1 0.08 0.03 0.28 0.00 -0.06 -0.02 -0.16 0.03 0.32 13 14 15 A A A Frequencies -- 817.7904 851.9575 882.6991 Red. masses -- 1.9051 2.0732 1.5040 Frc consts -- 0.7507 0.8866 0.6904 IR Inten -- 4.8505 4.3737 0.2662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.08 0.14 0.09 -0.02 -0.09 -0.03 -0.04 2 6 -0.02 0.04 -0.08 0.14 -0.09 0.02 0.09 -0.03 -0.04 3 6 0.00 0.12 -0.07 -0.06 -0.08 -0.05 0.03 -0.05 0.04 4 6 0.06 0.09 -0.03 -0.06 0.04 0.04 -0.08 0.03 -0.01 5 6 0.06 -0.09 0.03 -0.06 -0.04 -0.04 0.08 0.03 -0.01 6 6 0.00 -0.12 0.07 -0.06 0.08 0.05 -0.03 -0.05 0.04 7 1 0.02 -0.38 -0.33 -0.16 0.02 -0.04 0.04 -0.20 -0.20 8 1 -0.08 0.31 -0.06 -0.23 0.20 0.02 0.05 0.22 -0.04 9 1 0.17 -0.08 0.02 -0.03 -0.10 -0.03 0.25 0.13 -0.04 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.17 0.08 -0.02 -0.03 0.10 0.03 -0.25 0.13 -0.04 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.31 0.06 -0.23 -0.20 -0.02 -0.05 0.22 -0.04 14 1 0.02 0.38 0.33 -0.16 -0.02 0.04 -0.04 -0.20 -0.21 15 1 -0.24 0.02 -0.06 -0.26 0.00 0.03 -0.11 0.32 -0.10 16 1 0.00 0.01 0.10 0.23 -0.13 0.43 0.24 0.06 0.28 17 1 -0.24 -0.02 0.06 -0.26 0.00 -0.03 0.11 0.32 -0.09 18 1 0.00 -0.01 -0.10 0.23 0.13 -0.43 -0.24 0.06 0.28 16 17 18 A A A Frequencies -- 910.9916 945.0681 991.7424 Red. masses -- 2.4167 2.3631 2.0164 Frc consts -- 1.1817 1.2435 1.1685 IR Inten -- 7.8842 0.1585 17.6961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.12 -0.07 0.10 0.06 0.07 0.07 0.00 2 6 -0.01 0.07 -0.12 0.07 0.10 0.06 -0.07 0.07 0.00 3 6 0.11 -0.02 -0.02 -0.09 -0.14 -0.08 -0.06 -0.10 0.09 4 6 -0.12 -0.06 0.12 -0.06 0.06 0.03 0.12 0.01 -0.03 5 6 -0.12 0.06 -0.12 0.06 0.06 0.03 -0.12 0.01 -0.03 6 6 0.11 0.02 0.02 0.09 -0.14 -0.08 0.06 -0.10 0.09 7 1 0.48 0.02 -0.01 0.15 -0.07 0.02 0.11 -0.31 -0.25 8 1 -0.13 0.05 0.01 0.20 -0.24 -0.05 -0.06 0.30 -0.03 9 1 -0.17 -0.05 -0.10 -0.02 0.05 0.04 -0.17 0.18 -0.05 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.17 0.05 0.10 0.02 0.05 0.04 0.17 0.18 -0.05 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.13 -0.05 -0.01 -0.20 -0.24 -0.05 0.06 0.30 -0.03 14 1 0.48 -0.02 0.01 -0.15 -0.07 0.02 -0.11 -0.31 -0.25 15 1 -0.22 0.06 -0.10 0.08 -0.21 0.12 0.21 0.20 -0.05 16 1 0.15 0.24 0.04 0.20 0.40 -0.20 -0.17 -0.02 -0.13 17 1 -0.22 -0.06 0.10 -0.08 -0.21 0.12 -0.21 0.20 -0.05 18 1 0.15 -0.24 -0.04 -0.20 0.40 -0.20 0.17 -0.02 -0.13 19 20 21 A A A Frequencies -- 1055.6029 1063.3775 1092.2928 Red. masses -- 1.7064 1.7184 3.2037 Frc consts -- 1.1203 1.1449 2.2521 IR Inten -- 0.3865 1.0330 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.01 0.02 -0.10 0.00 -0.10 0.16 -0.04 2 6 0.10 0.00 0.01 0.02 0.10 0.00 -0.10 -0.16 0.04 3 6 -0.11 0.06 0.00 0.00 -0.07 -0.03 0.18 0.00 0.01 4 6 0.05 -0.06 -0.02 -0.04 0.11 -0.04 -0.08 0.15 -0.04 5 6 -0.05 -0.06 -0.02 -0.04 -0.11 0.04 -0.08 -0.15 0.04 6 6 0.11 0.06 0.00 0.00 0.07 0.03 0.19 0.00 -0.01 7 1 0.44 0.10 0.05 -0.27 0.07 0.04 0.00 0.00 0.00 8 1 -0.01 -0.03 0.02 0.08 0.05 0.04 0.36 -0.02 0.00 9 1 -0.18 -0.31 0.03 0.02 -0.18 0.04 -0.19 -0.29 0.07 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.18 -0.31 0.03 0.02 0.18 -0.04 -0.18 0.29 -0.07 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.03 0.02 0.08 -0.05 -0.04 0.36 0.01 0.00 14 1 -0.44 0.10 0.05 -0.27 -0.07 -0.04 0.00 0.00 0.00 15 1 0.09 0.30 -0.05 0.20 0.16 -0.03 -0.18 -0.32 0.08 16 1 0.12 -0.01 0.13 0.21 0.44 -0.20 -0.03 -0.05 0.01 17 1 -0.09 0.30 -0.05 0.20 -0.16 0.03 -0.18 0.32 -0.08 18 1 -0.12 -0.01 0.13 0.21 -0.44 0.20 -0.03 0.05 -0.01 22 23 24 A A A Frequencies -- 1108.2950 1141.3913 1181.6658 Red. masses -- 1.6239 1.4339 1.1700 Frc consts -- 1.1752 1.1006 0.9625 IR Inten -- 0.4551 3.9645 37.3374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.09 0.03 0.00 0.01 -0.03 -0.01 0.01 2 6 -0.01 0.02 0.09 -0.03 0.00 0.01 0.03 -0.01 0.01 3 6 0.00 -0.02 -0.08 0.04 -0.04 -0.03 -0.01 0.02 -0.01 4 6 -0.06 -0.02 0.09 -0.09 0.07 0.02 -0.06 -0.04 0.02 5 6 -0.06 0.02 -0.09 0.09 0.07 0.02 0.06 -0.04 0.02 6 6 0.00 0.02 0.08 -0.04 -0.04 -0.03 0.01 0.02 -0.01 7 1 0.08 -0.10 -0.11 0.10 -0.01 0.01 -0.09 0.04 0.02 8 1 0.23 0.23 0.02 -0.49 -0.09 -0.02 -0.03 -0.02 0.00 9 1 0.44 -0.08 -0.14 -0.11 -0.26 0.11 -0.51 0.46 0.01 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.44 0.08 0.14 0.11 -0.26 0.11 0.51 0.46 0.01 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.23 -0.23 -0.02 0.49 -0.09 -0.02 0.03 -0.02 0.00 14 1 0.08 0.10 0.11 -0.10 -0.01 0.01 0.09 0.04 0.02 15 1 0.23 -0.04 0.08 0.21 0.24 -0.06 0.05 0.08 -0.01 16 1 -0.17 -0.14 -0.11 -0.12 -0.11 -0.03 0.01 -0.06 0.05 17 1 0.23 0.04 -0.08 -0.21 0.24 -0.06 -0.05 0.08 -0.01 18 1 -0.17 0.14 0.11 0.12 -0.11 -0.03 -0.01 -0.06 0.05 25 26 27 A A A Frequencies -- 1229.7783 1239.1804 1291.5551 Red. masses -- 1.3717 1.4309 1.2707 Frc consts -- 1.2222 1.2946 1.2489 IR Inten -- 23.0080 6.7601 4.5211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.05 -0.01 0.02 -0.09 -0.04 0.01 0.05 2 6 -0.01 -0.06 -0.05 -0.02 -0.02 0.09 0.04 0.01 0.05 3 6 0.01 0.05 0.06 0.02 0.04 -0.05 -0.03 -0.02 -0.07 4 6 -0.03 -0.06 0.02 0.03 -0.03 0.07 0.04 0.00 0.01 5 6 -0.03 0.06 -0.02 0.03 0.03 -0.07 -0.04 0.00 0.01 6 6 0.01 -0.05 -0.06 0.02 -0.04 0.05 0.03 -0.02 -0.07 7 1 -0.30 0.00 0.03 -0.21 -0.14 -0.09 -0.29 0.05 0.05 8 1 0.14 -0.10 -0.04 -0.16 0.12 0.00 0.14 -0.14 -0.04 9 1 0.45 0.08 -0.08 -0.32 0.27 -0.06 0.28 0.12 -0.05 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.45 -0.08 0.08 -0.32 -0.27 0.06 -0.28 0.12 -0.05 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.14 0.10 0.04 -0.16 -0.12 0.00 -0.14 -0.14 -0.04 14 1 -0.30 0.00 -0.03 -0.21 0.14 0.09 0.29 0.05 0.05 15 1 -0.14 0.00 -0.05 0.03 -0.21 0.12 0.26 0.30 -0.02 16 1 0.23 0.26 0.04 0.14 0.30 -0.15 -0.15 -0.28 0.07 17 1 -0.14 0.00 0.05 0.03 0.21 -0.12 -0.26 0.30 -0.02 18 1 0.23 -0.26 -0.04 0.14 -0.30 0.15 0.15 -0.28 0.07 28 29 30 A A A Frequencies -- 1309.1929 1325.0203 1377.7263 Red. masses -- 1.2330 1.2570 1.3508 Frc consts -- 1.2452 1.3003 1.5106 IR Inten -- 7.0341 2.0842 0.0890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 0.01 0.00 0.05 -0.08 0.01 2 6 0.00 0.00 -0.06 -0.03 0.01 0.00 -0.05 -0.08 0.01 3 6 0.00 -0.01 -0.02 0.06 0.01 -0.04 -0.07 0.02 -0.01 4 6 0.01 0.02 0.07 0.02 -0.05 0.05 0.03 -0.02 0.01 5 6 0.01 -0.02 -0.07 -0.02 -0.05 0.05 -0.03 -0.01 0.01 6 6 0.00 0.01 0.02 -0.06 0.01 -0.04 0.07 0.02 -0.01 7 1 -0.26 -0.01 -0.01 0.51 0.07 0.03 -0.22 0.06 0.05 8 1 0.40 0.04 0.01 -0.09 -0.08 -0.01 -0.29 0.01 0.00 9 1 -0.24 0.27 -0.09 0.26 0.36 -0.05 0.13 0.10 -0.03 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.24 -0.27 0.09 -0.26 0.36 -0.05 -0.13 0.10 -0.03 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.40 -0.04 -0.01 0.09 -0.08 -0.01 0.30 0.01 0.00 14 1 -0.26 0.01 0.01 -0.51 0.07 0.03 0.22 0.06 0.05 15 1 0.03 0.26 -0.12 0.03 0.04 -0.01 0.06 0.17 -0.05 16 1 -0.09 -0.18 0.07 -0.04 0.02 -0.06 0.26 0.44 -0.13 17 1 0.03 -0.26 0.12 -0.03 0.04 -0.01 -0.06 0.17 -0.05 18 1 -0.09 0.18 -0.07 0.04 0.02 -0.06 -0.26 0.44 -0.13 31 32 33 A A A Frequencies -- 1380.0288 1387.2525 1387.2691 Red. masses -- 1.3160 1.3940 1.3394 Frc consts -- 1.4767 1.5806 1.5187 IR Inten -- 0.0408 4.4123 5.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.08 -0.05 0.03 0.00 -0.01 -0.01 2 6 0.03 0.01 0.00 -0.08 -0.04 0.04 0.02 0.02 0.00 3 6 -0.11 0.01 0.00 0.08 0.01 0.00 -0.04 -0.02 0.03 4 6 0.03 -0.03 0.01 -0.03 0.02 -0.02 -0.02 0.11 0.00 5 6 0.03 0.03 -0.01 0.02 0.00 -0.02 -0.02 -0.11 0.01 6 6 -0.11 -0.01 0.00 -0.09 0.01 -0.01 -0.02 0.02 -0.03 7 1 0.21 -0.03 -0.04 0.10 0.02 -0.01 0.27 0.03 -0.02 8 1 0.49 -0.02 0.00 0.49 -0.02 0.01 -0.03 -0.11 0.01 9 1 -0.15 -0.18 0.05 -0.13 -0.07 0.00 0.18 0.57 -0.12 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.15 0.18 -0.05 0.16 -0.18 0.03 0.15 -0.54 0.12 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.49 0.02 0.00 -0.49 0.00 0.01 0.06 0.11 -0.01 14 1 0.21 0.03 0.04 -0.05 0.01 0.00 0.28 -0.03 0.02 15 1 -0.15 -0.26 0.06 0.26 0.24 -0.04 -0.07 -0.20 0.06 16 1 0.14 0.17 0.00 0.07 0.21 -0.07 0.04 0.03 0.02 17 1 -0.15 0.25 -0.06 -0.27 0.27 -0.05 -0.03 0.15 -0.05 18 1 0.14 -0.17 0.00 -0.06 0.20 -0.07 0.05 -0.07 -0.01 34 35 36 A A A Frequencies -- 1399.4052 1513.4918 1515.8818 Red. masses -- 1.4625 1.0899 1.0920 Frc consts -- 1.6874 1.4709 1.4784 IR Inten -- 1.4405 0.9159 2.8783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 -0.02 0.03 0.01 -0.02 0.03 0.01 -0.03 2 6 -0.03 -0.13 0.02 0.03 -0.01 0.02 -0.03 0.01 -0.03 3 6 -0.04 0.02 -0.02 -0.01 0.04 0.02 -0.01 0.04 0.01 4 6 0.01 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 5 6 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 6 6 -0.04 -0.02 0.02 -0.01 -0.04 -0.02 0.01 0.04 0.01 7 1 0.35 -0.04 -0.02 0.04 0.21 0.34 -0.01 -0.16 -0.29 8 1 0.01 0.05 0.00 0.02 0.37 -0.13 -0.05 -0.32 0.11 9 1 -0.03 0.01 0.01 0.01 0.04 -0.01 0.02 0.01 0.00 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.01 -0.01 0.01 -0.04 0.01 -0.02 0.01 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.05 0.00 0.02 -0.37 0.13 0.04 -0.32 0.11 14 1 0.35 0.04 0.02 0.04 -0.21 -0.34 0.01 -0.16 -0.29 15 1 0.26 0.46 -0.11 -0.28 0.12 0.00 0.31 -0.20 0.01 16 1 0.18 0.18 0.01 -0.07 -0.01 -0.29 0.11 0.04 0.35 17 1 0.26 -0.46 0.11 -0.28 -0.12 0.00 -0.31 -0.20 0.01 18 1 0.18 -0.18 -0.01 -0.07 0.01 0.29 -0.11 0.04 0.35 37 38 39 A A A Frequencies -- 1520.8610 1532.7005 3032.9332 Red. masses -- 1.0796 1.0975 1.0698 Frc consts -- 1.4713 1.5190 5.7979 IR Inten -- 13.3907 0.9489 16.0255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.04 0.02 -0.03 -0.01 0.00 0.05 2 6 0.02 -0.01 0.03 0.04 -0.02 0.03 -0.02 0.00 -0.05 3 6 0.00 0.04 0.02 0.00 -0.04 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.04 0.02 0.00 0.04 0.01 0.00 0.00 -0.01 7 1 -0.02 -0.19 -0.31 0.00 -0.14 -0.26 0.00 -0.03 0.02 8 1 0.01 -0.35 0.12 -0.01 -0.29 0.09 0.00 0.02 0.06 9 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.35 0.12 -0.01 0.29 -0.09 0.00 -0.02 -0.06 14 1 0.02 -0.19 -0.31 0.00 0.14 0.26 0.00 0.03 -0.02 15 1 -0.29 0.18 0.00 -0.34 0.22 -0.01 0.03 0.14 0.67 16 1 -0.09 -0.01 -0.32 -0.09 -0.03 -0.38 0.15 -0.11 -0.06 17 1 0.28 0.18 0.00 -0.34 -0.22 0.01 0.03 -0.14 -0.66 18 1 0.09 -0.01 -0.32 -0.09 0.03 0.38 0.15 0.10 0.05 40 41 42 A A A Frequencies -- 3037.9285 3056.0723 3056.8034 Red. masses -- 1.0634 1.0652 1.0647 Frc consts -- 5.7822 5.8613 5.8615 IR Inten -- 29.5043 16.6063 0.6859 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.01 0.01 0.00 0.01 0.01 0.00 2 6 -0.03 0.01 -0.04 -0.01 0.01 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.01 0.00 -0.04 -0.04 0.00 0.03 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 -0.03 -0.03 0.00 -0.04 -0.04 7 1 0.00 0.00 0.00 -0.01 0.23 -0.17 -0.01 0.26 -0.18 8 1 0.00 -0.04 -0.15 0.00 0.15 0.55 0.00 0.17 0.62 9 1 0.00 0.00 0.00 -0.01 -0.01 -0.06 0.00 0.00 -0.03 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 -0.01 -0.06 0.00 0.00 0.03 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.04 -0.15 0.00 0.16 0.61 0.00 -0.15 -0.57 14 1 0.00 0.00 0.00 0.01 0.26 -0.18 -0.01 -0.24 0.17 15 1 0.02 0.12 0.57 0.00 0.01 0.03 0.00 0.00 0.00 16 1 0.28 -0.19 -0.09 0.17 -0.12 -0.05 -0.11 0.08 0.03 17 1 -0.02 0.12 0.58 0.00 0.01 0.03 0.00 0.01 0.01 18 1 -0.28 -0.19 -0.09 -0.16 -0.11 -0.05 -0.13 -0.09 -0.04 43 44 45 A A A Frequencies -- 3086.0760 3089.7235 3107.0568 Red. masses -- 1.0939 1.1000 1.0967 Frc consts -- 6.1381 6.1872 6.2380 IR Inten -- 42.5178 44.3480 0.1379 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.03 0.04 0.03 0.04 0.00 0.00 0.00 2 6 0.04 -0.03 -0.03 -0.04 0.03 0.04 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.03 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 6 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.04 0.05 7 1 0.00 -0.06 0.04 0.00 -0.14 0.09 -0.02 0.50 -0.33 8 1 0.00 -0.03 -0.12 0.00 -0.03 -0.10 0.00 -0.08 -0.26 9 1 0.00 0.00 0.02 0.00 0.00 0.03 0.04 0.05 0.31 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.02 0.00 0.00 0.03 0.03 -0.05 -0.29 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.03 0.12 0.00 -0.03 -0.10 0.00 0.07 0.23 14 1 0.00 0.06 -0.04 0.00 -0.13 0.09 -0.01 -0.46 0.30 15 1 0.02 0.03 0.18 -0.02 -0.07 -0.35 0.00 0.01 0.04 16 1 -0.54 0.37 0.15 0.46 -0.31 -0.13 0.01 -0.01 0.00 17 1 0.02 -0.03 -0.18 0.02 -0.07 -0.35 0.00 -0.01 -0.05 18 1 -0.53 -0.36 -0.15 -0.46 -0.31 -0.13 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 3107.6331 3121.9720 3135.7291 Red. masses -- 1.0991 1.0898 1.0892 Frc consts -- 6.2538 6.2581 6.3099 IR Inten -- 29.1204 1.6562 17.3206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.04 0.05 0.00 -0.01 0.02 0.00 0.01 -0.02 4 6 0.00 0.00 -0.02 -0.01 0.01 0.05 0.01 -0.01 -0.06 5 6 0.00 0.00 -0.02 -0.01 -0.01 -0.05 -0.01 -0.01 -0.06 6 6 0.00 -0.03 0.05 0.00 0.01 -0.02 0.00 0.01 -0.02 7 1 -0.01 0.48 -0.31 0.00 -0.22 0.14 0.00 -0.13 0.08 8 1 0.00 -0.08 -0.26 0.00 0.04 0.15 0.00 0.04 0.14 9 1 0.02 0.03 0.20 0.08 0.10 0.62 0.08 0.11 0.66 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.04 0.22 0.08 -0.10 -0.62 -0.08 0.11 0.66 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.09 -0.28 0.00 -0.04 -0.15 0.00 0.04 0.14 14 1 0.02 0.52 -0.34 0.00 0.22 -0.14 0.00 -0.13 0.08 15 1 -0.01 -0.02 -0.10 0.00 -0.01 -0.04 0.01 0.01 0.05 16 1 0.03 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 17 1 0.01 -0.02 -0.10 0.00 0.01 0.04 -0.01 0.01 0.05 18 1 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 35 and mass 78.91834 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 35 and mass 78.91834 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 239.91492 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2033.667767 2157.877388 4047.924285 X 0.000810 1.000000 -0.000002 Y 0.999950 -0.000810 -0.009975 Z 0.009975 -0.000006 0.999950 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04259 0.04014 0.02140 Rotational constants (GHZ): 0.88743 0.83635 0.44584 Zero-point vibrational energy 397350.1 (Joules/Mol) 94.96896 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 115.04 170.83 227.97 309.65 427.94 (Kelvin) 434.95 465.99 481.38 635.90 714.86 981.10 1001.87 1176.62 1225.78 1270.01 1310.71 1359.74 1426.89 1518.78 1529.96 1571.56 1594.59 1642.21 1700.15 1769.37 1782.90 1858.26 1883.63 1906.41 1982.24 1985.55 1995.94 1995.97 2013.43 2177.57 2181.01 2188.18 2205.21 4363.71 4370.90 4397.00 4398.05 4440.17 4445.42 4470.36 4471.19 4491.82 4511.61 Zero-point correction= 0.151343 (Hartree/Particle) Thermal correction to Energy= 0.159754 Thermal correction to Enthalpy= 0.160698 Thermal correction to Gibbs Free Energy= 0.115957 Sum of electronic and zero-point Energies= -5377.943623 Sum of electronic and thermal Energies= -5377.935212 Sum of electronic and thermal Enthalpies= -5377.934268 Sum of electronic and thermal Free Energies= -5377.979009 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.247 30.805 94.165 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.327 Rotational 0.889 2.981 31.252 Vibrational 98.470 24.843 20.586 Vibration 1 0.600 1.963 3.892 Vibration 2 0.609 1.934 3.121 Vibration 3 0.621 1.893 2.568 Vibration 4 0.645 1.818 1.999 Vibration 5 0.691 1.679 1.431 Vibration 6 0.694 1.669 1.404 Vibration 7 0.708 1.628 1.290 Vibration 8 0.716 1.606 1.238 Vibration 9 0.802 1.379 0.820 Vibration 10 0.852 1.257 0.666 Q Log10(Q) Ln(Q) Total Bot 0.460752D-53 -53.336533 -122.811906 Total V=0 0.188849D+17 16.276116 37.477141 Vib (Bot) 0.209079D-67 -67.679690 -155.838246 Vib (Bot) 1 0.257573D+01 0.410901 0.946134 Vib (Bot) 2 0.172161D+01 0.235935 0.543261 Vib (Bot) 3 0.127653D+01 0.106031 0.244146 Vib (Bot) 4 0.920922D+00 -0.035777 -0.082380 Vib (Bot) 5 0.640314D+00 -0.193607 -0.445796 Vib (Bot) 6 0.628266D+00 -0.201857 -0.464792 Vib (Bot) 7 0.579064D+00 -0.237274 -0.546343 Vib (Bot) 8 0.556879D+00 -0.254239 -0.585407 Vib (Bot) 9 0.390517D+00 -0.408360 -0.940284 Vib (Bot) 10 0.331710D+00 -0.479242 -1.103495 Vib (V=0) 0.856956D+02 1.932958 4.450801 Vib (V=0) 1 0.312381D+01 0.494685 1.139055 Vib (V=0) 2 0.229275D+01 0.360356 0.829751 Vib (V=0) 3 0.187096D+01 0.272065 0.626452 Vib (V=0) 4 0.154790D+01 0.189743 0.436900 Vib (V=0) 5 0.131241D+01 0.118068 0.271862 Vib (V=0) 6 0.130294D+01 0.114925 0.264626 Vib (V=0) 7 0.126506D+01 0.102111 0.235118 Vib (V=0) 8 0.124841D+01 0.096356 0.221869 Vib (V=0) 9 0.113443D+01 0.054778 0.126132 Vib (V=0) 10 0.110003D+01 0.041403 0.095334 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.146063D+09 8.164541 18.799551 Rotational 0.150875D+07 6.178616 14.226789 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041334 0.000108384 0.000052061 2 6 0.000093116 -0.000021517 -0.000059853 3 6 -0.000102322 -0.000118273 0.000010905 4 6 0.000100601 0.000070629 -0.000143292 5 6 0.000120487 0.000041763 0.000141110 6 6 -0.000150966 -0.000027367 -0.000008177 7 1 0.000040469 0.000003405 0.000015467 8 1 0.000008966 -0.000001197 -0.000000656 9 1 -0.000035925 -0.000014052 0.000012949 10 35 -0.000043771 -0.000045697 0.000061719 11 1 -0.000026551 -0.000020601 -0.000016666 12 35 -0.000072607 -0.000012120 -0.000061971 13 1 0.000002592 0.000012816 0.000005977 14 1 0.000030645 0.000041082 -0.000011543 15 1 0.000007978 -0.000015528 0.000006241 16 1 -0.000003505 0.000000804 0.000017082 17 1 -0.000008373 0.000010162 -0.000004964 18 1 -0.000002165 -0.000012692 -0.000016387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150966 RMS 0.000056966 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000208808 RMS 0.000029247 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 --- 0.00420 0.00454 0.00536 0.01591 0.01625 Eigenvalues --- 0.03226 0.03726 0.03852 0.04038 0.04042 Eigenvalues --- 0.04259 0.04491 0.04796 0.04798 0.05557 Eigenvalues --- 0.06070 0.06648 0.07033 0.07191 0.07658 Eigenvalues --- 0.07834 0.08058 0.08165 0.09221 0.10255 Eigenvalues --- 0.12969 0.13366 0.14261 0.15653 0.19134 Eigenvalues --- 0.19634 0.22732 0.24725 0.25273 0.26289 Eigenvalues --- 0.27287 0.28186 0.29738 0.32790 0.32859 Eigenvalues --- 0.33310 0.33367 0.33746 0.33940 0.34263 Eigenvalues --- 0.34338 0.34613 0.34678 Angle between quadratic step and forces= 60.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041338 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89811 -0.00004 0.00000 -0.00016 -0.00016 2.89795 R2 2.90673 -0.00007 0.00000 -0.00035 -0.00035 2.90638 R3 2.07738 -0.00001 0.00000 0.00001 0.00001 2.07739 R4 2.07216 0.00001 0.00000 0.00003 0.00003 2.07219 R5 2.90667 -0.00006 0.00000 -0.00030 -0.00030 2.90637 R6 2.07740 -0.00001 0.00000 -0.00001 -0.00001 2.07739 R7 2.07216 0.00001 0.00000 0.00003 0.00003 2.07219 R8 2.89840 0.00003 0.00000 0.00035 0.00035 2.89875 R9 2.07396 -0.00002 0.00000 -0.00007 -0.00007 2.07389 R10 2.06882 -0.00001 0.00000 -0.00002 -0.00002 2.06881 R11 2.88193 -0.00021 0.00000 -0.00074 -0.00074 2.88119 R12 2.06344 -0.00001 0.00000 -0.00001 -0.00001 2.06343 R13 3.75967 -0.00009 0.00000 -0.00062 -0.00062 3.75905 R14 2.89842 0.00003 0.00000 0.00033 0.00033 2.89874 R15 2.06343 -0.00001 0.00000 -0.00001 -0.00001 2.06342 R16 3.75964 -0.00008 0.00000 -0.00058 -0.00058 3.75906 R17 2.06884 -0.00001 0.00000 -0.00003 -0.00003 2.06881 R18 2.07393 -0.00001 0.00000 -0.00004 -0.00004 2.07389 A1 1.93452 0.00000 0.00000 0.00025 0.00025 1.93477 A2 1.91159 -0.00001 0.00000 -0.00008 -0.00008 1.91151 A3 1.93236 0.00002 0.00000 0.00010 0.00010 1.93245 A4 1.91452 0.00001 0.00000 -0.00018 -0.00018 1.91434 A5 1.90834 -0.00001 0.00000 0.00015 0.00015 1.90849 A6 1.86108 -0.00001 0.00000 -0.00027 -0.00027 1.86082 A7 1.93449 0.00000 0.00000 0.00028 0.00028 1.93477 A8 1.91157 -0.00002 0.00000 -0.00006 -0.00006 1.91151 A9 1.93234 0.00003 0.00000 0.00010 0.00010 1.93244 A10 1.91452 0.00001 0.00000 -0.00017 -0.00017 1.91435 A11 1.90846 -0.00002 0.00000 0.00004 0.00004 1.90850 A12 1.86103 0.00000 0.00000 -0.00021 -0.00021 1.86082 A13 1.94159 -0.00002 0.00000 -0.00012 -0.00012 1.94147 A14 1.91486 0.00001 0.00000 0.00036 0.00036 1.91523 A15 1.94036 0.00003 0.00000 0.00017 0.00017 1.94053 A16 1.89876 0.00000 0.00000 0.00005 0.00005 1.89880 A17 1.90253 -0.00002 0.00000 -0.00061 -0.00061 1.90192 A18 1.86367 0.00000 0.00000 0.00015 0.00015 1.86382 A19 1.94286 0.00002 0.00000 0.00016 0.00016 1.94301 A20 1.94203 -0.00001 0.00000 -0.00036 -0.00036 1.94167 A21 1.89542 0.00000 0.00000 -0.00009 -0.00009 1.89532 A22 1.92261 -0.00001 0.00000 -0.00010 -0.00010 1.92251 A23 1.93724 -0.00003 0.00000 -0.00008 -0.00008 1.93716 A24 1.82003 0.00002 0.00000 0.00049 0.00049 1.82052 A25 1.94302 0.00001 0.00000 0.00001 0.00001 1.94303 A26 1.92249 0.00000 0.00000 0.00001 0.00001 1.92250 A27 1.93729 -0.00004 0.00000 -0.00013 -0.00013 1.93716 A28 1.94206 -0.00001 0.00000 -0.00039 -0.00039 1.94167 A29 1.89532 0.00001 0.00000 0.00000 0.00000 1.89532 A30 1.81999 0.00002 0.00000 0.00053 0.00053 1.82052 A31 1.94173 -0.00002 0.00000 -0.00026 -0.00026 1.94146 A32 1.94037 0.00003 0.00000 0.00017 0.00017 1.94054 A33 1.91487 0.00001 0.00000 0.00037 0.00037 1.91523 A34 1.90239 -0.00002 0.00000 -0.00048 -0.00048 1.90191 A35 1.89874 0.00000 0.00000 0.00006 0.00006 1.89880 A36 1.86366 0.00000 0.00000 0.00016 0.00016 1.86382 D1 -0.97694 -0.00001 0.00000 0.00029 0.00029 -0.97664 D2 1.13785 -0.00001 0.00000 0.00022 0.00022 1.13807 D3 -3.09799 -0.00001 0.00000 -0.00001 -0.00001 -3.09801 D4 1.13788 -0.00001 0.00000 0.00018 0.00018 1.13806 D5 -3.03052 -0.00001 0.00000 0.00010 0.00010 -3.03042 D6 -0.98318 -0.00001 0.00000 -0.00013 -0.00013 -0.98331 D7 -3.09787 -0.00001 0.00000 -0.00014 -0.00014 -3.09801 D8 -0.98308 -0.00001 0.00000 -0.00022 -0.00022 -0.98330 D9 1.06426 -0.00001 0.00000 -0.00045 -0.00045 1.06381 D10 0.97515 -0.00001 0.00000 -0.00015 -0.00015 0.97499 D11 3.09897 -0.00003 0.00000 -0.00083 -0.00083 3.09814 D12 -1.12675 -0.00001 0.00000 -0.00030 -0.00030 -1.12706 D13 -1.13794 0.00000 0.00000 -0.00010 -0.00010 -1.13803 D14 0.98588 -0.00002 0.00000 -0.00077 -0.00077 0.98511 D15 3.04335 0.00000 0.00000 -0.00025 -0.00025 3.04310 D16 3.11013 0.00001 0.00000 0.00024 0.00024 3.11037 D17 -1.04923 -0.00001 0.00000 -0.00044 -0.00044 -1.04967 D18 1.00823 0.00001 0.00000 0.00009 0.00009 1.00832 D19 0.97569 -0.00002 0.00000 -0.00069 -0.00069 0.97500 D20 -1.12614 -0.00001 0.00000 -0.00091 -0.00091 -1.12705 D21 3.09958 -0.00004 0.00000 -0.00143 -0.00143 3.09815 D22 -1.13735 -0.00001 0.00000 -0.00068 -0.00068 -1.13803 D23 3.04400 0.00000 0.00000 -0.00090 -0.00090 3.04310 D24 0.98654 -0.00003 0.00000 -0.00142 -0.00142 0.98512 D25 3.11072 0.00000 0.00000 -0.00035 -0.00035 3.11037 D26 1.00889 0.00001 0.00000 -0.00057 -0.00057 1.00832 D27 -1.04858 -0.00002 0.00000 -0.00110 -0.00110 -1.04967 D28 -0.96913 0.00000 0.00000 0.00023 0.00023 -0.96890 D29 1.18267 0.00000 0.00000 -0.00005 -0.00005 1.18262 D30 -3.10696 0.00002 0.00000 0.00029 0.00029 -3.10667 D31 1.14217 0.00000 0.00000 0.00064 0.00064 1.14281 D32 -2.98921 0.00000 0.00000 0.00036 0.00036 -2.98885 D33 -0.99565 0.00002 0.00000 0.00070 0.00070 -0.99496 D34 -3.11490 -0.00001 0.00000 0.00052 0.00052 -3.11438 D35 -0.96310 -0.00001 0.00000 0.00024 0.00024 -0.96287 D36 1.03046 0.00001 0.00000 0.00057 0.00057 1.03103 D37 0.96402 0.00001 0.00000 0.00029 0.00029 0.96431 D38 -1.19889 0.00001 0.00000 0.00078 0.00078 -1.19812 D39 3.07758 0.00001 0.00000 0.00021 0.00021 3.07779 D40 -1.19882 0.00001 0.00000 0.00072 0.00072 -1.19811 D41 2.92144 0.00001 0.00000 0.00120 0.00120 2.92265 D42 0.91473 0.00001 0.00000 0.00063 0.00063 0.91537 D43 3.07756 0.00000 0.00000 0.00023 0.00023 3.07779 D44 0.91464 0.00001 0.00000 0.00071 0.00071 0.91536 D45 -1.09207 0.00000 0.00000 0.00014 0.00014 -1.09193 D46 -0.96867 -0.00001 0.00000 -0.00023 -0.00023 -0.96890 D47 -3.11444 -0.00002 0.00000 0.00005 0.00005 -3.11439 D48 1.14272 -0.00001 0.00000 0.00010 0.00010 1.14281 D49 1.18312 -0.00001 0.00000 -0.00050 -0.00050 1.18262 D50 -0.96266 -0.00001 0.00000 -0.00021 -0.00021 -0.96287 D51 -2.98868 -0.00001 0.00000 -0.00017 -0.00017 -2.98885 D52 -3.10660 0.00003 0.00000 -0.00008 -0.00008 -3.10667 D53 1.03081 0.00002 0.00000 0.00021 0.00021 1.03103 D54 -0.99521 0.00003 0.00000 0.00025 0.00025 -0.99496 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001739 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-3.437182D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5382 -DE/DX = -0.0001 ! ! R3 R(1,17) 1.0993 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0965 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5381 -DE/DX = -0.0001 ! ! R6 R(2,15) 1.0993 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0965 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5338 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0975 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5251 -DE/DX = -0.0002 ! ! R12 R(4,11) 1.0919 -DE/DX = 0.0 ! ! R13 R(4,12) 1.9895 -DE/DX = -0.0001 ! ! R14 R(5,6) 1.5338 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0919 -DE/DX = 0.0 ! ! R16 R(5,10) 1.9895 -DE/DX = -0.0001 ! ! R17 R(6,7) 1.0948 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8396 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.526 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.7159 -DE/DX = 0.0 ! ! A4 A(6,1,17) 109.6939 -DE/DX = 0.0 ! ! A5 A(6,1,18) 109.3399 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.6321 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8383 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.5247 -DE/DX = 0.0 ! ! A9 A(1,2,16) 110.7148 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.694 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.3466 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.6289 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.2451 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.7136 -DE/DX = 0.0 ! ! A15 A(2,3,14) 111.1743 -DE/DX = 0.0 ! ! A16 A(4,3,13) 108.7908 -DE/DX = 0.0 ! ! A17 A(4,3,14) 109.0068 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.7804 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3175 -DE/DX = 0.0 ! ! A20 A(3,4,11) 111.2699 -DE/DX = 0.0 ! ! A21 A(3,4,12) 108.5993 -DE/DX = 0.0 ! ! A22 A(5,4,11) 110.1576 -DE/DX = 0.0 ! ! A23 A(5,4,12) 110.9955 -DE/DX = 0.0 ! ! A24 A(11,4,12) 104.2802 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.3266 -DE/DX = 0.0 ! ! A26 A(4,5,9) 110.1508 -DE/DX = 0.0 ! ! A27 A(4,5,10) 110.9985 -DE/DX = 0.0 ! ! A28 A(6,5,9) 111.2719 -DE/DX = 0.0 ! ! A29 A(6,5,10) 108.5938 -DE/DX = 0.0 ! ! A30 A(9,5,10) 104.2778 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.2528 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.175 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.7138 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.9989 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.79 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.7801 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.9743 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 65.194 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -177.5018 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 65.1956 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -173.6361 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -56.3319 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -177.4948 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) -56.3265 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 60.9777 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.8719 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.5577 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.5582 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -65.1989 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 56.4869 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 174.371 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 178.1976 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -60.1167 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) 57.7675 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.903 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -64.523 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 177.5931 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -65.1654 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) 174.4086 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 56.5247 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 178.231 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) 57.805 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -60.0789 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.5273 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 67.7618 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -178.0156 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 65.4416 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) -171.2693 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) -57.0467 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -178.4707 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -55.1817 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 59.0409 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 55.2345 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -68.6916 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 176.3324 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -68.6875 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) 167.3865 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 52.4104 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 176.3311 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) 52.4051 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -62.5709 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -55.5005 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -178.4445 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 65.4729 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 67.7877 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -55.1563 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -171.2389 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -177.9948 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 59.0612 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 06:38:31 2019.