Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379079/Gau-6695.inp" -scrdir="/scratch/webmo-13362/379079/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6696. 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 (S,S)-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 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 Br 4 B11 3 A10 2 D9 0 Br 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 1 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 35 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 H 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 Br 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 H 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 Br 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 Br 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 -2.317266 0.754704 -0.040544 2 6 0 -1.735764 -0.210864 0.981313 3 6 0 -0.326046 -0.625252 0.585559 4 6 0 0.573304 0.588051 0.408068 5 6 0 -0.007337 1.540532 -0.625453 6 6 0 -1.417094 1.964113 -0.239900 7 1 0 -1.840625 2.627643 -1.018135 8 1 0 -1.388043 2.567538 0.689391 9 1 0 -0.019089 1.054395 -1.621409 10 1 0 0.641884 2.430542 -0.731446 11 1 0 0.698755 1.111968 1.376359 12 35 0 1.587986 0.267840 0.103521 13 35 0 -0.357002 -1.211611 -0.354662 14 1 0 0.098256 -1.302852 1.350954 15 1 0 -1.722508 0.262540 1.982990 16 1 0 -2.384433 -1.102450 1.075526 17 1 0 -2.461986 0.232709 -1.007519 18 1 0 -3.325423 1.082229 0.278963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7830141 1.2048275 0.8325778 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 1229.1864323628 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= 5.80D-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) = -5375.73062010 A.U. after 14 cycles NFock= 14 Conv=0.81D-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 -- -482.89959-482.89753 -61.88143 -61.87939 -56.39616 Alpha occ. eigenvalues -- -56.39538 -56.39270 -56.39259 -56.39151 -56.39127 Alpha occ. eigenvalues -- -10.26458 -10.26226 -10.19361 -10.18918 -10.18891 Alpha occ. eigenvalues -- -10.18553 -8.62941 -8.62845 -6.59497 -6.59461 Alpha occ. eigenvalues -- -6.56196 -6.56100 -6.56067 -6.56006 -2.72333 Alpha occ. eigenvalues -- -2.72302 -2.69853 -2.69753 -2.69731 -2.69689 Alpha occ. eigenvalues -- -2.67370 -2.67362 -2.67277 -2.67276 -1.13188 Alpha occ. eigenvalues -- -1.02577 -0.82359 -0.75090 -0.69670 -0.66697 Alpha occ. eigenvalues -- -0.65645 -0.59904 -0.57107 -0.51815 -0.51552 Alpha occ. eigenvalues -- -0.46283 -0.45395 -0.42828 -0.41220 -0.40272 Alpha occ. eigenvalues -- -0.38160 -0.35308 -0.33838 -0.33207 -0.25479 Alpha occ. eigenvalues -- -0.22574 -0.19237 -0.18486 Alpha virt. eigenvalues -- 0.04533 0.07463 0.08938 0.10601 0.12043 Alpha virt. eigenvalues -- 0.13708 0.15051 0.16009 0.16798 0.17103 Alpha virt. eigenvalues -- 0.18136 0.18471 0.20464 0.22940 0.23770 Alpha virt. eigenvalues -- 0.25028 0.25542 0.26255 0.30875 0.34145 Alpha virt. eigenvalues -- 0.35301 0.38306 0.45280 0.46837 0.49115 Alpha virt. eigenvalues -- 0.49954 0.53178 0.54129 0.54936 0.55967 Alpha virt. eigenvalues -- 0.58229 0.58739 0.60569 0.62521 0.65290 Alpha virt. eigenvalues -- 0.65643 0.67608 0.68574 0.69045 0.70477 Alpha virt. eigenvalues -- 0.71924 0.75426 0.76436 0.77750 0.80023 Alpha virt. eigenvalues -- 0.81156 0.83009 0.84805 0.86030 0.87491 Alpha virt. eigenvalues -- 0.88482 0.90202 0.91273 0.93427 0.94222 Alpha virt. eigenvalues -- 0.95849 0.97782 1.06023 1.10760 1.12096 Alpha virt. eigenvalues -- 1.17453 1.23315 1.29172 1.44014 1.45008 Alpha virt. eigenvalues -- 1.50808 1.54315 1.57522 1.65664 1.67372 Alpha virt. eigenvalues -- 1.69540 1.71173 1.77117 1.78638 1.81430 Alpha virt. eigenvalues -- 1.84615 1.88702 1.90785 1.93577 1.95398 Alpha virt. eigenvalues -- 1.98976 1.99388 2.04971 2.08411 2.10606 Alpha virt. eigenvalues -- 2.13589 2.14450 2.18455 2.27340 2.32201 Alpha virt. eigenvalues -- 2.33878 2.36326 2.36791 2.39543 2.44246 Alpha virt. eigenvalues -- 2.45637 2.54862 2.58753 2.64783 2.68607 Alpha virt. eigenvalues -- 2.70727 2.76583 4.16007 4.29218 4.33730 Alpha virt. eigenvalues -- 4.57150 4.61714 4.71614 8.78490 8.86753 Alpha virt. eigenvalues -- 76.46367 77.73399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051626 0.351555 -0.033465 -0.036796 -0.033378 0.372780 2 C 0.351555 5.395455 0.412345 -0.077866 -0.018580 -0.049195 3 C -0.033465 0.412345 5.951377 0.291569 -0.027544 0.006445 4 C -0.036796 -0.077866 0.291569 5.876435 0.339753 -0.026461 5 C -0.033378 -0.018580 -0.027544 0.339753 5.461310 0.263519 6 C 0.372780 -0.049195 0.006445 -0.026461 0.263519 5.075655 7 H -0.032100 0.005619 0.000007 0.005154 -0.025156 0.355802 8 H -0.042169 -0.001357 -0.003124 -0.003142 -0.042499 0.380541 9 H -0.004364 0.001081 -0.017974 -0.032637 0.359845 -0.028282 10 H 0.004761 -0.000330 0.004208 -0.033009 0.373679 -0.028273 11 H 0.000179 -0.011271 -0.112538 0.432137 -0.064999 0.004156 12 Br 0.001524 0.019856 -0.265665 -0.037620 -0.233431 0.019574 13 Br 0.011055 -0.271342 -0.095158 -0.257478 -0.002512 -0.023047 14 H 0.007722 -0.067021 0.393013 -0.081909 0.009280 -0.001903 15 H -0.025396 0.297361 -0.054890 0.008784 -0.000379 -0.006259 16 H -0.035378 0.364175 -0.029335 0.005339 -0.000340 0.005878 17 H 0.370319 -0.045261 -0.012981 0.001502 -0.004997 -0.036849 18 H 0.372560 -0.030069 0.004607 -0.000178 0.005639 -0.033486 7 8 9 10 11 12 1 C -0.032100 -0.042169 -0.004364 0.004761 0.000179 0.001524 2 C 0.005619 -0.001357 0.001081 -0.000330 -0.011271 0.019856 3 C 0.000007 -0.003124 -0.017974 0.004208 -0.112538 -0.265665 4 C 0.005154 -0.003142 -0.032637 -0.033009 0.432137 -0.037620 5 C -0.025156 -0.042499 0.359845 0.373679 -0.064999 -0.233431 6 C 0.355802 0.380541 -0.028282 -0.028273 0.004156 0.019574 7 H 0.609393 -0.036151 -0.003983 -0.002369 -0.000043 -0.001050 8 H -0.036151 0.603892 0.004811 -0.004385 0.003840 0.000059 9 H -0.003983 0.004811 0.537846 -0.032535 0.005998 0.009084 10 H -0.002369 -0.004385 -0.032535 0.555291 -0.004088 0.000315 11 H -0.000043 0.003840 0.005998 -0.004088 0.856468 -0.260399 12 Br -0.001050 0.000059 0.009084 0.000315 -0.260399 35.432513 13 Br -0.000295 0.000247 0.016907 0.000437 0.023807 0.036280 14 H 0.000011 -0.000161 -0.000094 0.000052 -0.001236 0.024533 15 H 0.000026 0.004360 0.000055 0.000018 0.009493 -0.001291 16 H -0.000182 -0.000026 -0.000014 0.000012 -0.000073 -0.001448 17 H -0.003792 0.005475 0.002546 -0.000018 0.000095 -0.000433 18 H -0.002673 -0.005008 -0.000028 -0.000122 -0.000067 0.000010 13 14 15 16 17 18 1 C 0.011055 0.007722 -0.025396 -0.035378 0.370319 0.372560 2 C -0.271342 -0.067021 0.297361 0.364175 -0.045261 -0.030069 3 C -0.095158 0.393013 -0.054890 -0.029335 -0.012981 0.004607 4 C -0.257478 -0.081909 0.008784 0.005339 0.001502 -0.000178 5 C -0.002512 0.009280 -0.000379 -0.000340 -0.004997 0.005639 6 C -0.023047 -0.001903 -0.006259 0.005878 -0.036849 -0.033486 7 H -0.000295 0.000011 0.000026 -0.000182 -0.003792 -0.002673 8 H 0.000247 -0.000161 0.004360 -0.000026 0.005475 -0.005008 9 H 0.016907 -0.000094 0.000055 -0.000014 0.002546 -0.000028 10 H 0.000437 0.000052 0.000018 0.000012 -0.000018 -0.000122 11 H 0.023807 -0.001236 0.009493 -0.000073 0.000095 -0.000067 12 Br 0.036280 0.024533 -0.001291 -0.001448 -0.000433 0.000010 13 Br 35.460660 -0.240102 0.026805 -0.001491 0.017723 0.000472 14 H -0.240102 0.843500 0.002481 -0.004481 -0.000127 0.000067 15 H 0.026805 0.002481 0.655951 -0.034417 0.006214 -0.004919 16 H -0.001491 -0.004481 -0.034417 0.591939 -0.003450 -0.002543 17 H 0.017723 -0.000127 0.006214 -0.003450 0.578830 -0.034329 18 H 0.000472 0.000067 -0.004919 -0.002543 -0.034329 0.585185 Mulliken charges: 1 1 C -0.301037 2 C -0.275153 3 C -0.410896 4 C -0.373577 5 C -0.359211 6 C -0.250596 7 H 0.131785 8 H 0.134800 9 H 0.181738 10 H 0.166357 11 H 0.118541 12 Br 0.257588 13 Br 0.297032 14 H 0.116377 15 H 0.116004 16 H 0.145834 17 H 0.159533 18 H 0.144881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003377 2 C -0.013315 3 C -0.294519 4 C -0.255036 5 C -0.011115 6 C 0.015988 12 Br 0.257588 13 Br 0.297032 Electronic spatial extent (au): = 1398.4122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5330 Y= 1.4222 Z= 0.9689 Tot= 2.3047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.9802 YY= -71.9569 ZZ= -72.5247 XY= 0.5544 XZ= 0.5586 YZ= -2.0159 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8263 YY= 1.1970 ZZ= 0.6292 XY= 0.5544 XZ= 0.5586 YZ= -2.0159 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.5571 YYY= -25.7903 ZZZ= -9.4769 XYY= 14.9912 XXY= -10.1985 XXZ= -1.0631 XZZ= 13.9621 YZZ= -9.1081 YYZ= -0.0674 XYZ= 1.8939 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -839.5589 YYYY= -587.1366 ZZZZ= -219.8554 XXXY= 25.9139 XXXZ= 6.9402 YYYX= 33.9114 YYYZ= 5.9151 ZZZX= 14.9306 ZZZY= 14.8106 XXYY= -237.0607 XXZZ= -178.0503 YYZZ= -130.4799 XXYZ= 5.3722 YYXZ= 3.2178 ZZXY= 11.0778 N-N= 1.229186432363D+03 E-N=-1.526956800560D+04 KE= 5.354771172772D+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 -0.010601813 -0.008934986 -0.012657106 2 6 -0.075839908 0.059934132 0.009556982 3 6 -1.308825411 2.181684866 0.662814673 4 6 -2.476717896 0.210858652 -0.928897883 5 6 -0.062639411 0.005861440 -0.070779740 6 6 -0.006019203 0.008907722 -0.022314050 7 1 -0.001829808 -0.000104799 0.004517999 8 1 0.003397780 -0.005124391 -0.000170409 9 1 -0.001588049 0.006332492 0.009071992 10 1 -0.002408275 -0.003962671 0.011358729 11 1 -0.072253481 0.002448170 -0.024044676 12 35 2.743999804 -0.032462631 1.018156730 13 35 1.292091582 -2.504620202 -0.682692590 14 1 -0.028483728 0.070736098 0.023903762 15 1 -0.003039115 0.000162406 -0.005180410 16 1 0.008221825 0.003049462 0.000824784 17 1 -0.003352829 0.006122301 0.001348343 18 1 0.005887933 -0.000888061 0.005182870 ------------------------------------------------------------------- Cartesian Forces: Max 2.743999804 RMS 0.757207196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.926719364 RMS 0.397433869 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 --- 0.00673 0.00684 0.00783 0.02072 0.02138 Eigenvalues --- 0.03915 0.04191 0.04259 0.04668 0.04859 Eigenvalues --- 0.04913 0.05037 0.05603 0.05757 0.06308 Eigenvalues --- 0.06534 0.08095 0.08109 0.08139 0.08180 Eigenvalues --- 0.08245 0.08401 0.09356 0.10338 0.12098 Eigenvalues --- 0.13079 0.15282 0.17344 0.17470 0.22313 Eigenvalues --- 0.28621 0.28831 0.28934 0.30204 0.30266 Eigenvalues --- 0.30298 0.32770 0.32774 0.32778 0.32805 Eigenvalues --- 0.32814 0.32906 0.32927 0.32941 0.32949 Eigenvalues --- 0.32962 7.19611 7.31359 RFO step: Lambda=-1.89553797D+00 EMin= 6.72906282D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.03210929 RMS(Int)= 0.00075954 Iteration 2 RMS(Cart)= 0.00075364 RMS(Int)= 0.00003487 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00003486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87503 0.00714 0.00000 0.00200 0.00197 2.87700 R2 2.87383 0.00648 0.00000 0.00171 0.00166 2.87549 R3 2.09450 -0.00700 0.00000 -0.00203 -0.00203 2.09247 R4 2.09217 -0.00733 0.00000 -0.00212 -0.00212 2.09005 R5 2.87564 0.07270 0.00000 0.02128 0.02129 2.89693 R6 2.09380 -0.00015 0.00000 -0.00004 -0.00004 2.09376 R7 2.09118 -0.00624 0.00000 -0.00180 -0.00180 2.08937 R8 2.87365 0.20847 0.00000 0.06123 0.06128 2.93493 R9 2.09478 2.89949 0.00000 0.20529 0.20529 2.30007 R10 2.09155 0.02617 0.00000 0.00757 0.00757 2.09912 R11 2.87371 0.06686 0.00000 0.01966 0.01970 2.89340 R12 2.09395 0.02252 0.00000 0.00652 0.00652 2.10047 R13 2.09143 2.92672 0.00000 0.20458 0.20458 2.29600 R14 2.87554 0.01193 0.00000 0.00351 0.00350 2.87905 R15 2.09444 -0.00889 0.00000 -0.00257 -0.00257 2.09187 R16 2.09141 -0.00832 0.00000 -0.00241 -0.00241 2.08900 R17 2.09180 -0.00455 0.00000 -0.00132 -0.00132 2.09048 R18 2.09457 -0.00598 0.00000 -0.00173 -0.00173 2.09284 A1 1.94607 0.00288 0.00000 0.00033 0.00023 1.94630 A2 1.91451 -0.00513 0.00000 -0.00133 -0.00131 1.91320 A3 1.91980 0.00217 0.00000 0.00073 0.00077 1.92058 A4 1.91501 0.00859 0.00000 0.00289 0.00293 1.91794 A5 1.91938 -0.00901 0.00000 -0.00265 -0.00263 1.91675 A6 1.84648 0.00037 0.00000 0.00002 0.00001 1.84649 A7 1.93075 0.01107 0.00000 0.00340 0.00335 1.93410 A8 1.91837 -0.01116 0.00000 -0.00350 -0.00349 1.91488 A9 1.92248 0.00365 0.00000 0.00118 0.00120 1.92368 A10 1.91812 0.01222 0.00000 0.00393 0.00396 1.92208 A11 1.92386 -0.01898 0.00000 -0.00600 -0.00599 1.91787 A12 1.84865 0.00273 0.00000 0.00083 0.00083 1.84947 A13 1.94010 -0.03147 0.00000 -0.00943 -0.00938 1.93072 A14 1.91640 0.00416 0.00000 0.00153 0.00153 1.91792 A15 1.91985 -0.00500 0.00000 -0.00223 -0.00237 1.91749 A16 1.91725 0.05148 0.00000 0.01624 0.01624 1.93349 A17 1.92033 -0.02479 0.00000 -0.00831 -0.00840 1.91193 A18 1.84774 0.00791 0.00000 0.00290 0.00295 1.85069 A19 1.93184 -0.04754 0.00000 -0.01437 -0.01433 1.91751 A20 1.92007 -0.00991 0.00000 -0.00361 -0.00373 1.91634 A21 1.92143 0.04505 0.00000 0.01418 0.01417 1.93560 A22 1.91876 -0.00915 0.00000 -0.00349 -0.00363 1.91513 A23 1.92225 0.02073 0.00000 0.00656 0.00660 1.92885 A24 1.84779 0.00344 0.00000 0.00154 0.00156 1.84935 A25 1.93467 0.02344 0.00000 0.00740 0.00741 1.94208 A26 1.91776 -0.01184 0.00000 -0.00385 -0.00387 1.91389 A27 1.92282 -0.01167 0.00000 -0.00364 -0.00363 1.91919 A28 1.91767 0.00448 0.00000 0.00160 0.00162 1.91929 A29 1.92184 -0.01075 0.00000 -0.00347 -0.00349 1.91836 A30 1.84719 0.00525 0.00000 0.00161 0.00160 1.84880 A31 1.93931 0.03222 0.00000 0.00958 0.00956 1.94887 A32 1.92026 -0.00985 0.00000 -0.00273 -0.00273 1.91752 A33 1.91618 -0.01038 0.00000 -0.00326 -0.00325 1.91293 A34 1.92112 -0.00280 0.00000 -0.00071 -0.00070 1.92042 A35 1.91739 -0.01616 0.00000 -0.00487 -0.00487 1.91252 A36 1.84745 0.00529 0.00000 0.00149 0.00148 1.84893 D1 -0.96619 -0.02324 0.00000 -0.00755 -0.00756 -0.97375 D2 1.15517 -0.00807 0.00000 -0.00270 -0.00271 1.15245 D3 -3.09751 -0.00918 0.00000 -0.00306 -0.00306 -3.10057 D4 1.15877 -0.01399 0.00000 -0.00459 -0.00460 1.15417 D5 -3.00306 0.00119 0.00000 0.00026 0.00024 -3.00282 D6 -0.97255 0.00008 0.00000 -0.00010 -0.00010 -0.97266 D7 -3.10035 -0.01526 0.00000 -0.00491 -0.00491 -3.10525 D8 -0.97899 -0.00009 0.00000 -0.00006 -0.00006 -0.97905 D9 1.05152 -0.00120 0.00000 -0.00042 -0.00041 1.05111 D10 0.96724 -0.00909 0.00000 -0.00283 -0.00286 0.96438 D11 3.09934 0.00231 0.00000 0.00084 0.00083 3.10017 D12 -1.15737 -0.00303 0.00000 -0.00083 -0.00084 -1.15821 D13 -1.15743 -0.01040 0.00000 -0.00336 -0.00337 -1.16079 D14 0.97467 0.00100 0.00000 0.00032 0.00033 0.97499 D15 3.00115 -0.00434 0.00000 -0.00135 -0.00134 2.99980 D16 3.10164 -0.01064 0.00000 -0.00353 -0.00355 3.09809 D17 -1.04945 0.00076 0.00000 0.00015 0.00014 -1.04931 D18 0.97703 -0.00458 0.00000 -0.00153 -0.00153 0.97550 D19 0.98042 0.03288 0.00000 0.01072 0.01071 0.99114 D20 -1.14468 -0.01398 0.00000 -0.00455 -0.00455 -1.14923 D21 3.11178 -0.02309 0.00000 -0.00767 -0.00764 3.10414 D22 -1.14108 0.03149 0.00000 0.01025 0.01024 -1.13084 D23 3.01700 -0.01537 0.00000 -0.00501 -0.00502 3.01198 D24 0.99028 -0.02448 0.00000 -0.00813 -0.00811 0.98217 D25 3.11094 0.03209 0.00000 0.01044 0.01043 3.12137 D26 0.98584 -0.01477 0.00000 -0.00482 -0.00484 0.98100 D27 -1.04089 -0.02388 0.00000 -0.00794 -0.00793 -1.04882 D28 -0.99501 0.00454 0.00000 0.00130 0.00131 -0.99370 D29 1.12900 -0.04501 0.00000 -0.01500 -0.01493 1.11407 D30 -3.12434 -0.02021 0.00000 -0.00693 -0.00687 -3.13121 D31 1.12960 0.02382 0.00000 0.00800 0.00797 1.13757 D32 -3.02958 -0.02574 0.00000 -0.00831 -0.00827 -3.03785 D33 -0.99973 -0.00093 0.00000 -0.00023 -0.00021 -0.99994 D34 -3.12609 0.04904 0.00000 0.01617 0.01609 -3.11000 D35 -1.00208 -0.00051 0.00000 -0.00014 -0.00015 -1.00223 D36 1.02777 0.02429 0.00000 0.00794 0.00791 1.03568 D37 0.98807 -0.01739 0.00000 -0.00556 -0.00549 0.98258 D38 -1.13489 -0.03055 0.00000 -0.00987 -0.00982 -1.14471 D39 3.11971 -0.02315 0.00000 -0.00744 -0.00740 3.11231 D40 -1.13671 0.03255 0.00000 0.01080 0.01079 -1.12592 D41 3.02352 0.01939 0.00000 0.00648 0.00646 3.02998 D42 0.99493 0.02679 0.00000 0.00891 0.00888 1.00381 D43 3.11692 0.02161 0.00000 0.00714 0.00717 3.12408 D44 0.99396 0.00845 0.00000 0.00282 0.00284 0.99679 D45 -1.03463 0.01585 0.00000 0.00525 0.00526 -1.02937 D46 -0.97476 0.00091 0.00000 0.00056 0.00057 -0.97419 D47 -3.10635 -0.00641 0.00000 -0.00195 -0.00196 -3.10831 D48 1.14915 -0.00175 0.00000 -0.00050 -0.00051 1.14864 D49 1.14826 0.00449 0.00000 0.00167 0.00170 1.14996 D50 -0.98333 -0.00283 0.00000 -0.00083 -0.00083 -0.98416 D51 -3.01102 0.00183 0.00000 0.00062 0.00062 -3.01040 D52 -3.10697 0.00722 0.00000 0.00254 0.00257 -3.10440 D53 1.04462 -0.00010 0.00000 0.00004 0.00004 1.04466 D54 -0.98306 0.00456 0.00000 0.00149 0.00148 -0.98158 Item Value Threshold Converged? Maximum Force 2.926719 0.000450 NO RMS Force 0.397434 0.000300 NO Maximum Displacement 0.207138 0.001800 NO RMS Displacement 0.032781 0.001200 NO Predicted change in Energy=-9.146327D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010517 -0.000672 -0.004329 2 6 0 -0.015334 0.003823 1.518098 3 6 0 1.415794 -0.008340 2.067439 4 6 0 2.223431 1.198480 1.516603 5 6 0 2.219476 1.171948 -0.014285 6 6 0 0.798336 1.160687 -0.563252 7 1 0 0.819270 1.106981 -1.667985 8 1 0 0.296892 2.116359 -0.314728 9 1 0 2.770238 0.281123 -0.372711 10 1 0 2.768401 2.046845 -0.408316 11 1 0 1.772979 2.148739 1.876569 12 35 0 3.362313 1.187287 1.939723 13 35 0 1.960114 -1.058803 1.781637 14 1 0 1.394465 0.034225 3.177223 15 1 0 -0.557935 0.896412 1.887506 16 1 0 -0.572612 -0.870966 1.901041 17 1 0 0.403545 -0.959567 -0.371965 18 1 0 -1.047254 0.045938 -0.386768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522441 0.000000 3 C 2.515282 1.532987 0.000000 4 C 2.956641 2.537572 1.553097 0.000000 5 C 2.519526 2.950778 2.524393 1.531123 0.000000 6 C 1.521642 2.516428 2.944217 2.521532 1.523526 7 H 2.164069 3.473420 3.943751 3.481615 2.167838 8 H 2.161635 2.814168 3.382455 2.812086 2.162986 9 H 2.819169 3.378085 2.805822 2.170265 1.106968 10 H 3.475330 3.954009 3.490371 2.173023 1.105451 11 H 3.367284 2.815533 2.194767 1.111519 2.174582 12 Br 4.070205 3.603727 2.287962 1.214993 2.263726 13 Br 2.862290 2.258544 1.217144 2.287992 2.875562 14 H 3.478141 2.177419 1.110805 2.190966 3.487231 15 H 2.164131 1.107968 2.178660 2.822199 3.377387 16 H 2.168824 1.105649 2.173838 3.499750 3.954457 17 H 1.107286 2.162387 2.807164 3.396445 2.822923 18 H 1.106008 2.166829 3.477453 3.955825 3.475366 6 7 8 9 10 6 C 0.000000 7 H 1.106236 0.000000 8 H 1.107483 1.767209 0.000000 9 H 2.167565 2.483154 3.080405 0.000000 10 H 2.165741 2.503841 2.474257 1.766082 0.000000 11 H 2.806938 3.815584 2.642283 3.088977 2.494382 12 Br 3.583234 4.414643 3.916953 2.553240 2.569991 13 Br 3.431380 4.229899 4.152434 2.663253 3.885135 14 H 3.951638 4.995768 4.211136 3.815199 4.335254 15 H 2.813454 3.818710 2.658727 4.069876 4.202238 16 H 3.475608 4.311329 3.819657 4.203796 5.000911 17 H 2.165162 2.474493 3.078306 2.672180 3.825229 18 H 2.163334 2.500248 2.469526 3.824755 4.308516 11 12 13 14 15 11 H 0.000000 12 Br 1.858591 0.000000 13 Br 3.214399 2.652560 0.000000 14 H 2.511204 2.594877 1.860734 0.000000 15 H 2.646055 3.931371 3.189772 2.493712 0.000000 16 H 3.823744 4.440893 2.542487 2.513444 1.767490 17 H 4.073428 4.325181 2.659090 3.816580 3.078036 18 H 4.183082 5.114637 3.868681 4.320203 2.476905 16 17 18 16 H 0.000000 17 H 2.475337 0.000000 18 H 2.509994 1.765241 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 -2.330044 0.862286 -0.037093 2 6 0 -1.778313 -0.074992 1.028239 3 6 0 -0.380242 -0.573135 0.644440 4 6 0 0.582371 0.623485 0.412954 5 6 0 0.011348 1.549741 -0.664229 6 6 0 -1.387587 2.028365 -0.296765 7 1 0 -1.793521 2.667377 -1.103387 8 1 0 -1.335315 2.671422 0.603381 9 1 0 -0.013444 1.020014 -1.635905 10 1 0 0.680384 2.417774 -0.808910 11 1 0 0.715889 1.188116 1.361026 12 35 0 1.689229 0.234570 0.097017 13 35 0 -0.448062 -1.271456 -0.350140 14 1 0 0.022728 -1.223908 1.449423 15 1 0 -1.741958 0.448469 2.004077 16 1 0 -2.458362 -0.935216 1.169688 17 1 0 -2.500407 0.299461 -0.975329 18 1 0 -3.322024 1.243005 0.269960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6717065 1.1047059 0.7690368 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 1174.3960435869 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= 6.33D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379079/Gau-6696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 0.014895 -0.003090 0.018741 Ang= 2.77 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) = -5376.70084620 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 -0.009681732 -0.008295420 -0.010652749 2 6 -0.054122763 0.044473294 0.010422264 3 6 -0.792749682 1.343177072 0.391275233 4 6 -1.521477115 0.109305044 -0.563340941 5 6 -0.045197725 0.004175044 -0.047771608 6 6 -0.004565472 0.007955777 -0.018433446 7 1 -0.001185270 0.000279723 0.004423147 8 1 0.002722074 -0.004343683 -0.000241266 9 1 -0.001432420 0.005243857 0.007205882 10 1 -0.001428206 -0.003703382 0.009134133 11 1 -0.052057542 -0.004779039 -0.020543253 12 35 1.700305474 0.003098993 0.631853663 13 35 0.793012573 -1.557199793 -0.405817088 14 1 -0.020659638 0.053592376 0.010694417 15 1 -0.000470817 -0.000881008 -0.004142000 16 1 0.006634191 0.002912831 0.000101017 17 1 -0.002708837 0.005807654 0.001285497 18 1 0.005062906 -0.000819341 0.004547097 ------------------------------------------------------------------- Cartesian Forces: Max 1.700305474 RMS 0.466579277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.813811682 RMS 0.246140993 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= -9.70D-01 DEPred=-9.15D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0984D-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)= 0.04134649 RMS(Int)= 0.02847138 Iteration 2 RMS(Cart)= 0.02571937 RMS(Int)= 0.00127244 Iteration 3 RMS(Cart)= 0.00119393 RMS(Int)= 0.00020755 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00020755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87700 0.00616 0.00394 0.00000 0.00373 2.88073 R2 2.87549 0.00511 0.00332 0.00000 0.00303 2.87852 R3 2.09247 -0.00648 -0.00406 0.00000 -0.00406 2.08841 R4 2.09005 -0.00635 -0.00424 0.00000 -0.00424 2.08581 R5 2.89693 0.04997 0.04257 0.00000 0.04259 2.93952 R6 2.09376 -0.00186 -0.00009 0.00000 -0.00009 2.09367 R7 2.08937 -0.00561 -0.00361 0.00000 -0.00361 2.08577 R8 2.93493 0.12451 0.12256 0.00000 0.12284 3.05777 R9 2.30007 1.79390 0.41058 0.00000 0.41058 2.71065 R10 2.09912 0.01313 0.01514 0.00000 0.01514 2.11426 R11 2.89340 0.04435 0.03939 0.00000 0.03959 2.93299 R12 2.10047 0.01035 0.01304 0.00000 0.01304 2.11351 R13 2.29600 1.81381 0.40915 0.00000 0.40915 2.70516 R14 2.87905 0.00944 0.00701 0.00000 0.00697 2.88602 R15 2.09187 -0.00727 -0.00515 0.00000 -0.00515 2.08672 R16 2.08900 -0.00690 -0.00481 0.00000 -0.00481 2.08419 R17 2.09048 -0.00446 -0.00263 0.00000 -0.00263 2.08785 R18 2.09284 -0.00502 -0.00346 0.00000 -0.00346 2.08938 A1 1.94630 -0.00061 0.00046 0.00000 -0.00010 1.94620 A2 1.91320 -0.00263 -0.00262 0.00000 -0.00251 1.91069 A3 1.92058 0.00196 0.00154 0.00000 0.00177 1.92234 A4 1.91794 0.00617 0.00586 0.00000 0.00606 1.92400 A5 1.91675 -0.00477 -0.00526 0.00000 -0.00512 1.91163 A6 1.84649 -0.00007 0.00002 0.00000 -0.00006 1.84643 A7 1.93410 0.00777 0.00670 0.00000 0.00638 1.94048 A8 1.91488 -0.00750 -0.00698 0.00000 -0.00693 1.90795 A9 1.92368 0.00241 0.00241 0.00000 0.00252 1.92620 A10 1.92208 0.00766 0.00792 0.00000 0.00807 1.93015 A11 1.91787 -0.01286 -0.01198 0.00000 -0.01190 1.90597 A12 1.84947 0.00222 0.00165 0.00000 0.00164 1.85111 A13 1.93072 -0.01996 -0.01876 0.00000 -0.01849 1.91223 A14 1.91792 0.00816 0.00306 0.00000 0.00301 1.92094 A15 1.91749 -0.00572 -0.00473 0.00000 -0.00552 1.91196 A16 1.93349 0.02984 0.03248 0.00000 0.03247 1.96596 A17 1.91193 -0.01910 -0.01681 0.00000 -0.01739 1.89453 A18 1.85069 0.00774 0.00590 0.00000 0.00618 1.85687 A19 1.91751 -0.02945 -0.02867 0.00000 -0.02842 1.88908 A20 1.91634 -0.00812 -0.00746 0.00000 -0.00817 1.90816 A21 1.93560 0.02544 0.02834 0.00000 0.02827 1.96387 A22 1.91513 -0.01001 -0.00726 0.00000 -0.00810 1.90703 A23 1.92885 0.01778 0.01320 0.00000 0.01343 1.94229 A24 1.84935 0.00536 0.00312 0.00000 0.00327 1.85263 A25 1.94208 0.01598 0.01482 0.00000 0.01489 1.95697 A26 1.91389 -0.00889 -0.00775 0.00000 -0.00791 1.90598 A27 1.91919 -0.00834 -0.00726 0.00000 -0.00721 1.91198 A28 1.91929 0.00406 0.00325 0.00000 0.00337 1.92267 A29 1.91836 -0.00713 -0.00697 0.00000 -0.00705 1.91131 A30 1.84880 0.00356 0.00321 0.00000 0.00317 1.85197 A31 1.94887 0.01983 0.01913 0.00000 0.01903 1.96790 A32 1.91752 -0.00554 -0.00546 0.00000 -0.00546 1.91207 A33 1.91293 -0.00683 -0.00650 0.00000 -0.00645 1.90648 A34 1.92042 -0.00122 -0.00140 0.00000 -0.00133 1.91909 A35 1.91252 -0.01051 -0.00973 0.00000 -0.00971 1.90281 A36 1.84893 0.00321 0.00296 0.00000 0.00289 1.85182 D1 -0.97375 -0.01509 -0.01512 0.00000 -0.01515 -0.98890 D2 1.15245 -0.00538 -0.00543 0.00000 -0.00548 1.14698 D3 -3.10057 -0.00569 -0.00612 0.00000 -0.00611 -3.10668 D4 1.15417 -0.00950 -0.00920 0.00000 -0.00928 1.14489 D5 -3.00282 0.00021 0.00048 0.00000 0.00039 -3.00243 D6 -0.97266 -0.00010 -0.00020 0.00000 -0.00024 -0.97290 D7 -3.10525 -0.00998 -0.00981 0.00000 -0.00980 -3.11505 D8 -0.97905 -0.00027 -0.00012 0.00000 -0.00013 -0.97918 D9 1.05111 -0.00058 -0.00081 0.00000 -0.00076 1.05035 D10 0.96438 -0.00673 -0.00572 0.00000 -0.00586 0.95852 D11 3.10017 0.00132 0.00166 0.00000 0.00159 3.10176 D12 -1.15821 -0.00191 -0.00167 0.00000 -0.00170 -1.15990 D13 -1.16079 -0.00724 -0.00673 0.00000 -0.00679 -1.16758 D14 0.97499 0.00081 0.00065 0.00000 0.00067 0.97566 D15 2.99980 -0.00242 -0.00269 0.00000 -0.00262 2.99718 D16 3.09809 -0.00796 -0.00710 0.00000 -0.00723 3.09085 D17 -1.04931 0.00009 0.00028 0.00000 0.00022 -1.04909 D18 0.97550 -0.00314 -0.00306 0.00000 -0.00307 0.97243 D19 0.99114 0.02253 0.02143 0.00000 0.02140 1.01254 D20 -1.14923 -0.00726 -0.00910 0.00000 -0.00910 -1.15833 D21 3.10414 -0.01805 -0.01528 0.00000 -0.01511 3.08903 D22 -1.13084 0.02167 0.02048 0.00000 0.02040 -1.11044 D23 3.01198 -0.00812 -0.01004 0.00000 -0.01010 3.00188 D24 0.98217 -0.01891 -0.01622 0.00000 -0.01611 0.96605 D25 3.12137 0.02206 0.02085 0.00000 0.02075 -3.14107 D26 0.98100 -0.00773 -0.00968 0.00000 -0.00975 0.97125 D27 -1.04882 -0.01853 -0.01586 0.00000 -0.01576 -1.06458 D28 -0.99370 0.00304 0.00262 0.00000 0.00266 -0.99104 D29 1.11407 -0.03318 -0.02986 0.00000 -0.02943 1.08464 D30 -3.13121 -0.01640 -0.01375 0.00000 -0.01345 3.13852 D31 1.13757 0.02009 0.01594 0.00000 0.01579 1.15336 D32 -3.03785 -0.01613 -0.01653 0.00000 -0.01630 -3.05414 D33 -0.99994 0.00065 -0.00043 0.00000 -0.00032 -1.00026 D34 -3.11000 0.03555 0.03219 0.00000 0.03173 -3.07826 D35 -1.00223 -0.00067 -0.00029 0.00000 -0.00035 -1.00258 D36 1.03568 0.01611 0.01582 0.00000 0.01563 1.05130 D37 0.98258 -0.01051 -0.01099 0.00000 -0.01060 0.97198 D38 -1.14471 -0.02017 -0.01964 0.00000 -0.01933 -1.16404 D39 3.11231 -0.01452 -0.01480 0.00000 -0.01454 3.09777 D40 -1.12592 0.02454 0.02157 0.00000 0.02150 -1.10442 D41 3.02998 0.01487 0.01292 0.00000 0.01277 3.04274 D42 1.00381 0.02052 0.01776 0.00000 0.01755 1.02137 D43 3.12408 0.01353 0.01433 0.00000 0.01450 3.13858 D44 0.99679 0.00387 0.00568 0.00000 0.00577 1.00256 D45 -1.02937 0.00952 0.01052 0.00000 0.01055 -1.01881 D46 -0.97419 0.00132 0.00114 0.00000 0.00122 -0.97296 D47 -3.10831 -0.00429 -0.00392 0.00000 -0.00397 -3.11228 D48 1.14864 -0.00138 -0.00102 0.00000 -0.00110 1.14754 D49 1.14996 0.00352 0.00341 0.00000 0.00358 1.15355 D50 -0.98416 -0.00209 -0.00165 0.00000 -0.00161 -0.98577 D51 -3.01040 0.00082 0.00124 0.00000 0.00126 -3.00914 D52 -3.10440 0.00605 0.00513 0.00000 0.00527 -3.09914 D53 1.04466 0.00044 0.00007 0.00000 0.00008 1.04473 D54 -0.98158 0.00335 0.00297 0.00000 0.00295 -0.97863 Item Value Threshold Converged? Maximum Force 1.813812 0.000450 NO RMS Force 0.246141 0.000300 NO Maximum Displacement 0.420925 0.001800 NO RMS Displacement 0.065991 0.001200 NO Predicted change in Energy=-5.838123D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031508 -0.001982 -0.013247 2 6 0 -0.045282 0.011374 1.511048 3 6 0 1.399398 -0.025869 2.086524 4 6 0 2.238779 1.238704 1.525673 5 6 0 2.211192 1.190587 -0.025408 6 6 0 0.786580 1.153867 -0.574516 7 1 0 0.809050 1.089787 -1.677270 8 1 0 0.282561 2.107860 -0.333006 9 1 0 2.775363 0.306678 -0.371489 10 1 0 2.739873 2.069287 -0.431340 11 1 0 1.757607 2.186308 1.874075 12 35 0 3.581584 1.268607 2.020841 13 35 0 2.020023 -1.281547 1.777260 14 1 0 1.359555 0.040197 3.202680 15 1 0 -0.582462 0.913466 1.864821 16 1 0 -0.612459 -0.852994 1.897596 17 1 0 0.374430 -0.966122 -0.369594 18 1 0 -1.062683 0.052292 -0.403149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524416 0.000000 3 C 2.541083 1.555526 0.000000 4 C 3.010278 2.592969 1.618103 0.000000 5 C 2.540093 2.973704 2.568858 1.552072 0.000000 6 C 1.523245 2.519298 2.974636 2.554775 1.527216 7 H 2.160432 3.472496 3.969804 3.510718 2.169057 8 H 2.156924 2.811276 3.413832 2.834944 2.157690 9 H 2.846424 3.403996 2.836493 2.180784 1.104244 10 H 3.485041 3.970513 3.539236 2.184231 1.102905 11 H 3.398754 2.848252 2.251038 1.118420 2.192085 12 Br 4.336628 3.872297 2.538093 1.431507 2.463980 13 Br 3.008651 2.451122 1.434416 2.542207 3.065551 14 H 3.504143 2.199095 1.118819 2.240939 3.531181 15 H 2.160726 1.107921 2.204376 2.860105 3.384415 16 H 2.170956 1.103740 2.183438 3.555712 3.980851 17 H 1.105140 2.160664 2.822615 3.453852 2.853691 18 H 1.103762 2.168162 3.502346 4.003445 3.486640 6 7 8 9 10 6 C 0.000000 7 H 1.104842 0.000000 8 H 1.105652 1.766553 0.000000 9 H 2.171222 2.486907 3.075679 0.000000 10 H 2.161908 2.497967 2.459581 1.763983 0.000000 11 H 2.829209 3.835905 2.655771 3.100225 2.508681 12 Br 3.815900 4.625467 4.138658 2.701582 2.713440 13 Br 3.603259 4.361589 4.354318 2.776710 4.077278 14 H 3.979419 5.021813 4.235118 3.853597 4.385042 15 H 2.807568 3.809699 2.646750 4.079738 4.200737 16 H 3.477951 4.309844 3.813569 4.239213 5.020140 17 H 2.169381 2.475009 3.075572 2.717444 3.848746 18 H 2.159307 2.490615 2.457633 3.846597 4.304474 11 12 13 14 15 11 H 0.000000 12 Br 2.047098 0.000000 13 Br 3.479117 3.000182 0.000000 14 H 2.555275 2.800562 2.053058 0.000000 15 H 2.663857 4.182075 3.405684 2.514736 0.000000 16 H 3.854235 4.701742 2.669850 2.527820 1.767019 17 H 4.109141 4.581925 2.723317 3.839830 3.072638 18 H 4.206400 5.378138 4.004546 4.343891 2.473039 16 17 18 16 H 0.000000 17 H 2.475258 0.000000 18 H 2.513101 1.761699 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 -2.340183 1.085708 -0.036832 2 6 0 -1.841689 0.204252 1.102634 3 6 0 -0.478609 -0.455794 0.747652 4 6 0 0.610072 0.694280 0.415446 5 6 0 0.052641 1.572604 -0.736399 6 6 0 -1.319267 2.155132 -0.403356 7 1 0 -1.694671 2.747634 -1.256990 8 1 0 -1.215174 2.863339 0.439302 9 1 0 -0.004169 0.968505 -1.659000 10 1 0 0.758809 2.392335 -0.950333 11 1 0 0.765363 1.330103 1.322352 12 35 0 1.893627 0.154666 0.083006 13 35 0 -0.648013 -1.384341 -0.332464 14 1 0 -0.112173 -1.051083 1.621215 15 1 0 -1.751727 0.812612 2.024206 16 1 0 -2.579371 -0.585058 1.328591 17 1 0 -2.567693 0.456851 -0.916668 18 1 0 -3.293465 1.566293 0.243495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4727631 0.9326441 0.6559393 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 1080.4953483752 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= 6.82D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379079/Gau-6696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998929 0.027307 -0.006214 0.036836 Ang= 5.30 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) = -5377.66114404 A.U. after 15 cycles NFock= 15 Conv=0.41D-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 -0.006947365 -0.007028883 -0.007141630 2 6 -0.022221294 0.023017348 0.010885590 3 6 -0.277869544 0.500456411 0.133646816 4 6 -0.558706067 0.017389543 -0.199400306 5 6 -0.019884998 0.002574456 -0.015678132 6 6 -0.002768137 0.006413235 -0.011728567 7 1 0.000094515 0.000918288 0.004063886 8 1 0.001523256 -0.002950443 -0.000504463 9 1 -0.001279186 0.003233764 0.004583514 10 1 -0.000068130 -0.002841765 0.005663370 11 1 -0.024527620 -0.014408433 -0.013893839 12 35 0.623468484 0.014488302 0.232651078 13 35 0.289145665 -0.573775413 -0.137632849 14 1 -0.009647584 0.028073739 -0.007371943 15 1 0.003369897 -0.002227863 -0.001930160 16 1 0.004339905 0.002554278 -0.000608361 17 1 -0.001414709 0.004784852 0.000856681 18 1 0.003392913 -0.000671416 0.003539316 ------------------------------------------------------------------- Cartesian Forces: Max 0.623468484 RMS 0.170881218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.665614687 RMS 0.090209059 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 1.68144. Iteration 1 RMS(Cart)= 0.05586393 RMS(Int)= 0.06627381 Iteration 2 RMS(Cart)= 0.02611132 RMS(Int)= 0.03904563 Iteration 3 RMS(Cart)= 0.02573474 RMS(Int)= 0.01184120 Iteration 4 RMS(Cart)= 0.01118426 RMS(Int)= 0.00061390 Iteration 5 RMS(Cart)= 0.00001711 RMS(Int)= 0.00061373 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88073 0.00474 0.00627 0.00000 0.00570 2.88643 R2 2.87852 0.00365 0.00510 0.00000 0.00427 2.88279 R3 2.08841 -0.00497 -0.00682 0.00000 -0.00682 2.08159 R4 2.08581 -0.00445 -0.00714 0.00000 -0.00714 2.07867 R5 2.93952 0.01546 0.07162 0.00000 0.07163 3.01115 R6 2.09367 -0.00406 -0.00015 0.00000 -0.00015 2.09352 R7 2.08577 -0.00445 -0.00607 0.00000 -0.00607 2.07970 R8 3.05777 0.02303 0.20655 0.00000 0.20737 3.26514 R9 2.71065 0.65706 0.69037 0.00000 0.69037 3.40102 R10 2.11426 -0.00535 0.02546 0.00000 0.02546 2.13973 R11 2.93299 0.01186 0.06656 0.00000 0.06709 3.00008 R12 2.11351 -0.00598 0.02193 0.00000 0.02193 2.13544 R13 2.70516 0.66561 0.68796 0.00000 0.68796 3.39312 R14 2.88602 0.00510 0.01172 0.00000 0.01163 2.89765 R15 2.08672 -0.00468 -0.00865 0.00000 -0.00865 2.07807 R16 2.08419 -0.00438 -0.00809 0.00000 -0.00809 2.07610 R17 2.08785 -0.00411 -0.00443 0.00000 -0.00443 2.08342 R18 2.08938 -0.00335 -0.00582 0.00000 -0.00582 2.08356 A1 1.94620 -0.00382 -0.00017 0.00000 -0.00180 1.94440 A2 1.91069 0.00035 -0.00423 0.00000 -0.00390 1.90679 A3 1.92234 0.00122 0.00297 0.00000 0.00357 1.92591 A4 1.92400 0.00288 0.01019 0.00000 0.01076 1.93476 A5 1.91163 0.00001 -0.00861 0.00000 -0.00817 1.90346 A6 1.84643 -0.00041 -0.00010 0.00000 -0.00031 1.84612 A7 1.94048 0.00376 0.01073 0.00000 0.00978 1.95026 A8 1.90795 -0.00244 -0.01165 0.00000 -0.01150 1.89645 A9 1.92620 0.00101 0.00424 0.00000 0.00455 1.93076 A10 1.93015 0.00135 0.01357 0.00000 0.01397 1.94412 A11 1.90597 -0.00532 -0.02000 0.00000 -0.01972 1.88625 A12 1.85111 0.00153 0.00275 0.00000 0.00271 1.85382 A13 1.91223 -0.00620 -0.03110 0.00000 -0.03035 1.88188 A14 1.92094 0.01133 0.00507 0.00000 0.00485 1.92579 A15 1.91196 -0.00532 -0.00929 0.00000 -0.01160 1.90036 A16 1.96596 0.00356 0.05460 0.00000 0.05456 2.02052 A17 1.89453 -0.00979 -0.02925 0.00000 -0.03094 1.86359 A18 1.85687 0.00617 0.01039 0.00000 0.01123 1.86810 A19 1.88908 -0.00566 -0.04779 0.00000 -0.04702 1.84206 A20 1.90816 -0.00663 -0.01374 0.00000 -0.01585 1.89231 A21 1.96387 0.00254 0.04753 0.00000 0.04721 2.01108 A22 1.90703 -0.00846 -0.01362 0.00000 -0.01610 1.89093 A23 1.94229 0.01035 0.02259 0.00000 0.02316 1.96545 A24 1.85263 0.00740 0.00551 0.00000 0.00603 1.85866 A25 1.95697 0.00513 0.02504 0.00000 0.02521 1.98217 A26 1.90598 -0.00452 -0.01329 0.00000 -0.01377 1.89222 A27 1.91198 -0.00345 -0.01213 0.00000 -0.01198 1.90000 A28 1.92267 0.00347 0.00567 0.00000 0.00604 1.92871 A29 1.91131 -0.00218 -0.01185 0.00000 -0.01205 1.89926 A30 1.85197 0.00129 0.00534 0.00000 0.00522 1.85719 A31 1.96790 0.00451 0.03200 0.00000 0.03168 1.99958 A32 1.91207 0.00003 -0.00918 0.00000 -0.00915 1.90291 A33 1.90648 -0.00247 -0.01085 0.00000 -0.01069 1.89579 A34 1.91909 0.00019 -0.00224 0.00000 -0.00208 1.91701 A35 1.90281 -0.00317 -0.01633 0.00000 -0.01622 1.88659 A36 1.85182 0.00063 0.00485 0.00000 0.00464 1.85646 D1 -0.98890 -0.00513 -0.02547 0.00000 -0.02553 -1.01443 D2 1.14698 -0.00262 -0.00921 0.00000 -0.00933 1.13764 D3 -3.10668 -0.00161 -0.01027 0.00000 -0.01021 -3.11689 D4 1.14489 -0.00380 -0.01561 0.00000 -0.01581 1.12908 D5 -3.00243 -0.00128 0.00066 0.00000 0.00039 -3.00204 D6 -0.97290 -0.00028 -0.00040 0.00000 -0.00049 -0.97338 D7 -3.11505 -0.00340 -0.01648 0.00000 -0.01641 -3.13146 D8 -0.97918 -0.00088 -0.00021 0.00000 -0.00021 -0.97939 D9 1.05035 0.00012 -0.00127 0.00000 -0.00109 1.04926 D10 0.95852 -0.00321 -0.00986 0.00000 -0.01025 0.94827 D11 3.10176 0.00018 0.00268 0.00000 0.00248 3.10424 D12 -1.15990 -0.00044 -0.00285 0.00000 -0.00291 -1.16282 D13 -1.16758 -0.00305 -0.01141 0.00000 -0.01154 -1.17912 D14 0.97566 0.00034 0.00113 0.00000 0.00119 0.97686 D15 2.99718 -0.00029 -0.00441 0.00000 -0.00420 2.99298 D16 3.09085 -0.00421 -0.01216 0.00000 -0.01252 3.07833 D17 -1.04909 -0.00082 0.00037 0.00000 0.00022 -1.04887 D18 0.97243 -0.00145 -0.00516 0.00000 -0.00518 0.96725 D19 1.01254 0.00841 0.03599 0.00000 0.03588 1.04842 D20 -1.15833 0.00045 -0.01530 0.00000 -0.01530 -1.17363 D21 3.08903 -0.01049 -0.02541 0.00000 -0.02488 3.06415 D22 -1.11044 0.00803 0.03430 0.00000 0.03403 -1.07640 D23 3.00188 0.00007 -0.01698 0.00000 -0.01715 2.98473 D24 0.96605 -0.01087 -0.02710 0.00000 -0.02672 0.93933 D25 -3.14107 0.00854 0.03489 0.00000 0.03457 -3.10650 D26 0.97125 0.00058 -0.01640 0.00000 -0.01661 0.95464 D27 -1.06458 -0.01036 -0.02651 0.00000 -0.02619 -1.09077 D28 -0.99104 0.00075 0.00447 0.00000 0.00457 -0.98647 D29 1.08464 -0.01651 -0.04948 0.00000 -0.04815 1.03649 D30 3.13852 -0.01007 -0.02261 0.00000 -0.02178 3.11675 D31 1.15336 0.01329 0.02655 0.00000 0.02611 1.17946 D32 -3.05414 -0.00397 -0.02740 0.00000 -0.02662 -3.08076 D33 -1.00026 0.00246 -0.00054 0.00000 -0.00024 -1.00051 D34 -3.07826 0.01672 0.05336 0.00000 0.05200 -3.02626 D35 -1.00258 -0.00054 -0.00059 0.00000 -0.00072 -1.00330 D36 1.05130 0.00590 0.02627 0.00000 0.02566 1.07696 D37 0.97198 -0.00252 -0.01782 0.00000 -0.01665 0.95533 D38 -1.16404 -0.00719 -0.03250 0.00000 -0.03152 -1.19555 D39 3.09777 -0.00426 -0.02445 0.00000 -0.02365 3.07412 D40 -1.10442 0.01357 0.03615 0.00000 0.03585 -1.06857 D41 3.04274 0.00890 0.02147 0.00000 0.02098 3.06373 D42 1.02137 0.01183 0.02952 0.00000 0.02885 1.05021 D43 3.13858 0.00361 0.02438 0.00000 0.02488 -3.11972 D44 1.00256 -0.00106 0.00970 0.00000 0.01001 1.01258 D45 -1.01881 0.00187 0.01775 0.00000 0.01788 -1.00094 D46 -0.97296 0.00178 0.00206 0.00000 0.00228 -0.97068 D47 -3.11228 -0.00155 -0.00667 0.00000 -0.00682 -3.11909 D48 1.14754 -0.00060 -0.00185 0.00000 -0.00208 1.14546 D49 1.15355 0.00196 0.00602 0.00000 0.00654 1.16009 D50 -0.98577 -0.00137 -0.00270 0.00000 -0.00256 -0.98833 D51 -3.00914 -0.00042 0.00212 0.00000 0.00218 -3.00696 D52 -3.09914 0.00425 0.00886 0.00000 0.00925 -3.08988 D53 1.04473 0.00092 0.00013 0.00000 0.00016 1.04489 D54 -0.97863 0.00187 0.00495 0.00000 0.00489 -0.97374 Item Value Threshold Converged? Maximum Force 0.665615 0.000450 NO RMS Force 0.090209 0.000300 NO Maximum Displacement 0.732255 0.001800 NO RMS Displacement 0.112257 0.001200 NO Predicted change in Energy=-4.311790D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066493 -0.003999 -0.028985 2 6 0 -0.093314 0.023645 1.497964 3 6 0 1.373255 -0.058029 2.115638 4 6 0 2.266187 1.304618 1.540053 5 6 0 2.197290 1.220148 -0.043777 6 6 0 0.767388 1.142636 -0.592043 7 1 0 0.792030 1.063116 -1.691395 8 1 0 0.259897 2.093723 -0.360629 9 1 0 2.783100 0.348939 -0.371018 10 1 0 2.692258 2.104235 -0.468477 11 1 0 1.733865 2.245394 1.869487 12 35 0 3.949510 1.430454 2.152125 13 35 0 2.103340 -1.669040 1.782923 14 1 0 1.303478 0.048548 3.240744 15 1 0 -0.619630 0.941401 1.826645 16 1 0 -0.676873 -0.822699 1.890806 17 1 0 0.324543 -0.976449 -0.367810 18 1 0 -1.088232 0.063858 -0.430749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527435 0.000000 3 C 2.583642 1.593430 0.000000 4 C 3.100928 2.685128 1.727840 0.000000 5 C 2.573610 3.009228 2.641183 1.587577 0.000000 6 C 1.525505 2.522118 3.023278 2.611220 1.533370 7 H 2.153927 3.469344 4.011022 3.560017 2.171189 8 H 2.148710 2.804344 3.464318 2.874105 2.148726 9 H 2.891666 3.445674 2.887342 2.198342 1.099665 10 H 3.499787 3.994391 3.618398 2.203432 1.098623 11 H 3.450400 2.900480 2.344438 1.130024 2.219566 12 Br 4.789903 4.330297 2.975567 1.795562 2.817177 13 Br 3.280784 2.787772 1.799745 2.988000 3.419513 14 H 3.545519 2.233591 1.132294 2.323116 3.599948 15 H 2.154787 1.107843 2.248103 2.922670 3.392819 16 H 2.174496 1.100528 2.199612 3.648301 4.022020 17 H 1.101531 2.157754 2.847948 3.551505 2.904689 18 H 1.099986 2.170578 3.543708 4.083586 3.504484 6 7 8 9 10 6 C 0.000000 7 H 1.102500 0.000000 8 H 1.102572 1.765292 0.000000 9 H 2.177591 2.493553 3.067724 0.000000 10 H 2.155241 2.488037 2.434774 1.760345 0.000000 11 H 2.865185 3.868426 2.677500 3.117258 2.530715 12 Br 4.211793 4.987711 4.512993 2.982689 2.983658 13 Br 3.915450 4.610325 4.706536 3.028824 4.433196 14 H 4.021775 5.061316 4.271028 3.914631 4.462384 15 H 2.795419 3.792652 2.624039 4.093813 4.193849 16 H 3.480370 4.306523 3.801580 4.296510 5.048188 17 H 2.176446 2.475934 3.070861 2.793057 3.886750 18 H 2.152465 2.474496 2.437769 3.882274 4.296122 11 12 13 14 15 11 H 0.000000 12 Br 2.377624 0.000000 13 Br 3.932785 3.626502 0.000000 14 H 2.625207 3.177458 2.390634 0.000000 15 H 2.690943 4.606750 3.772383 2.548568 0.000000 16 H 3.901962 5.152514 2.908180 2.550135 1.766194 17 H 4.167969 5.028284 2.875665 3.876930 3.063535 18 H 4.244340 5.823888 4.253164 4.381822 2.466880 16 17 18 16 H 0.000000 17 H 2.475443 0.000000 18 H 2.518892 1.755601 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 -2.309013 1.474727 -0.050044 2 6 0 -1.885965 0.671440 1.178296 3 6 0 -0.612830 -0.238685 0.878603 4 6 0 0.683267 0.803017 0.409111 5 6 0 0.137795 1.627387 -0.833175 6 6 0 -1.176042 2.365548 -0.550024 7 1 0 -1.509723 2.896602 -1.456745 8 1 0 -0.976762 3.140643 0.208383 9 1 0 0.017351 0.938210 -1.681580 10 1 0 0.898429 2.360608 -1.134499 11 1 0 0.884915 1.525385 1.254379 12 35 0 2.239888 -0.021396 0.060808 13 35 0 -1.034913 -1.538847 -0.292083 14 1 0 -0.292074 -0.747467 1.837949 15 1 0 -1.692682 1.374585 2.012289 16 1 0 -2.703667 0.015220 1.512813 17 1 0 -2.641309 0.782546 -0.839876 18 1 0 -3.181860 2.101554 0.184896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2058528 0.7088237 0.5043249 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 956.5443987500 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= 7.29D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379079/Gau-6696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997522 0.035819 -0.009689 0.059767 Ang= 8.07 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) = -5378.05469237 A.U. after 15 cycles NFock= 15 Conv=0.24D-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 -0.001695560 -0.006048263 -0.002118934 2 6 0.009613854 0.000777060 0.008500376 3 6 -0.033445421 0.102592244 0.023173438 4 6 -0.097454126 -0.027264684 -0.035121543 5 6 0.006856335 0.001994700 0.013316227 6 6 -0.001920662 0.005183212 -0.002242713 7 1 0.002264258 0.001788080 0.003190718 8 1 -0.000302682 -0.000974449 -0.001311962 9 1 -0.000999251 0.000605735 0.002501139 10 1 0.001130686 -0.001022189 0.002378820 11 1 0.002918536 -0.022809494 -0.003872355 12 35 0.063656677 -0.001331367 0.024683242 13 35 0.035223429 -0.055899014 -0.014567770 14 1 0.001920590 0.000863217 -0.023111402 15 1 0.008114392 -0.002912055 0.002042705 16 1 0.002564367 0.001598441 -0.000451853 17 1 0.000851205 0.003119555 0.000415974 18 1 0.000703373 -0.000260731 0.002595892 ------------------------------------------------------------------- Cartesian Forces: Max 0.102592244 RMS 0.025310625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067997579 RMS 0.011788160 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 0.975 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.96636. Iteration 1 RMS(Cart)= 0.05667755 RMS(Int)= 0.06311882 Iteration 2 RMS(Cart)= 0.02600937 RMS(Int)= 0.03589779 Iteration 3 RMS(Cart)= 0.02582286 RMS(Int)= 0.00870497 Iteration 4 RMS(Cart)= 0.00823485 RMS(Int)= 0.00071539 Iteration 5 RMS(Cart)= 0.00000825 RMS(Int)= 0.00071537 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88643 0.00222 0.00551 0.00000 0.00489 2.89133 R2 2.88279 0.00333 0.00413 0.00000 0.00318 2.88597 R3 2.08159 -0.00258 -0.00659 0.00000 -0.00659 2.07500 R4 2.07867 -0.00162 -0.00690 0.00000 -0.00690 2.07178 R5 3.01115 -0.02255 0.06922 0.00000 0.06918 3.08032 R6 2.09352 -0.00566 -0.00014 0.00000 -0.00014 2.09338 R7 2.07970 -0.00275 -0.00586 0.00000 -0.00586 2.07383 R8 3.26514 -0.05134 0.20040 0.00000 0.20133 3.46648 R9 3.40102 0.06702 0.66715 0.00000 0.66715 4.06817 R10 2.13973 -0.02300 0.02461 0.00000 0.02461 2.16433 R11 3.00008 -0.02141 0.06484 0.00000 0.06539 3.06548 R12 2.13544 -0.02149 0.02119 0.00000 0.02119 2.15663 R13 3.39312 0.06800 0.66482 0.00000 0.66482 4.05794 R14 2.89765 -0.00033 0.01124 0.00000 0.01113 2.90878 R15 2.07807 -0.00176 -0.00836 0.00000 -0.00836 2.06970 R16 2.07610 -0.00123 -0.00782 0.00000 -0.00782 2.06828 R17 2.08342 -0.00326 -0.00428 0.00000 -0.00428 2.07914 R18 2.08356 -0.00098 -0.00562 0.00000 -0.00562 2.07794 A1 1.94440 -0.00448 -0.00174 0.00000 -0.00357 1.94084 A2 1.90679 0.00227 -0.00376 0.00000 -0.00334 1.90345 A3 1.92591 -0.00027 0.00345 0.00000 0.00409 1.93000 A4 1.93476 0.00005 0.01040 0.00000 0.01100 1.94576 A5 1.90346 0.00276 -0.00790 0.00000 -0.00737 1.89609 A6 1.84612 -0.00009 -0.00030 0.00000 -0.00055 1.84557 A7 1.95026 0.00085 0.00945 0.00000 0.00834 1.95861 A8 1.89645 0.00259 -0.01111 0.00000 -0.01090 1.88555 A9 1.93076 0.00067 0.00440 0.00000 0.00473 1.93548 A10 1.94412 -0.00515 0.01350 0.00000 0.01394 1.95806 A11 1.88625 -0.00015 -0.01906 0.00000 -0.01869 1.86756 A12 1.85382 0.00118 0.00262 0.00000 0.00258 1.85640 A13 1.88188 0.00381 -0.02933 0.00000 -0.02852 1.85336 A14 1.92579 0.00818 0.00469 0.00000 0.00431 1.93009 A15 1.90036 -0.00185 -0.01121 0.00000 -0.01384 1.88652 A16 2.02052 -0.01318 0.05272 0.00000 0.05265 2.07316 A17 1.86359 0.00065 -0.02990 0.00000 -0.03185 1.83174 A18 1.86810 0.00244 0.01086 0.00000 0.01187 1.87997 A19 1.84206 0.01475 -0.04544 0.00000 -0.04450 1.79756 A20 1.89231 -0.00669 -0.01532 0.00000 -0.01776 1.87455 A21 2.01108 -0.01097 0.04562 0.00000 0.04514 2.05622 A22 1.89093 -0.00160 -0.01556 0.00000 -0.01844 1.87249 A23 1.96545 -0.00221 0.02238 0.00000 0.02289 1.98834 A24 1.85866 0.00651 0.00583 0.00000 0.00658 1.86523 A25 1.98217 -0.00616 0.02436 0.00000 0.02452 2.00669 A26 1.89222 -0.00012 -0.01330 0.00000 -0.01386 1.87835 A27 1.90000 0.00128 -0.01157 0.00000 -0.01137 1.88863 A28 1.92871 0.00331 0.00584 0.00000 0.00627 1.93498 A29 1.89926 0.00262 -0.01164 0.00000 -0.01184 1.88742 A30 1.85719 -0.00064 0.00505 0.00000 0.00491 1.86210 A31 1.99958 -0.00696 0.03061 0.00000 0.03020 2.02978 A32 1.90291 0.00505 -0.00885 0.00000 -0.00881 1.89410 A33 1.89579 0.00062 -0.01033 0.00000 -0.01012 1.88567 A34 1.91701 -0.00020 -0.00201 0.00000 -0.00185 1.91516 A35 1.88659 0.00322 -0.01568 0.00000 -0.01550 1.87109 A36 1.85646 -0.00142 0.00449 0.00000 0.00424 1.86070 D1 -1.01443 0.00200 -0.02467 0.00000 -0.02468 -1.03911 D2 1.13764 -0.00215 -0.00902 0.00000 -0.00913 1.12852 D3 -3.11689 0.00116 -0.00987 0.00000 -0.00977 -3.12666 D4 1.12908 0.00064 -0.01527 0.00000 -0.01546 1.11362 D5 -3.00204 -0.00351 0.00038 0.00000 0.00009 -3.00194 D6 -0.97338 -0.00020 -0.00047 0.00000 -0.00055 -0.97394 D7 -3.13146 0.00170 -0.01586 0.00000 -0.01575 3.13598 D8 -0.97939 -0.00245 -0.00021 0.00000 -0.00019 -0.97959 D9 1.04926 0.00086 -0.00106 0.00000 -0.00084 1.04842 D10 0.94827 0.00079 -0.00991 0.00000 -0.01032 0.93795 D11 3.10424 -0.00053 0.00240 0.00000 0.00218 3.10643 D12 -1.16282 0.00084 -0.00281 0.00000 -0.00286 -1.16568 D13 -1.17912 0.00096 -0.01115 0.00000 -0.01126 -1.19038 D14 0.97686 -0.00037 0.00115 0.00000 0.00124 0.97810 D15 2.99298 0.00100 -0.00406 0.00000 -0.00381 2.98918 D16 3.07833 -0.00060 -0.01210 0.00000 -0.01246 3.06588 D17 -1.04887 -0.00193 0.00021 0.00000 0.00004 -1.04883 D18 0.96725 -0.00055 -0.00500 0.00000 -0.00500 0.96225 D19 1.04842 -0.00433 0.03467 0.00000 0.03450 1.08292 D20 -1.17363 0.00406 -0.01479 0.00000 -0.01479 -1.18843 D21 3.06415 -0.00250 -0.02405 0.00000 -0.02339 3.04076 D22 -1.07640 -0.00460 0.03289 0.00000 0.03256 -1.04385 D23 2.98473 0.00379 -0.01657 0.00000 -0.01674 2.96799 D24 0.93933 -0.00278 -0.02583 0.00000 -0.02534 0.91399 D25 -3.10650 -0.00306 0.03341 0.00000 0.03303 -3.07347 D26 0.95464 0.00533 -0.01605 0.00000 -0.01627 0.93837 D27 -1.09077 -0.00124 -0.02531 0.00000 -0.02487 -1.11563 D28 -0.98647 -0.00170 0.00442 0.00000 0.00453 -0.98194 D29 1.03649 0.00075 -0.04653 0.00000 -0.04495 0.99154 D30 3.11675 -0.00285 -0.02104 0.00000 -0.02015 3.09660 D31 1.17946 0.00273 0.02523 0.00000 0.02476 1.20422 D32 -3.08076 0.00518 -0.02572 0.00000 -0.02472 -3.10548 D33 -1.00051 0.00158 -0.00023 0.00000 0.00008 -1.00042 D34 -3.02626 -0.00178 0.05026 0.00000 0.04867 -2.97759 D35 -1.00330 0.00067 -0.00070 0.00000 -0.00080 -1.00410 D36 1.07696 -0.00293 0.02479 0.00000 0.02399 1.10095 D37 0.95533 0.00207 -0.01609 0.00000 -0.01470 0.94063 D38 -1.19555 0.00210 -0.03046 0.00000 -0.02926 -1.22481 D39 3.07412 0.00224 -0.02286 0.00000 -0.02189 3.05223 D40 -1.06857 0.00311 0.03464 0.00000 0.03420 -1.03437 D41 3.06373 0.00314 0.02028 0.00000 0.01965 3.08337 D42 1.05021 0.00329 0.02788 0.00000 0.02702 1.07723 D43 -3.11972 -0.00258 0.02404 0.00000 0.02465 -3.09507 D44 1.01258 -0.00255 0.00968 0.00000 0.01009 1.02267 D45 -1.00094 -0.00241 0.01728 0.00000 0.01746 -0.98348 D46 -0.97068 0.00207 0.00220 0.00000 0.00246 -0.96822 D47 -3.11909 0.00064 -0.00659 0.00000 -0.00676 -3.12585 D48 1.14546 0.00064 -0.00201 0.00000 -0.00228 1.14318 D49 1.16009 0.00000 0.00632 0.00000 0.00693 1.16701 D50 -0.98833 -0.00143 -0.00247 0.00000 -0.00229 -0.99061 D51 -3.00696 -0.00144 0.00211 0.00000 0.00219 -3.00476 D52 -3.08988 0.00264 0.00894 0.00000 0.00940 -3.08048 D53 1.04489 0.00121 0.00015 0.00000 0.00019 1.04508 D54 -0.97374 0.00121 0.00473 0.00000 0.00467 -0.96907 Item Value Threshold Converged? Maximum Force 0.067998 0.000450 NO RMS Force 0.011788 0.000300 NO Maximum Displacement 0.734742 0.001800 NO RMS Displacement 0.110051 0.001200 NO Predicted change in Energy=-3.250504D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099633 -0.005535 -0.045131 2 6 0 -0.136701 0.034614 1.483917 3 6 0 1.349974 -0.092743 2.140115 4 6 0 2.294732 1.366046 1.553322 5 6 0 2.184056 1.247097 -0.060701 6 6 0 0.749598 1.132583 -0.607091 7 1 0 0.775853 1.040826 -1.703179 8 1 0 0.239586 2.080661 -0.383157 9 1 0 2.789809 0.389462 -0.372271 10 1 0 2.646776 2.135541 -0.501673 11 1 0 1.713450 2.297261 1.865368 12 35 0 4.302745 1.614776 2.272497 13 35 0 2.161151 -2.057849 1.801253 14 1 0 1.252910 0.053806 3.271861 15 1 0 -0.650689 0.966918 1.790138 16 1 0 -0.735604 -0.793965 1.882809 17 1 0 0.275761 -0.985238 -0.369107 18 1 0 -1.112177 0.076241 -0.457470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530024 0.000000 3 C 2.623788 1.630036 0.000000 4 C 3.188929 2.772976 1.834382 0.000000 5 C 2.604719 3.040045 2.708219 1.622180 0.000000 6 C 1.527188 2.522573 3.067411 2.666332 1.539261 7 H 2.147201 3.464506 4.047901 3.607986 2.173320 8 H 2.140455 2.795330 3.510491 2.912775 2.140041 9 H 2.934607 3.483649 2.935597 2.215113 1.095240 10 H 3.512178 4.013004 3.691339 2.222400 1.094486 11 H 3.498592 2.947564 2.433047 1.141238 2.243670 12 Br 5.232374 4.777808 3.413503 2.147370 3.172987 13 Br 3.568230 3.123975 2.152783 3.435457 3.793423 14 H 3.582643 2.264537 1.145315 2.400155 3.660183 15 H 2.148847 1.107767 2.290855 2.981759 3.397040 16 H 2.177851 1.097425 2.215301 3.735927 4.058026 17 H 1.098043 2.154976 2.871702 3.646987 2.952969 18 H 1.096337 2.173078 3.583042 4.160999 3.520437 6 7 8 9 10 6 C 0.000000 7 H 1.100235 0.000000 8 H 1.099597 1.763887 0.000000 9 H 2.183994 2.500322 3.060052 0.000000 10 H 2.148562 2.478381 2.410731 1.756700 0.000000 11 H 2.898023 3.897723 2.697232 3.131338 2.549536 12 Br 4.598847 5.345502 4.876353 3.284078 3.272529 13 Br 4.239275 4.878717 5.058787 3.332979 4.808723 14 H 4.057505 5.094390 4.300480 3.969184 4.529463 15 H 2.781179 3.774089 2.599274 4.104448 4.182266 16 H 3.480950 4.302356 3.788017 4.349072 5.070330 17 H 2.183191 2.476849 3.066145 2.865353 3.921549 18 H 2.145799 2.459039 2.418778 3.915464 4.286303 11 12 13 14 15 11 H 0.000000 12 Br 2.708503 0.000000 13 Br 4.378530 4.277460 0.000000 14 H 2.687640 3.568872 2.728859 0.000000 15 H 2.713784 5.018854 4.129864 2.579334 0.000000 16 H 3.943837 5.598112 3.161526 2.569508 1.765363 17 H 4.223106 5.473093 3.068493 3.910380 3.054761 18 H 4.279331 6.256292 4.513407 4.416112 2.461304 16 17 18 16 H 0.000000 17 H 2.475998 0.000000 18 H 2.525068 1.749548 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 -2.234495 1.835552 -0.070076 2 6 0 -1.869565 1.085373 1.212513 3 6 0 -0.706941 -0.029938 0.964715 4 6 0 0.775132 0.892639 0.401446 5 6 0 0.231492 1.698089 -0.897466 6 6 0 -1.021187 2.558111 -0.651535 7 1 0 -1.323253 3.050670 -1.587836 8 1 0 -0.734602 3.358160 0.046250 9 1 0 0.051682 0.964877 -1.690951 10 1 0 1.031727 2.355171 -1.252101 11 1 0 1.019956 1.667361 1.202876 12 35 0 2.574235 -0.223795 0.043681 13 35 0 -1.450713 -1.640635 -0.254684 14 1 0 -0.413085 -0.469126 1.980839 15 1 0 -1.576248 1.833044 1.975468 16 1 0 -2.741185 0.555777 1.617668 17 1 0 -2.663663 1.126569 -0.790393 18 1 0 -3.021220 2.573587 0.125692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0146360 0.5493252 0.3955229 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 864.4079808064 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= 7.42D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379079/Gau-6696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998363 0.023282 -0.007613 0.051678 Ang= 6.56 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) = -5378.02433988 A.U. after 14 cycles NFock= 14 Conv=0.93D-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 0.003442528 -0.005227189 0.002089398 2 6 0.025847441 -0.011976502 0.005024518 3 6 -0.001498884 0.050978858 0.010638209 4 6 -0.033882544 -0.039435589 -0.022888906 5 6 0.021846804 0.001911626 0.027271291 6 6 -0.003160550 0.004671376 0.004705012 7 1 0.004311837 0.002555275 0.002099360 8 1 -0.001785882 0.000786762 -0.002126793 9 1 -0.000486984 -0.001309732 0.001455518 10 1 0.002144836 0.000871231 0.000765097 11 1 0.017716655 -0.025540618 0.003580617 12 35 -0.043871801 -0.009042816 -0.015462465 13 35 -0.013435380 0.045744317 0.004348709 14 1 0.008660094 -0.014417882 -0.029928674 15 1 0.011485193 -0.002421629 0.005671498 16 1 0.001742913 0.000233516 0.000411860 17 1 0.002637238 0.001349262 0.000134582 18 1 -0.001713513 0.000269734 0.002211168 ------------------------------------------------------------------- Cartesian Forces: Max 0.050978858 RMS 0.016685116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073991445 RMS 0.012977340 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 -0.71827. Iteration 1 RMS(Cart)= 0.04767501 RMS(Int)= 0.03814291 Iteration 2 RMS(Cart)= 0.02570589 RMS(Int)= 0.01092628 Iteration 3 RMS(Cart)= 0.01033790 RMS(Int)= 0.00007092 Iteration 4 RMS(Cart)= 0.00001096 RMS(Int)= 0.00007033 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89133 -0.00048 -0.00352 0.00000 -0.00345 2.88787 R2 2.88597 0.00371 -0.00229 0.00000 -0.00219 2.88378 R3 2.07500 -0.00034 0.00473 0.00000 0.00473 2.07973 R4 2.07178 0.00077 0.00495 0.00000 0.00495 2.07673 R5 3.08032 -0.04485 -0.04969 0.00000 -0.04969 3.03064 R6 2.09338 -0.00580 0.00010 0.00000 0.00010 2.09348 R7 2.07383 -0.00098 0.00421 0.00000 0.00421 2.07805 R8 3.46648 -0.07399 -0.14461 0.00000 -0.14471 3.32177 R9 4.06817 -0.04750 -0.47919 0.00000 -0.47919 3.58898 R10 2.16433 -0.03215 -0.01767 0.00000 -0.01767 2.14666 R11 3.06548 -0.03988 -0.04697 0.00000 -0.04703 3.01845 R12 2.15663 -0.02889 -0.01522 0.00000 -0.01522 2.14141 R13 4.05794 -0.04725 -0.47752 0.00000 -0.47752 3.58042 R14 2.90878 -0.00337 -0.00800 0.00000 -0.00799 2.90080 R15 2.06970 0.00034 0.00601 0.00000 0.00601 2.07571 R16 2.06828 0.00131 0.00562 0.00000 0.00562 2.07389 R17 2.07914 -0.00220 0.00307 0.00000 0.00307 2.08222 R18 2.07794 0.00107 0.00404 0.00000 0.00404 2.08198 A1 1.94084 -0.00341 0.00256 0.00000 0.00274 1.94358 A2 1.90345 0.00250 0.00240 0.00000 0.00235 1.90581 A3 1.93000 -0.00147 -0.00294 0.00000 -0.00300 1.92700 A4 1.94576 -0.00079 -0.00790 0.00000 -0.00796 1.93780 A5 1.89609 0.00284 0.00529 0.00000 0.00524 1.90133 A6 1.84557 0.00049 0.00039 0.00000 0.00042 1.84599 A7 1.95861 0.00017 -0.00599 0.00000 -0.00589 1.95272 A8 1.88555 0.00530 0.00783 0.00000 0.00781 1.89336 A9 1.93548 0.00131 -0.00339 0.00000 -0.00342 1.93206 A10 1.95806 -0.00907 -0.01001 0.00000 -0.01005 1.94801 A11 1.86756 0.00091 0.01343 0.00000 0.01339 1.88095 A12 1.85640 0.00135 -0.00185 0.00000 -0.00185 1.85455 A13 1.85336 0.00653 0.02048 0.00000 0.02041 1.87377 A14 1.93009 0.00216 -0.00309 0.00000 -0.00305 1.92704 A15 1.88652 0.00209 0.00994 0.00000 0.01020 1.89672 A16 2.07316 -0.01464 -0.03782 0.00000 -0.03781 2.03535 A17 1.83174 0.00639 0.02288 0.00000 0.02308 1.85481 A18 1.87997 -0.00118 -0.00852 0.00000 -0.00863 1.87134 A19 1.79756 0.02307 0.03196 0.00000 0.03188 1.82944 A20 1.87455 -0.00710 0.01276 0.00000 0.01300 1.88755 A21 2.05622 -0.01185 -0.03242 0.00000 -0.03237 2.02385 A22 1.87249 0.00551 0.01325 0.00000 0.01353 1.88602 A23 1.98834 -0.01159 -0.01644 0.00000 -0.01649 1.97185 A24 1.86523 0.00331 -0.00472 0.00000 -0.00481 1.86043 A25 2.00669 -0.01250 -0.01761 0.00000 -0.01763 1.98906 A26 1.87835 0.00249 0.00996 0.00000 0.01002 1.88837 A27 1.88863 0.00341 0.00817 0.00000 0.00815 1.89678 A28 1.93498 0.00365 -0.00450 0.00000 -0.00455 1.93043 A29 1.88742 0.00515 0.00850 0.00000 0.00853 1.89595 A30 1.86210 -0.00156 -0.00352 0.00000 -0.00351 1.85859 A31 2.02978 -0.01042 -0.02169 0.00000 -0.02165 2.00813 A32 1.89410 0.00757 0.00633 0.00000 0.00633 1.90043 A33 1.88567 0.00145 0.00727 0.00000 0.00725 1.89292 A34 1.91516 -0.00175 0.00133 0.00000 0.00131 1.91647 A35 1.87109 0.00580 0.01113 0.00000 0.01111 1.88221 A36 1.86070 -0.00217 -0.00304 0.00000 -0.00302 1.85768 D1 -1.03911 0.00378 0.01773 0.00000 0.01773 -1.02138 D2 1.12852 -0.00384 0.00656 0.00000 0.00657 1.13508 D3 -3.12666 0.00161 0.00702 0.00000 0.00701 -3.11965 D4 1.11362 0.00223 0.01110 0.00000 0.01112 1.12474 D5 -3.00194 -0.00539 -0.00007 0.00000 -0.00004 -3.00198 D6 -0.97394 0.00006 0.00040 0.00000 0.00040 -0.97353 D7 3.13598 0.00346 0.01131 0.00000 0.01130 -3.13591 D8 -0.97959 -0.00417 0.00014 0.00000 0.00014 -0.97945 D9 1.04842 0.00128 0.00060 0.00000 0.00058 1.04900 D10 0.93795 0.00307 0.00741 0.00000 0.00745 0.94540 D11 3.10643 -0.00075 -0.00157 0.00000 -0.00155 3.10488 D12 -1.16568 0.00138 0.00206 0.00000 0.00206 -1.16362 D13 -1.19038 0.00282 0.00809 0.00000 0.00810 -1.18228 D14 0.97810 -0.00100 -0.00089 0.00000 -0.00090 0.97720 D15 2.98918 0.00114 0.00273 0.00000 0.00271 2.99188 D16 3.06588 0.00095 0.00895 0.00000 0.00898 3.07486 D17 -1.04883 -0.00287 -0.00003 0.00000 -0.00002 -1.04884 D18 0.96225 -0.00073 0.00359 0.00000 0.00359 0.96584 D19 1.08292 -0.00971 -0.02478 0.00000 -0.02477 1.05815 D20 -1.18843 0.00265 0.01063 0.00000 0.01062 -1.17780 D21 3.04076 0.00161 0.01680 0.00000 0.01674 3.05749 D22 -1.04385 -0.01010 -0.02339 0.00000 -0.02336 -1.06720 D23 2.96799 0.00225 0.01202 0.00000 0.01204 2.98003 D24 0.91399 0.00121 0.01820 0.00000 0.01815 0.93214 D25 -3.07347 -0.00737 -0.02372 0.00000 -0.02369 -3.09716 D26 0.93837 0.00499 0.01169 0.00000 0.01171 0.95008 D27 -1.11563 0.00395 0.01786 0.00000 0.01782 -1.09782 D28 -0.98194 -0.00348 -0.00325 0.00000 -0.00326 -0.98521 D29 0.99154 0.01008 0.03228 0.00000 0.03213 1.02368 D30 3.09660 0.00075 0.01447 0.00000 0.01439 3.11099 D31 1.20422 -0.00569 -0.01778 0.00000 -0.01774 1.18648 D32 -3.10548 0.00786 0.01775 0.00000 0.01765 -3.08783 D33 -1.00042 -0.00146 -0.00006 0.00000 -0.00009 -1.00051 D34 -2.97759 -0.01141 -0.03496 0.00000 -0.03481 -3.01240 D35 -1.00410 0.00215 0.00058 0.00000 0.00059 -1.00351 D36 1.10095 -0.00718 -0.01723 0.00000 -0.01716 1.08380 D37 0.94063 0.00242 0.01056 0.00000 0.01042 0.95106 D38 -1.22481 0.00445 0.02102 0.00000 0.02090 -1.20391 D39 3.05223 0.00328 0.01572 0.00000 0.01563 3.06786 D40 -1.03437 -0.00186 -0.02457 0.00000 -0.02453 -1.05889 D41 3.08337 0.00017 -0.01411 0.00000 -0.01405 3.06932 D42 1.07723 -0.00100 -0.01940 0.00000 -0.01932 1.05791 D43 -3.09507 -0.00283 -0.01770 0.00000 -0.01777 -3.11284 D44 1.02267 -0.00080 -0.00725 0.00000 -0.00729 1.01538 D45 -0.98348 -0.00197 -0.01254 0.00000 -0.01256 -0.99604 D46 -0.96822 0.00199 -0.00177 0.00000 -0.00179 -0.97001 D47 -3.12585 0.00114 0.00485 0.00000 0.00487 -3.12098 D48 1.14318 0.00144 0.00164 0.00000 0.00166 1.14485 D49 1.16701 -0.00112 -0.00498 0.00000 -0.00504 1.16198 D50 -0.99061 -0.00197 0.00164 0.00000 0.00162 -0.98899 D51 -3.00476 -0.00167 -0.00157 0.00000 -0.00158 -3.00635 D52 -3.08048 0.00207 -0.00675 0.00000 -0.00680 -3.08728 D53 1.04508 0.00122 -0.00013 0.00000 -0.00014 1.04494 D54 -0.96907 0.00152 -0.00335 0.00000 -0.00335 -0.97242 Item Value Threshold Converged? Maximum Force 0.073991 0.000450 NO RMS Force 0.012977 0.000300 NO Maximum Displacement 0.531043 0.001800 NO RMS Displacement 0.079212 0.001200 NO Predicted change in Energy=-6.412837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075949 -0.004743 -0.033180 2 6 0 -0.105871 0.027207 1.494391 3 6 0 1.366467 -0.066874 2.123170 4 6 0 2.274062 1.322421 1.543508 5 6 0 2.193560 1.227492 -0.048930 6 6 0 0.762311 1.139167 -0.596703 7 1 0 0.787435 1.055467 -1.695094 8 1 0 0.254087 2.089550 -0.368017 9 1 0 2.785028 0.359813 -0.371146 10 1 0 2.679457 2.112671 -0.478785 11 1 0 1.727965 2.260971 1.867555 12 35 0 4.049383 1.480134 2.186279 13 35 0 2.121862 -1.776833 1.787908 14 1 0 1.288852 0.051363 3.250293 15 1 0 -0.628832 0.949288 1.816178 16 1 0 -0.693846 -0.813961 1.889308 17 1 0 0.310738 -0.979478 -0.367204 18 1 0 -1.095107 0.066844 -0.438029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528197 0.000000 3 C 2.595047 1.603744 0.000000 4 C 3.125678 2.709994 1.757805 0.000000 5 C 2.582504 3.018262 2.660354 1.597295 0.000000 6 C 1.526030 2.522472 3.035992 2.626685 1.535035 7 H 2.152078 3.468159 4.021700 3.573495 2.171782 8 H 2.146417 2.802033 3.477581 2.884911 2.146280 9 H 2.903844 3.456610 2.901032 2.203089 1.098419 10 H 3.503466 4.000079 3.639303 2.208734 1.097458 11 H 3.464154 2.914087 2.369574 1.133183 2.226606 12 Br 4.914186 4.455989 3.097621 1.894676 2.916174 13 Br 3.359618 2.881580 1.899205 3.112599 3.522085 14 H 3.556265 2.242550 1.135962 2.345067 3.617547 15 H 2.153132 1.107821 2.260099 2.939450 3.394396 16 H 2.175451 1.099654 2.204024 3.673171 4.032544 17 H 1.100548 2.156968 2.854710 3.578295 2.918395 18 H 1.098958 2.171268 3.554851 4.105394 3.509107 6 7 8 9 10 6 C 0.000000 7 H 1.101862 0.000000 8 H 1.101734 1.764914 0.000000 9 H 2.179370 2.495426 3.065561 0.000000 10 H 2.153385 2.485324 2.428008 1.759330 0.000000 11 H 2.874631 3.876894 2.683186 3.121469 2.536265 12 Br 4.320428 5.087800 4.615202 3.064986 3.062575 13 Br 4.004723 4.683366 4.804739 3.109109 4.536193 14 H 4.032362 5.071144 4.279850 3.930458 4.482052 15 H 2.791653 3.787627 2.617337 4.097109 4.191072 16 H 3.480712 4.305449 3.797956 4.311608 5.054920 17 H 2.178358 2.476193 3.069551 2.813507 3.896750 18 H 2.150593 2.470131 2.432399 3.891754 4.293530 11 12 13 14 15 11 H 0.000000 12 Br 2.469874 0.000000 13 Br 4.057753 3.805505 0.000000 14 H 2.643321 3.285429 2.484909 0.000000 15 H 2.697710 4.722761 3.872835 2.557433 0.000000 16 H 3.914186 5.277243 2.977518 2.555809 1.765962 17 H 4.183681 5.152420 2.925825 3.886595 3.061060 18 H 4.254368 5.945600 4.324676 4.391722 2.465273 16 17 18 16 H 0.000000 17 H 2.475567 0.000000 18 H 2.520581 1.753911 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 -2.291381 1.579372 -0.055311 2 6 0 -1.886157 0.793114 1.190875 3 6 0 -0.642625 -0.178809 0.906289 4 6 0 0.707670 0.829693 0.406787 5 6 0 0.163638 1.645755 -0.853936 6 6 0 -1.132903 2.421353 -0.582346 7 1 0 -1.456882 2.939705 -1.499106 8 1 0 -0.907931 3.206685 0.156882 9 1 0 0.025641 0.941036 -1.685111 10 1 0 0.936863 2.356195 -1.173014 11 1 0 0.922256 1.569321 1.238056 12 35 0 2.334114 -0.076447 0.055526 13 35 0 -1.148987 -1.571983 -0.280995 14 1 0 -0.331100 -0.666597 1.883748 15 1 0 -1.664018 1.512738 2.003319 16 1 0 -2.721438 0.173566 1.548232 17 1 0 -2.652037 0.878883 -0.823717 18 1 0 -3.140243 2.240648 0.167977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1461307 0.6590556 0.4703580 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 928.2970150374 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= 7.35D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379079/Gau-6696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.007580 -0.002323 0.015365 Ang= 1.98 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999202 -0.015731 0.005268 -0.036330 Ang= -4.58 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) = -5378.06398930 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.000283261 -0.005752059 -0.000966325 2 6 0.015265726 -0.003549009 0.007559754 3 6 -0.016042059 0.075231236 0.016205369 4 6 -0.064481188 -0.032222345 -0.025964110 5 6 0.012013934 0.001966950 0.018138484 6 6 -0.002103621 0.004966878 -0.000016747 7 1 0.002852814 0.002012678 0.002908743 8 1 -0.000744833 -0.000483506 -0.001534360 9 1 -0.000895801 0.000036124 0.002194481 10 1 0.001394423 -0.000494380 0.001824703 11 1 0.007984766 -0.023952889 -0.001463711 12 35 0.014771656 -0.004330370 0.006411295 13 35 0.013166125 -0.010026555 -0.005378118 14 1 0.004184367 -0.004312286 -0.025564157 15 1 0.009186591 -0.002828454 0.003093911 16 1 0.002315761 0.001257503 -0.000243325 17 1 0.001396353 0.002606718 0.000330198 18 1 0.000018248 -0.000126232 0.002463916 ------------------------------------------------------------------- Cartesian Forces: Max 0.075231236 RMS 0.016645600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060720499 RMS 0.008988105 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 --- 0.00665 0.00691 0.00797 0.02024 0.02171 Eigenvalues --- 0.03847 0.04039 0.04339 0.04791 0.04904 Eigenvalues --- 0.04989 0.05098 0.05595 0.05772 0.06059 Eigenvalues --- 0.06694 0.07614 0.08042 0.08223 0.08277 Eigenvalues --- 0.08609 0.08784 0.09041 0.10111 0.12301 Eigenvalues --- 0.13004 0.14999 0.16990 0.17597 0.22466 Eigenvalues --- 0.26021 0.28904 0.29039 0.29565 0.30239 Eigenvalues --- 0.30597 0.32501 0.32771 0.32775 0.32795 Eigenvalues --- 0.32817 0.32836 0.32908 0.32931 0.32952 Eigenvalues --- 0.32969 0.33039 7.25460 RFO step: Lambda=-2.88103250D-02 EMin= 6.64761983D-03 Quartic linear search produced a step of -0.02344. Iteration 1 RMS(Cart)= 0.04981841 RMS(Int)= 0.00133550 Iteration 2 RMS(Cart)= 0.00171200 RMS(Int)= 0.00053302 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00053301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88787 0.00149 -0.00003 0.00729 0.00682 2.89469 R2 2.88378 0.00337 -0.00002 0.01297 0.01247 2.89625 R3 2.07973 -0.00192 0.00004 -0.00580 -0.00575 2.07398 R4 2.07673 -0.00093 0.00005 -0.00306 -0.00301 2.07372 R5 3.03064 -0.02997 -0.00046 -0.08523 -0.08585 2.94479 R6 2.09348 -0.00580 0.00000 -0.01624 -0.01624 2.07724 R7 2.07805 -0.00229 0.00004 -0.00675 -0.00671 2.07133 R8 3.32177 -0.06072 -0.00133 -0.17318 -0.17404 3.14773 R9 3.58898 0.01521 -0.00441 0.04615 0.04175 3.63072 R10 2.14666 -0.02610 -0.00016 -0.07124 -0.07141 2.07525 R11 3.01845 -0.02764 -0.00043 -0.08144 -0.08145 2.93700 R12 2.14141 -0.02410 -0.00014 -0.06615 -0.06629 2.07512 R13 3.58042 0.01565 -0.00439 0.04603 0.04164 3.62206 R14 2.90080 -0.00139 -0.00007 -0.00403 -0.00398 2.89682 R15 2.07571 -0.00116 0.00006 -0.00377 -0.00372 2.07199 R16 2.07389 -0.00049 0.00005 -0.00188 -0.00183 2.07206 R17 2.08222 -0.00299 0.00003 -0.00861 -0.00858 2.07363 R18 2.08198 -0.00039 0.00004 -0.00146 -0.00143 2.08055 A1 1.94358 -0.00432 0.00002 0.00046 -0.00096 1.94262 A2 1.90581 0.00245 0.00002 0.00179 0.00220 1.90801 A3 1.92700 -0.00062 -0.00003 -0.01036 -0.00994 1.91706 A4 1.93780 -0.00029 -0.00007 -0.01235 -0.01200 1.92581 A5 1.90133 0.00295 0.00005 0.01177 0.01227 1.91360 A6 1.84599 0.00005 0.00000 0.00891 0.00873 1.85472 A7 1.95272 0.00055 -0.00006 0.00566 0.00478 1.95750 A8 1.89336 0.00349 0.00007 0.02519 0.02521 1.91856 A9 1.93206 0.00080 -0.00003 0.01097 0.01109 1.94315 A10 1.94801 -0.00643 -0.00009 -0.05535 -0.05512 1.89289 A11 1.88095 0.00036 0.00012 -0.00006 0.00023 1.88118 A12 1.85455 0.00121 -0.00002 0.01372 0.01296 1.86751 A13 1.87377 0.00498 0.00019 0.01312 0.01364 1.88741 A14 1.92704 0.00639 -0.00003 0.02628 0.02559 1.95264 A15 1.89672 -0.00067 0.00009 0.02563 0.02502 1.92174 A16 2.03535 -0.01428 -0.00035 -0.07910 -0.07954 1.95581 A17 1.85481 0.00257 0.00021 0.01524 0.01480 1.86961 A18 1.87134 0.00137 -0.00008 0.00443 0.00362 1.87497 A19 1.82944 0.01786 0.00030 0.06736 0.06859 1.89803 A20 1.88755 -0.00688 0.00011 -0.04382 -0.04596 1.84159 A21 2.02385 -0.01178 -0.00030 -0.06110 -0.06231 1.96154 A22 1.88602 0.00053 0.00012 0.03503 0.03581 1.92183 A23 1.97185 -0.00527 -0.00015 -0.01661 -0.01560 1.95626 A24 1.86043 0.00567 -0.00004 0.02250 0.02064 1.88107 A25 1.98906 -0.00830 -0.00016 -0.03700 -0.03684 1.95222 A26 1.88837 0.00072 0.00009 -0.00269 -0.00286 1.88551 A27 1.89678 0.00207 0.00008 0.00003 0.00044 1.89722 A28 1.93043 0.00340 -0.00004 0.01290 0.01261 1.94304 A29 1.89595 0.00347 0.00008 0.02294 0.02250 1.91845 A30 1.85859 -0.00096 -0.00003 0.00630 0.00605 1.86464 A31 2.00813 -0.00835 -0.00020 -0.02749 -0.02786 1.98027 A32 1.90043 0.00589 0.00006 0.02253 0.02248 1.92291 A33 1.89292 0.00096 0.00007 0.00743 0.00744 1.90036 A34 1.91647 -0.00059 0.00001 -0.01462 -0.01440 1.90208 A35 1.88221 0.00417 0.00010 0.01731 0.01758 1.89979 A36 1.85768 -0.00169 -0.00003 -0.00346 -0.00360 1.85407 D1 -1.02138 0.00281 0.00016 0.02483 0.02511 -0.99627 D2 1.13508 -0.00252 0.00006 -0.02383 -0.02402 1.11106 D3 -3.11965 0.00143 0.00006 0.01359 0.01382 -3.10584 D4 1.12474 0.00125 0.00010 0.01075 0.01084 1.13558 D5 -3.00198 -0.00408 0.00000 -0.03791 -0.03828 -3.04027 D6 -0.97353 -0.00013 0.00000 -0.00049 -0.00045 -0.97398 D7 -3.13591 0.00239 0.00010 0.01669 0.01700 -3.11890 D8 -0.97945 -0.00294 0.00000 -0.03198 -0.03212 -1.01157 D9 1.04900 0.00101 0.00001 0.00545 0.00572 1.05472 D10 0.94540 0.00155 0.00007 0.00740 0.00744 0.95284 D11 3.10488 -0.00062 -0.00001 -0.01397 -0.01412 3.09076 D12 -1.16362 0.00103 0.00002 -0.00209 -0.00199 -1.16561 D13 -1.18228 0.00163 0.00007 0.01344 0.01360 -1.16868 D14 0.97720 -0.00054 -0.00001 -0.00793 -0.00796 0.96924 D15 2.99188 0.00111 0.00003 0.00395 0.00417 2.99606 D16 3.07486 -0.00004 0.00008 0.00265 0.00262 3.07748 D17 -1.04884 -0.00220 0.00000 -0.01872 -0.01894 -1.06778 D18 0.96584 -0.00055 0.00003 -0.00684 -0.00681 0.95904 D19 1.05815 -0.00629 -0.00023 -0.04879 -0.04938 1.00877 D20 -1.17780 0.00386 0.00010 0.02415 0.02446 -1.15334 D21 3.05749 -0.00105 0.00016 -0.01148 -0.01134 3.04615 D22 -1.06720 -0.00657 -0.00022 -0.04568 -0.04614 -1.11334 D23 2.98003 0.00358 0.00011 0.02727 0.02770 3.00773 D24 0.93214 -0.00134 0.00017 -0.00837 -0.00810 0.92404 D25 -3.09716 -0.00469 -0.00022 -0.03160 -0.03229 -3.12945 D26 0.95008 0.00546 0.00011 0.04134 0.04155 0.99163 D27 -1.09782 0.00054 0.00017 0.00571 0.00575 -1.09207 D28 -0.98521 -0.00224 -0.00003 -0.00043 -0.00031 -0.98551 D29 1.02368 0.00398 0.00030 0.05280 0.05215 1.07582 D30 3.11099 -0.00153 0.00013 0.00920 0.01030 3.12129 D31 1.18648 0.00005 -0.00016 -0.01181 -0.01179 1.17469 D32 -3.08783 0.00628 0.00017 0.04143 0.04066 -3.04716 D33 -1.00051 0.00076 0.00000 -0.00217 -0.00118 -1.00169 D34 -3.01240 -0.00512 -0.00032 -0.04373 -0.04396 -3.05636 D35 -1.00351 0.00111 0.00001 0.00950 0.00850 -0.99502 D36 1.08380 -0.00441 -0.00016 -0.03410 -0.03335 1.05045 D37 0.95106 0.00236 0.00010 0.01598 0.01708 0.96814 D38 -1.20391 0.00313 0.00020 0.02678 0.02764 -1.17627 D39 3.06786 0.00279 0.00015 0.02076 0.02180 3.08966 D40 -1.05889 0.00132 -0.00023 0.01779 0.01713 -1.04176 D41 3.06932 0.00209 -0.00013 0.02859 0.02770 3.09702 D42 1.05791 0.00176 -0.00018 0.02257 0.02185 1.07976 D43 -3.11284 -0.00292 -0.00016 -0.02298 -0.02272 -3.13556 D44 1.01538 -0.00215 -0.00007 -0.01218 -0.01215 1.00322 D45 -0.99604 -0.00249 -0.00011 -0.01820 -0.01800 -1.01404 D46 -0.97001 0.00209 -0.00002 -0.00040 -0.00001 -0.97002 D47 -3.12098 0.00089 0.00004 0.00159 0.00155 -3.11943 D48 1.14485 0.00090 0.00001 0.00386 0.00390 1.14874 D49 1.16198 -0.00039 -0.00004 -0.02088 -0.02063 1.14135 D50 -0.98899 -0.00158 0.00002 -0.01890 -0.01907 -1.00806 D51 -3.00635 -0.00157 -0.00001 -0.01662 -0.01672 -3.02307 D52 -3.08728 0.00243 -0.00006 0.00752 0.00802 -3.07926 D53 1.04494 0.00123 0.00000 0.00951 0.00958 1.05452 D54 -0.97242 0.00125 -0.00003 0.01178 0.01192 -0.96050 Item Value Threshold Converged? Maximum Force 0.060720 0.000450 NO RMS Force 0.008988 0.000300 NO Maximum Displacement 0.214791 0.001800 NO RMS Displacement 0.050763 0.001200 NO Predicted change in Energy=-1.604965D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072477 0.000455 -0.028985 2 6 0 -0.092364 0.036211 1.502273 3 6 0 1.341931 -0.008406 2.109853 4 6 0 2.201810 1.283620 1.504988 5 6 0 2.186724 1.210922 -0.047433 6 6 0 0.758834 1.153441 -0.602137 7 1 0 0.803594 1.080410 -1.696108 8 1 0 0.251487 2.104432 -0.377712 9 1 0 2.768419 0.332727 -0.351750 10 1 0 2.707075 2.090090 -0.445658 11 1 0 1.665521 2.179014 1.846307 12 35 0 3.984089 1.366471 2.205267 13 35 0 2.215565 -1.683586 1.760691 14 1 0 1.294286 0.116790 3.199828 15 1 0 -0.588818 0.953549 1.849156 16 1 0 -0.656603 -0.808712 1.913588 17 1 0 0.330239 -0.963793 -0.364483 18 1 0 -1.097712 0.056866 -0.416184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531804 0.000000 3 C 2.564227 1.558315 0.000000 4 C 3.028526 2.611373 1.665709 0.000000 5 C 2.563115 2.995960 2.618075 1.554196 0.000000 6 C 1.532631 2.530075 3.007454 2.557167 1.532929 7 H 2.170968 3.481772 3.995081 3.499046 2.155972 8 H 2.157147 2.816046 3.441095 2.832322 2.156986 9 H 2.878415 3.421900 2.865437 2.161648 1.096451 10 H 3.502300 3.981170 3.577421 2.170417 1.096488 11 H 3.359089 2.792870 2.226876 1.098105 2.189773 12 Br 4.828417 4.345257 2.979998 1.916709 2.886065 13 Br 3.357689 2.889813 1.921296 2.978236 3.412964 14 H 3.508106 2.193396 1.098176 2.248905 3.540943 15 H 2.168503 1.099229 2.172813 2.831078 3.371487 16 H 2.183928 1.096102 2.161746 3.565856 4.001129 17 H 1.097504 2.159485 2.838771 3.471104 2.876880 18 H 1.097365 2.166017 3.512404 4.010320 3.500763 6 7 8 9 10 6 C 0.000000 7 H 1.097320 0.000000 8 H 1.100978 1.758299 0.000000 9 H 2.185107 2.495369 3.078078 0.000000 10 H 2.167358 2.491249 2.456570 1.760940 0.000000 11 H 2.805131 3.807697 2.636534 3.075161 2.519096 12 Br 4.281257 5.041637 4.598770 3.014103 3.030147 13 Br 3.969099 4.645729 4.772783 2.972133 4.398886 14 H 3.976970 5.013934 4.223380 3.851416 4.379436 15 H 2.804453 3.811011 2.643782 4.062074 4.173824 16 H 3.490326 4.327916 3.815899 4.262090 5.028262 17 H 2.173212 2.485167 3.069264 2.761493 3.870677 18 H 2.164213 2.510142 2.452416 3.876495 4.314078 11 12 13 14 15 11 H 0.000000 12 Br 2.482909 0.000000 13 Br 3.902507 3.553614 0.000000 14 H 2.494515 3.128242 2.482182 0.000000 15 H 2.565896 4.605301 3.850568 2.463851 0.000000 16 H 3.784612 5.133470 3.006349 2.513351 1.764740 17 H 4.067899 5.038289 2.930686 3.847253 3.069375 18 H 4.154255 5.866154 4.329638 4.335987 2.488931 16 17 18 16 H 0.000000 17 H 2.487471 0.000000 18 H 2.524210 1.755979 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 -2.459541 1.292739 -0.056801 2 6 0 -1.947207 0.577871 1.197353 3 6 0 -0.609258 -0.177727 0.937906 4 6 0 0.512823 0.926476 0.393612 5 6 0 -0.052805 1.631661 -0.870628 6 6 0 -1.417750 2.275671 -0.602211 7 1 0 -1.782295 2.738438 -1.527989 8 1 0 -1.288206 3.095388 0.121277 9 1 0 -0.113522 0.888989 -1.674964 10 1 0 0.662942 2.395504 -1.197026 11 1 0 0.630903 1.651801 1.209575 12 35 0 2.224587 0.127872 0.068241 13 35 0 -0.838230 -1.638385 -0.289052 14 1 0 -0.222927 -0.594869 1.877444 15 1 0 -1.784433 1.306781 2.003888 16 1 0 -2.677283 -0.151381 1.566975 17 1 0 -2.717014 0.547285 -0.820031 18 1 0 -3.388231 1.829895 0.173872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1597619 0.7205021 0.5053497 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 949.4727030491 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= 7.32D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379079/Gau-6696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998218 0.001421 0.003269 -0.059566 Ang= 6.84 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) = -5378.08549018 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 -0.001586162 -0.001123497 -0.001077132 2 6 0.010628381 -0.006417106 0.003355059 3 6 0.001938053 0.054250140 -0.006034574 4 6 -0.041055712 -0.036267217 -0.008563217 5 6 0.007492302 0.003279148 0.011652389 6 6 -0.001905663 0.001795131 -0.000937862 7 1 0.000072778 -0.000000742 0.000202493 8 1 0.000069095 -0.000191169 -0.000367470 9 1 -0.001355050 -0.000402314 -0.000241768 10 1 0.000453059 -0.000392341 0.000150965 11 1 0.003340607 -0.002339939 0.001097012 12 35 0.011559546 0.000586246 0.005740308 13 35 0.006742810 -0.010753880 -0.002299192 14 1 0.002127962 -0.003776624 -0.004262814 15 1 0.001784057 0.000552921 0.001011951 16 1 -0.001117190 0.000300283 -0.000958772 17 1 0.000923377 0.000751351 0.000662098 18 1 -0.000112251 0.000149609 0.000870526 ------------------------------------------------------------------- Cartesian Forces: Max 0.054250140 RMS 0.011253307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040374352 RMS 0.004826375 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= -2.15D-02 DEPred=-1.60D-02 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 8.4853D-01 1.0146D+00 Trust test= 1.34D+00 RLast= 3.38D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00670 0.00686 0.00788 0.02063 0.02161 Eigenvalues --- 0.03898 0.04137 0.04355 0.04666 0.04917 Eigenvalues --- 0.04928 0.05045 0.05584 0.05697 0.06191 Eigenvalues --- 0.06742 0.07882 0.08140 0.08196 0.08280 Eigenvalues --- 0.08505 0.08635 0.09185 0.10098 0.12211 Eigenvalues --- 0.13024 0.15068 0.15525 0.17304 0.18379 Eigenvalues --- 0.22628 0.28441 0.28959 0.29355 0.29844 Eigenvalues --- 0.30286 0.30827 0.32771 0.32777 0.32784 Eigenvalues --- 0.32815 0.32882 0.32910 0.32930 0.32953 Eigenvalues --- 0.32968 0.36224 7.25460 RFO step: Lambda=-7.16101360D-03 EMin= 6.70397977D-03 Quartic linear search produced a step of 0.62912. Iteration 1 RMS(Cart)= 0.03025188 RMS(Int)= 0.00294378 Iteration 2 RMS(Cart)= 0.00456196 RMS(Int)= 0.00063391 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00063390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89469 -0.00014 0.00429 -0.00087 0.00258 2.89727 R2 2.89625 -0.00014 0.00785 0.00018 0.00718 2.90343 R3 2.07398 -0.00053 -0.00362 -0.00024 -0.00386 2.07012 R4 2.07372 -0.00019 -0.00189 0.00007 -0.00183 2.07189 R5 2.94479 -0.01091 -0.05401 -0.01073 -0.06492 2.87987 R6 2.07724 -0.00002 -0.01022 0.00826 -0.00195 2.07529 R7 2.07133 -0.00002 -0.00422 0.00288 -0.00134 2.06999 R8 3.14773 -0.04037 -0.10949 -0.11762 -0.22625 2.92148 R9 3.63072 0.01286 0.02626 0.06426 0.09053 3.72125 R10 2.07525 -0.00476 -0.04492 0.01457 -0.03036 2.04489 R11 2.93700 -0.01102 -0.05124 -0.01547 -0.06586 2.87114 R12 2.07512 -0.00321 -0.04170 0.01950 -0.02221 2.05291 R13 3.62206 0.01288 0.02619 0.06400 0.09019 3.71225 R14 2.89682 0.00155 -0.00250 0.01309 0.01076 2.90757 R15 2.07199 -0.00032 -0.00234 -0.00045 -0.00279 2.06921 R16 2.07206 -0.00016 -0.00115 -0.00047 -0.00162 2.07044 R17 2.07363 -0.00020 -0.00540 0.00304 -0.00236 2.07127 R18 2.08055 -0.00027 -0.00090 -0.00104 -0.00194 2.07861 A1 1.94262 -0.00368 -0.00060 -0.00438 -0.00712 1.93550 A2 1.90801 0.00123 0.00138 -0.00829 -0.00652 1.90149 A3 1.91706 0.00041 -0.00625 0.00531 -0.00013 1.91694 A4 1.92581 0.00043 -0.00755 0.00204 -0.00491 1.92090 A5 1.91360 0.00190 0.00772 0.00202 0.01032 1.92392 A6 1.85472 -0.00010 0.00549 0.00370 0.00890 1.86361 A7 1.95750 0.00077 0.00301 0.00540 0.00686 1.96436 A8 1.91856 0.00053 0.01586 -0.01696 -0.00093 1.91763 A9 1.94315 -0.00079 0.00698 -0.01522 -0.00816 1.93499 A10 1.89289 -0.00241 -0.03468 0.01179 -0.02226 1.87063 A11 1.88118 0.00158 0.00014 0.02690 0.02743 1.90860 A12 1.86751 0.00026 0.00815 -0.01135 -0.00366 1.86385 A13 1.88741 0.00403 0.00858 0.01670 0.02586 1.91327 A14 1.95264 -0.00047 0.01610 -0.02413 -0.00853 1.94411 A15 1.92174 -0.00009 0.01574 0.00265 0.01679 1.93854 A16 1.95581 -0.00357 -0.05004 0.02673 -0.02345 1.93236 A17 1.86961 0.00058 0.00931 0.01762 0.02540 1.89501 A18 1.87497 -0.00048 0.00228 -0.03815 -0.03590 1.83907 A19 1.89803 0.00836 0.04315 0.02524 0.06951 1.96753 A20 1.84159 -0.00155 -0.02892 0.02866 -0.00284 1.83875 A21 1.96154 -0.00464 -0.03920 0.01460 -0.02622 1.93532 A22 1.92183 -0.00064 0.02253 -0.02018 0.00158 1.92341 A23 1.95626 -0.00193 -0.00981 0.00393 -0.00525 1.95100 A24 1.88107 0.00029 0.01298 -0.05250 -0.04092 1.84015 A25 1.95222 -0.00264 -0.02318 -0.00190 -0.02438 1.92784 A26 1.88551 0.00061 -0.00180 0.01450 0.01208 1.89759 A27 1.89722 0.00136 0.00028 0.01360 0.01399 1.91121 A28 1.94304 0.00024 0.00793 -0.01738 -0.00949 1.93355 A29 1.91845 0.00082 0.01415 -0.00367 0.00991 1.92836 A30 1.86464 -0.00026 0.00381 -0.00435 -0.00070 1.86394 A31 1.98027 -0.00509 -0.01753 -0.00583 -0.02352 1.95675 A32 1.92291 0.00215 0.01414 -0.00700 0.00720 1.93011 A33 1.90036 0.00093 0.00468 -0.00224 0.00233 1.90269 A34 1.90208 0.00125 -0.00906 0.02136 0.01262 1.91470 A35 1.89979 0.00185 0.01106 -0.00776 0.00320 1.90299 A36 1.85407 -0.00084 -0.00227 0.00183 -0.00057 1.85350 D1 -0.99627 0.00200 0.01579 0.02053 0.03628 -0.95999 D2 1.11106 -0.00018 -0.01511 0.02737 0.01199 1.12305 D3 -3.10584 -0.00001 0.00869 -0.00706 0.00184 -3.10399 D4 1.13558 0.00095 0.00682 0.01458 0.02118 1.15677 D5 -3.04027 -0.00123 -0.02409 0.02141 -0.00311 -3.04337 D6 -0.97398 -0.00106 -0.00028 -0.01302 -0.01325 -0.98723 D7 -3.11890 0.00176 0.01070 0.01728 0.02808 -3.09082 D8 -1.01157 -0.00041 -0.02021 0.02412 0.00379 -1.00778 D9 1.05472 -0.00025 0.00360 -0.01031 -0.00636 1.04836 D10 0.95284 0.00017 0.00468 -0.01695 -0.01260 0.94024 D11 3.09076 -0.00021 -0.00889 0.00147 -0.00763 3.08313 D12 -1.16561 0.00052 -0.00125 -0.00156 -0.00288 -1.16849 D13 -1.16868 0.00080 0.00856 -0.00489 0.00363 -1.16506 D14 0.96924 0.00042 -0.00501 0.01353 0.00859 0.97783 D15 2.99606 0.00115 0.00263 0.01051 0.01334 3.00940 D16 3.07748 -0.00045 0.00165 -0.01179 -0.01049 3.06699 D17 -1.06778 -0.00084 -0.01191 0.00664 -0.00553 -1.07331 D18 0.95904 -0.00011 -0.00428 0.00361 -0.00078 0.95826 D19 1.00877 -0.00235 -0.03106 -0.01372 -0.04523 0.96355 D20 -1.15334 -0.00035 0.01539 -0.04328 -0.02788 -1.18122 D21 3.04615 0.00061 -0.00713 0.01848 0.01155 3.05770 D22 -1.11334 -0.00186 -0.02903 -0.00393 -0.03330 -1.14664 D23 3.00773 0.00014 0.01743 -0.03349 -0.01596 2.99178 D24 0.92404 0.00110 -0.00510 0.02826 0.02347 0.94751 D25 -3.12945 -0.00175 -0.02031 -0.01075 -0.03146 3.12228 D26 0.99163 0.00025 0.02614 -0.04031 -0.01412 0.97751 D27 -1.09207 0.00121 0.00362 0.02145 0.02531 -1.06676 D28 -0.98551 -0.00004 -0.00019 0.00965 0.00965 -0.97586 D29 1.07582 0.00254 0.03281 0.01391 0.04655 1.12237 D30 3.12129 -0.00048 0.00648 -0.02417 -0.01647 3.10482 D31 1.17469 -0.00016 -0.00742 0.00865 0.00116 1.17585 D32 -3.04716 0.00242 0.02558 0.01290 0.03805 -3.00911 D33 -1.00169 -0.00060 -0.00074 -0.02517 -0.02496 -1.02666 D34 -3.05636 -0.00238 -0.02765 -0.01187 -0.04004 -3.09640 D35 -0.99502 0.00020 0.00534 -0.00761 -0.00315 -0.99817 D36 1.05045 -0.00281 -0.02098 -0.04569 -0.06617 0.98428 D37 0.96814 0.00132 0.01075 -0.01132 0.00057 0.96871 D38 -1.17627 0.00231 0.01739 0.00177 0.01989 -1.15637 D39 3.08966 0.00158 0.01371 -0.00792 0.00659 3.09625 D40 -1.04176 -0.00119 0.01078 -0.04884 -0.03837 -1.08013 D41 3.09702 -0.00021 0.01742 -0.03575 -0.01905 3.07797 D42 1.07976 -0.00094 0.01375 -0.04544 -0.03235 1.04741 D43 -3.13556 0.00014 -0.01429 0.02862 0.01514 -3.12042 D44 1.00322 0.00112 -0.00765 0.04171 0.03446 1.03768 D45 -1.01404 0.00039 -0.01132 0.03201 0.02115 -0.99288 D46 -0.97002 0.00132 0.00000 0.02359 0.02379 -0.94624 D47 -3.11943 0.00115 0.00098 0.02081 0.02161 -3.09781 D48 1.14874 0.00046 0.00245 0.01129 0.01358 1.16232 D49 1.14135 0.00044 -0.01298 0.02867 0.01613 1.15748 D50 -1.00806 0.00026 -0.01200 0.02589 0.01396 -0.99410 D51 -3.02307 -0.00043 -0.01052 0.01636 0.00592 -3.01715 D52 -3.07926 0.00079 0.00505 0.01016 0.01563 -3.06363 D53 1.05452 0.00062 0.00603 0.00738 0.01346 1.06797 D54 -0.96050 -0.00007 0.00750 -0.00214 0.00542 -0.95507 Item Value Threshold Converged? Maximum Force 0.040374 0.000450 NO RMS Force 0.004826 0.000300 NO Maximum Displacement 0.116495 0.001800 NO RMS Displacement 0.033933 0.001200 NO Predicted change in Energy=-9.344268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073265 0.004431 -0.028294 2 6 0 -0.067951 0.044638 1.504337 3 6 0 1.341502 0.053240 2.083838 4 6 0 2.143243 1.229963 1.481680 5 6 0 2.181086 1.198421 -0.036865 6 6 0 0.753557 1.161553 -0.609715 7 1 0 0.795662 1.093927 -1.702888 8 1 0 0.250300 2.112330 -0.380265 9 1 0 2.750680 0.319427 -0.356092 10 1 0 2.720500 2.077024 -0.407672 11 1 0 1.638146 2.128080 1.825811 12 35 0 3.947320 1.316220 2.254259 13 35 0 2.262577 -1.656426 1.757630 14 1 0 1.319060 0.166232 3.159800 15 1 0 -0.568643 0.956762 1.855576 16 1 0 -0.625717 -0.802123 1.918796 17 1 0 0.337876 -0.955115 -0.360366 18 1 0 -1.104334 0.051917 -0.398069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533168 0.000000 3 C 2.542646 1.523960 0.000000 4 C 2.948705 2.508962 1.545982 0.000000 5 C 2.551035 2.960521 2.552199 1.519344 0.000000 6 C 1.536430 2.528160 2.971408 2.511940 1.538620 7 H 2.178600 3.483264 3.964879 3.460629 2.169319 8 H 2.161438 2.815734 3.391515 2.797971 2.163582 9 H 2.860304 3.388420 2.830176 2.139033 1.094977 10 H 3.499241 3.944849 3.493559 2.149509 1.095632 11 H 3.297956 2.711981 2.111762 1.086354 2.151421 12 Br 4.805824 4.278049 2.900767 1.964437 2.895291 13 Br 3.377000 2.896401 1.969200 2.902005 3.372982 14 H 3.482627 2.163132 1.082111 2.151021 3.468021 15 H 2.168248 1.098194 2.125349 2.751139 3.346750 16 H 2.178736 1.095392 2.151473 3.462309 3.962944 17 H 1.095462 2.154372 2.828105 3.380392 2.853032 18 H 1.096399 2.166400 3.484534 3.932939 3.498417 6 7 8 9 10 6 C 0.000000 7 H 1.096071 0.000000 8 H 1.099951 1.756102 0.000000 9 H 2.182201 2.497159 3.076847 0.000000 10 H 2.178938 2.519735 2.470604 1.758613 0.000000 11 H 2.765585 3.772395 2.606364 3.044612 2.482447 12 Br 4.292597 5.063731 4.608955 3.039651 3.028165 13 Br 3.977747 4.657410 4.777382 2.934290 4.340147 14 H 3.939506 4.977981 4.178709 3.799277 4.282758 15 H 2.804962 3.813503 2.646693 4.039254 4.146774 16 H 3.485942 4.328038 3.814069 4.222919 4.989901 17 H 2.171462 2.492088 3.068759 2.728754 3.856553 18 H 2.174361 2.529490 2.465897 3.864513 4.327875 11 12 13 14 15 11 H 0.000000 12 Br 2.484949 0.000000 13 Br 3.836281 3.452771 0.000000 14 H 2.393782 3.008361 2.485636 0.000000 15 H 2.498557 4.547755 3.854109 2.426800 0.000000 16 H 3.704027 5.050998 3.016297 2.501991 1.760947 17 H 3.997019 5.002331 2.946561 3.822526 3.063894 18 H 4.096009 5.844015 4.347593 4.306313 2.486890 16 17 18 16 H 0.000000 17 H 2.479212 0.000000 18 H 2.515218 1.759404 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 -2.553707 1.113016 -0.040823 2 6 0 -1.948069 0.451767 1.202783 3 6 0 -0.567795 -0.137375 0.937813 4 6 0 0.362639 0.956793 0.365846 5 6 0 -0.198542 1.608880 -0.886458 6 6 0 -1.603173 2.175000 -0.614662 7 1 0 -2.014152 2.602302 -1.536552 8 1 0 -1.522377 3.007314 0.099914 9 1 0 -0.228503 0.863222 -1.687750 10 1 0 0.477650 2.404163 -1.219172 11 1 0 0.463145 1.692320 1.158981 12 35 0 2.173249 0.253395 0.072698 13 35 0 -0.666933 -1.676992 -0.285911 14 1 0 -0.127880 -0.522551 1.848351 15 1 0 -1.835260 1.195066 2.003291 16 1 0 -2.609075 -0.331586 1.589193 17 1 0 -2.752893 0.341495 -0.792565 18 1 0 -3.519826 1.565672 0.211780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1623324 0.7472618 0.5191325 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 957.8903836410 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= 7.31D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379079/Gau-6696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999306 0.002780 -0.000699 -0.037134 Ang= 4.27 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) = -5378.09449187 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 -0.000282229 0.001378746 -0.001047984 2 6 -0.004002451 -0.005642917 -0.002183325 3 6 0.006259189 0.013995400 -0.003706673 4 6 -0.008547866 -0.011588897 0.001281726 5 6 0.004324009 0.001225078 -0.003498478 6 6 -0.001842431 0.000015157 -0.000063430 7 1 0.000654562 -0.000440625 -0.000231641 8 1 -0.000020301 0.000318399 -0.000016229 9 1 -0.000595881 -0.000949345 -0.000586611 10 1 -0.000226590 0.000018510 0.000196704 11 1 0.000307975 0.006441227 0.002188724 12 35 0.003898156 0.002818663 0.001301858 13 35 0.000094641 -0.005919546 -0.000593683 14 1 0.000527445 -0.002878945 0.006214970 15 1 -0.000853607 0.001364126 0.000319573 16 1 -0.000161613 0.000095854 0.000169317 17 1 0.000591113 -0.000471500 -0.000086980 18 1 -0.000124122 0.000220615 0.000342160 ------------------------------------------------------------------- Cartesian Forces: Max 0.013995400 RMS 0.003623824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005866352 RMS 0.001527807 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= -9.00D-03 DEPred=-9.34D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 1.4270D+00 1.0403D+00 Trust test= 9.63D-01 RLast= 3.47D-01 DXMaxT set to 1.04D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.00676 0.00773 0.02043 0.02138 Eigenvalues --- 0.03859 0.04141 0.04177 0.04294 0.04861 Eigenvalues --- 0.04933 0.04959 0.05528 0.05748 0.06318 Eigenvalues --- 0.06535 0.08025 0.08099 0.08123 0.08337 Eigenvalues --- 0.08436 0.08591 0.09237 0.10441 0.12121 Eigenvalues --- 0.13185 0.15116 0.17301 0.18004 0.19352 Eigenvalues --- 0.22518 0.28493 0.28929 0.29450 0.29977 Eigenvalues --- 0.30296 0.31618 0.32771 0.32777 0.32787 Eigenvalues --- 0.32819 0.32883 0.32910 0.32936 0.32953 Eigenvalues --- 0.33014 0.37329 7.25465 RFO step: Lambda=-1.63853931D-03 EMin= 6.65177015D-03 Quartic linear search produced a step of 0.07261. Iteration 1 RMS(Cart)= 0.01646044 RMS(Int)= 0.00027014 Iteration 2 RMS(Cart)= 0.00030004 RMS(Int)= 0.00010391 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89727 0.00091 0.00019 0.00568 0.00578 2.90305 R2 2.90343 -0.00015 0.00052 0.00239 0.00282 2.90625 R3 2.07012 0.00065 -0.00028 0.00166 0.00138 2.07150 R4 2.07189 0.00002 -0.00013 -0.00025 -0.00038 2.07151 R5 2.87987 0.00529 -0.00471 0.01483 0.01012 2.88998 R6 2.07529 0.00163 -0.00014 0.00411 0.00397 2.07926 R7 2.06999 0.00007 -0.00010 -0.00035 -0.00045 2.06954 R8 2.92148 -0.00276 -0.01643 -0.01523 -0.03157 2.88992 R9 3.72125 0.00529 0.00657 0.03180 0.03837 3.75962 R10 2.04489 0.00586 -0.00220 0.01449 0.01228 2.05718 R11 2.87114 0.00408 -0.00478 0.00839 0.00371 2.87485 R12 2.05291 0.00587 -0.00161 0.01482 0.01321 2.06612 R13 3.71225 0.00422 0.00655 0.03153 0.03808 3.75032 R14 2.90757 0.00138 0.00078 0.00407 0.00484 2.91242 R15 2.06921 0.00062 -0.00020 0.00160 0.00140 2.07061 R16 2.07044 -0.00016 -0.00012 -0.00077 -0.00089 2.06955 R17 2.07127 0.00028 -0.00017 0.00021 0.00004 2.07132 R18 2.07861 0.00029 -0.00014 0.00079 0.00064 2.07925 A1 1.93550 0.00041 -0.00052 0.00818 0.00743 1.94293 A2 1.90149 0.00003 -0.00047 -0.00354 -0.00395 1.89754 A3 1.91694 -0.00047 -0.00001 -0.00328 -0.00322 1.91371 A4 1.92090 -0.00045 -0.00036 -0.00562 -0.00588 1.91502 A5 1.92392 0.00022 0.00075 0.00153 0.00233 1.92625 A6 1.86361 0.00026 0.00065 0.00238 0.00299 1.86660 A7 1.96436 -0.00028 0.00050 -0.00080 -0.00041 1.96395 A8 1.91763 -0.00022 -0.00007 -0.00177 -0.00185 1.91578 A9 1.93499 0.00031 -0.00059 0.00440 0.00383 1.93882 A10 1.87063 0.00001 -0.00162 -0.00432 -0.00588 1.86474 A11 1.90860 0.00028 0.00199 0.00207 0.00406 1.91267 A12 1.86385 -0.00009 -0.00027 0.00017 -0.00008 1.86377 A13 1.91327 0.00021 0.00188 0.00044 0.00224 1.91551 A14 1.94411 -0.00353 -0.00062 -0.03170 -0.03232 1.91179 A15 1.93854 0.00052 0.00122 0.01157 0.01221 1.95075 A16 1.93236 0.00285 -0.00170 0.01220 0.01036 1.94272 A17 1.89501 0.00097 0.00184 0.02884 0.03028 1.92529 A18 1.83907 -0.00093 -0.00261 -0.02015 -0.02285 1.81623 A19 1.96753 0.00004 0.00505 0.00660 0.01162 1.97915 A20 1.83875 0.00123 -0.00021 0.01741 0.01704 1.85579 A21 1.93532 0.00212 -0.00190 0.01679 0.01483 1.95015 A22 1.92341 0.00002 0.00011 0.00117 0.00088 1.92429 A23 1.95100 -0.00161 -0.00038 -0.00974 -0.01035 1.94066 A24 1.84015 -0.00177 -0.00297 -0.03346 -0.03656 1.80359 A25 1.92784 0.00004 -0.00177 -0.01124 -0.01292 1.91492 A26 1.89759 0.00025 0.00088 0.00531 0.00604 1.90363 A27 1.91121 0.00008 0.00102 0.00189 0.00288 1.91409 A28 1.93355 -0.00048 -0.00069 -0.00409 -0.00477 1.92879 A29 1.92836 -0.00014 0.00072 0.00232 0.00299 1.93135 A30 1.86394 0.00027 -0.00005 0.00653 0.00647 1.87041 A31 1.95675 -0.00001 -0.00171 -0.00111 -0.00283 1.95392 A32 1.93011 0.00025 0.00052 -0.00016 0.00035 1.93046 A33 1.90269 -0.00002 0.00017 0.00443 0.00458 1.90727 A34 1.91470 -0.00056 0.00092 -0.00837 -0.00745 1.90726 A35 1.90299 0.00019 0.00023 0.00280 0.00302 1.90601 A36 1.85350 0.00016 -0.00004 0.00278 0.00274 1.85624 D1 -0.95999 0.00057 0.00263 0.01920 0.02180 -0.93820 D2 1.12305 0.00025 0.00087 0.01204 0.01287 1.13592 D3 -3.10399 0.00018 0.00013 0.01383 0.01395 -3.09005 D4 1.15677 0.00028 0.00154 0.01507 0.01657 1.17334 D5 -3.04337 -0.00004 -0.00023 0.00791 0.00765 -3.03573 D6 -0.98723 -0.00011 -0.00096 0.00970 0.00872 -0.97851 D7 -3.09082 0.00034 0.00204 0.01405 0.01609 -3.07473 D8 -1.00778 0.00002 0.00027 0.00688 0.00717 -1.00061 D9 1.04836 -0.00004 -0.00046 0.00868 0.00824 1.05660 D10 0.94024 0.00040 -0.00091 -0.00165 -0.00260 0.93764 D11 3.08313 -0.00015 -0.00055 -0.01336 -0.01392 3.06920 D12 -1.16849 0.00017 -0.00021 -0.00746 -0.00768 -1.17617 D13 -1.16506 0.00040 0.00026 0.00117 0.00143 -1.16363 D14 0.97783 -0.00014 0.00062 -0.01053 -0.00989 0.96794 D15 3.00940 0.00018 0.00097 -0.00464 -0.00365 3.00575 D16 3.06699 0.00022 -0.00076 0.00074 -0.00006 3.06693 D17 -1.07331 -0.00032 -0.00040 -0.01097 -0.01138 -1.08469 D18 0.95826 0.00000 -0.00006 -0.00507 -0.00514 0.95312 D19 0.96355 -0.00045 -0.00328 -0.01717 -0.02050 0.94305 D20 -1.18122 -0.00183 -0.00202 -0.01148 -0.01356 -1.19478 D21 3.05770 0.00123 0.00084 0.02636 0.02720 3.08490 D22 -1.14664 -0.00001 -0.00242 -0.01160 -0.01405 -1.16069 D23 2.99178 -0.00139 -0.00116 -0.00591 -0.00711 2.98467 D24 0.94751 0.00167 0.00170 0.03193 0.03365 0.98116 D25 3.12228 -0.00005 -0.00228 -0.01054 -0.01285 3.10942 D26 0.97751 -0.00142 -0.00103 -0.00486 -0.00591 0.97160 D27 -1.06676 0.00163 0.00184 0.03298 0.03485 -1.03191 D28 -0.97586 0.00055 0.00070 -0.00725 -0.00646 -0.98232 D29 1.12237 0.00139 0.00338 0.00911 0.01273 1.13510 D30 3.10482 0.00097 -0.00120 -0.01279 -0.01389 3.09093 D31 1.17585 -0.00184 0.00008 -0.03879 -0.03881 1.13704 D32 -3.00911 -0.00100 0.00276 -0.02243 -0.01961 -3.02872 D33 -1.02666 -0.00142 -0.00181 -0.04434 -0.04624 -1.07290 D34 -3.09640 -0.00083 -0.00291 -0.03969 -0.04277 -3.13917 D35 -0.99817 0.00001 -0.00023 -0.02334 -0.02358 -1.02175 D36 0.98428 -0.00041 -0.00480 -0.04524 -0.05021 0.93408 D37 0.96871 0.00015 0.00004 0.01801 0.01816 0.98687 D38 -1.15637 0.00056 0.00144 0.02672 0.02826 -1.12811 D39 3.09625 0.00005 0.00048 0.01486 0.01542 3.11167 D40 -1.08013 -0.00144 -0.00279 -0.00878 -0.01151 -1.09164 D41 3.07797 -0.00103 -0.00138 -0.00007 -0.00140 3.07657 D42 1.04741 -0.00154 -0.00235 -0.01192 -0.01425 1.03316 D43 -3.12042 0.00174 0.00110 0.03798 0.03904 -3.08138 D44 1.03768 0.00215 0.00250 0.04669 0.04914 1.08683 D45 -0.99288 0.00164 0.00154 0.03484 0.03630 -0.95658 D46 -0.94624 0.00010 0.00173 -0.00696 -0.00521 -0.95145 D47 -3.09781 0.00018 0.00157 0.00006 0.00160 -3.09622 D48 1.16232 0.00019 0.00099 -0.00020 0.00077 1.16310 D49 1.15748 0.00012 0.00117 -0.01041 -0.00916 1.14831 D50 -0.99410 0.00020 0.00101 -0.00340 -0.00235 -0.99646 D51 -3.01715 0.00022 0.00043 -0.00365 -0.00318 -3.02033 D52 -3.06363 0.00007 0.00113 -0.00341 -0.00225 -3.06588 D53 1.06797 0.00015 0.00098 0.00360 0.00456 1.07253 D54 -0.95507 0.00016 0.00039 0.00335 0.00374 -0.95134 Item Value Threshold Converged? Maximum Force 0.005866 0.000450 NO RMS Force 0.001528 0.000300 NO Maximum Displacement 0.107006 0.001800 NO RMS Displacement 0.016514 0.001200 NO Predicted change in Energy=-9.518975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076289 0.010694 -0.027825 2 6 0 -0.070302 0.038950 1.508129 3 6 0 1.344524 0.064991 2.088120 4 6 0 2.130730 1.227575 1.480693 5 6 0 2.186642 1.190338 -0.039128 6 6 0 0.755953 1.164728 -0.611596 7 1 0 0.804612 1.091080 -1.704129 8 1 0 0.259188 2.120535 -0.387318 9 1 0 2.742629 0.300640 -0.355221 10 1 0 2.735351 2.062844 -0.409303 11 1 0 1.636997 2.142558 1.818975 12 35 0 3.949200 1.372845 2.262130 13 35 0 2.240307 -1.676089 1.735491 14 1 0 1.334395 0.142106 3.173949 15 1 0 -0.578132 0.947243 1.865564 16 1 0 -0.620320 -0.813799 1.920032 17 1 0 0.334587 -0.948482 -0.363676 18 1 0 -1.108474 0.061743 -0.393388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536226 0.000000 3 C 2.549291 1.529314 0.000000 4 C 2.937236 2.501624 1.529277 0.000000 5 C 2.551969 2.968753 2.549658 1.521305 0.000000 6 C 1.537924 2.538368 2.973938 2.504324 1.541184 7 H 2.180187 3.491570 3.965542 3.452581 2.166123 8 H 2.166382 2.834481 3.395735 2.790970 2.168314 9 H 2.852640 3.384248 2.824915 2.145742 1.095718 10 H 3.501737 3.955298 3.487540 2.152980 1.095161 11 H 3.300130 2.727024 2.115245 1.093344 2.159023 12 Br 4.827413 4.301650 2.919777 1.984586 2.904429 13 Br 3.364691 2.886514 1.989507 2.916881 3.371729 14 H 3.501236 2.181460 1.088610 2.163217 3.485538 15 H 2.171150 1.100294 2.127088 2.750390 3.366144 16 H 2.184011 1.095154 2.158967 3.453766 3.966599 17 H 1.096191 2.154672 2.838733 3.370912 2.847805 18 H 1.096197 2.166585 3.489283 3.919667 3.501003 6 7 8 9 10 6 C 0.000000 7 H 1.096093 0.000000 8 H 1.100292 1.758197 0.000000 9 H 2.181573 2.490033 3.079047 0.000000 10 H 2.183014 2.519654 2.476933 1.763048 0.000000 11 H 2.764067 3.769712 2.601263 3.056503 2.485549 12 Br 4.300982 5.069422 4.603782 3.075055 3.014313 13 Br 3.972704 4.642138 4.779698 2.920764 4.338759 14 H 3.963673 4.997686 4.213416 3.803064 4.300186 15 H 2.821951 3.830846 2.674547 4.046904 4.171181 16 H 3.495402 4.335152 3.835064 4.210484 4.996138 17 H 2.169026 2.485469 3.070035 2.712756 3.851472 18 H 2.177218 2.537219 2.471672 3.858695 4.333550 11 12 13 14 15 11 H 0.000000 12 Br 2.476919 0.000000 13 Br 3.866914 3.534638 0.000000 14 H 2.435022 3.030403 2.489111 0.000000 15 H 2.517488 4.564552 3.852582 2.453135 0.000000 16 H 3.720986 5.077298 2.993458 2.511368 1.762389 17 H 4.001845 5.034764 2.927061 3.834551 3.065345 18 H 4.094136 5.860959 4.332035 4.324345 2.483594 16 17 18 16 H 0.000000 17 H 2.478973 0.000000 18 H 2.521266 1.761778 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 -2.493282 1.231849 -0.025169 2 6 0 -1.914221 0.536625 1.216339 3 6 0 -0.554744 -0.109333 0.945491 4 6 0 0.402917 0.928651 0.358837 5 6 0 -0.124817 1.591442 -0.904719 6 6 0 -1.494073 2.238701 -0.619342 7 1 0 -1.888764 2.673465 -1.544880 8 1 0 -1.359813 3.074873 0.083107 9 1 0 -0.213888 0.836967 -1.694296 10 1 0 0.592025 2.342018 -1.254221 11 1 0 0.561980 1.676502 1.140386 12 35 0 2.216140 0.175356 0.070131 13 35 0 -0.786205 -1.656040 -0.284249 14 1 0 -0.129946 -0.548870 1.846284 15 1 0 -1.762633 1.273877 2.018914 16 1 0 -2.607552 -0.216501 1.605515 17 1 0 -2.738802 0.469051 -0.773161 18 1 0 -3.431012 1.734966 0.237862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1610617 0.7273418 0.5102586 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 951.6669669604 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= 7.32D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379079/Gau-6696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 0.001611 -0.002363 0.023866 Ang= 2.75 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) = -5378.09543765 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 0.000553178 0.000494253 -0.000287370 2 6 -0.002843539 -0.000809043 -0.001017797 3 6 0.002384103 0.002779939 -0.000527742 4 6 -0.000608706 -0.001588078 0.002074529 5 6 0.001005584 0.000510567 -0.001949130 6 6 -0.000840862 -0.000218835 0.000120714 7 1 -0.000211784 -0.000446845 -0.000265377 8 1 0.000219589 -0.000054798 -0.000012883 9 1 -0.000364038 -0.000105798 0.000215368 10 1 -0.000336978 -0.000041308 0.000344132 11 1 0.000303273 0.001493870 0.000194186 12 35 -0.000058772 -0.000369054 0.000021336 13 35 0.001157739 -0.001307370 0.000360876 14 1 0.000121730 -0.000884909 0.000956573 15 1 -0.000736925 0.000387639 -0.000237082 16 1 0.000363378 0.000021617 -0.000053852 17 1 -0.000024973 -0.000061930 -0.000061189 18 1 -0.000081995 0.000200082 0.000124709 ------------------------------------------------------------------- Cartesian Forces: Max 0.002843539 RMS 0.000925723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003182889 RMS 0.000499481 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= -9.46D-04 DEPred=-9.52D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.7495D+00 5.4183D-01 Trust test= 9.94D-01 RLast= 1.81D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00662 0.00690 0.00807 0.02054 0.02113 Eigenvalues --- 0.03639 0.03942 0.04105 0.04379 0.04830 Eigenvalues --- 0.04935 0.05068 0.05551 0.05811 0.06377 Eigenvalues --- 0.06539 0.07932 0.08164 0.08235 0.08323 Eigenvalues --- 0.08423 0.08602 0.09230 0.10594 0.12151 Eigenvalues --- 0.13263 0.15452 0.17746 0.18118 0.19263 Eigenvalues --- 0.22450 0.28517 0.28905 0.29230 0.30006 Eigenvalues --- 0.30358 0.30494 0.32772 0.32777 0.32799 Eigenvalues --- 0.32826 0.32887 0.32910 0.32951 0.32957 Eigenvalues --- 0.32975 0.35683 7.25466 RFO step: Lambda=-2.17482354D-04 EMin= 6.62040215D-03 Quartic linear search produced a step of 0.12166. Iteration 1 RMS(Cart)= 0.01146138 RMS(Int)= 0.00009305 Iteration 2 RMS(Cart)= 0.00009300 RMS(Int)= 0.00002965 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90305 -0.00006 0.00070 -0.00067 0.00001 2.90306 R2 2.90625 -0.00059 0.00034 -0.00213 -0.00179 2.90447 R3 2.07150 0.00005 0.00017 0.00004 0.00021 2.07171 R4 2.07151 0.00005 -0.00005 0.00011 0.00006 2.07157 R5 2.88998 0.00318 0.00123 0.01092 0.01216 2.90214 R6 2.07926 0.00059 0.00048 0.00179 0.00227 2.08153 R7 2.06954 -0.00022 -0.00005 -0.00087 -0.00092 2.06862 R8 2.88992 -0.00079 -0.00384 -0.00635 -0.01019 2.87972 R9 3.75962 0.00161 0.00467 0.00648 0.01115 3.77077 R10 2.05718 0.00089 0.00149 0.00185 0.00335 2.06052 R11 2.87485 0.00179 0.00045 0.00565 0.00613 2.88098 R12 2.06612 0.00116 0.00161 0.00294 0.00455 2.07067 R13 3.75032 -0.00007 0.00463 0.00620 0.01083 3.76116 R14 2.91242 0.00082 0.00059 0.00231 0.00290 2.91532 R15 2.07061 -0.00016 0.00017 -0.00063 -0.00046 2.07015 R16 2.06955 -0.00032 -0.00011 -0.00115 -0.00126 2.06830 R17 2.07132 0.00028 0.00001 0.00080 0.00081 2.07212 R18 2.07925 -0.00014 0.00008 -0.00053 -0.00045 2.07880 A1 1.94293 0.00044 0.00090 0.00188 0.00273 1.94567 A2 1.89754 0.00002 -0.00048 0.00093 0.00045 1.89798 A3 1.91371 -0.00034 -0.00039 -0.00279 -0.00315 1.91056 A4 1.91502 -0.00033 -0.00072 0.00008 -0.00061 1.91441 A5 1.92625 0.00007 0.00028 -0.00102 -0.00073 1.92552 A6 1.86660 0.00012 0.00036 0.00090 0.00126 1.86786 A7 1.96395 -0.00016 -0.00005 0.00218 0.00208 1.96603 A8 1.91578 -0.00024 -0.00023 -0.00421 -0.00444 1.91134 A9 1.93882 0.00008 0.00047 0.00024 0.00074 1.93955 A10 1.86474 0.00035 -0.00072 0.00411 0.00342 1.86816 A11 1.91267 0.00000 0.00049 -0.00257 -0.00207 1.91059 A12 1.86377 0.00000 -0.00001 0.00027 0.00025 1.86402 A13 1.91551 -0.00004 0.00027 0.00764 0.00783 1.92334 A14 1.91179 0.00046 -0.00393 0.00326 -0.00065 1.91114 A15 1.95075 0.00007 0.00149 0.00076 0.00208 1.95283 A16 1.94272 -0.00027 0.00126 -0.00477 -0.00352 1.93921 A17 1.92529 0.00032 0.00368 0.00546 0.00906 1.93435 A18 1.81623 -0.00057 -0.00278 -0.01346 -0.01623 1.79999 A19 1.97915 -0.00038 0.00141 0.00071 0.00208 1.98122 A20 1.85579 0.00090 0.00207 0.01125 0.01328 1.86907 A21 1.95015 -0.00046 0.00180 -0.00727 -0.00545 1.94470 A22 1.92429 -0.00041 0.00011 0.00136 0.00135 1.92565 A23 1.94066 0.00050 -0.00126 -0.00331 -0.00461 1.93605 A24 1.80359 -0.00012 -0.00445 -0.00214 -0.00658 1.79701 A25 1.91492 0.00031 -0.00157 0.00223 0.00065 1.91558 A26 1.90363 -0.00016 0.00074 -0.00249 -0.00176 1.90187 A27 1.91409 -0.00016 0.00035 -0.00122 -0.00088 1.91321 A28 1.92879 -0.00025 -0.00058 -0.00385 -0.00443 1.92436 A29 1.93135 0.00001 0.00036 0.00151 0.00188 1.93323 A30 1.87041 0.00025 0.00079 0.00375 0.00454 1.87495 A31 1.95392 -0.00011 -0.00034 -0.00012 -0.00047 1.95345 A32 1.93046 -0.00032 0.00004 -0.00508 -0.00505 1.92540 A33 1.90727 0.00021 0.00056 0.00283 0.00340 1.91066 A34 1.90726 0.00023 -0.00091 0.00103 0.00013 1.90739 A35 1.90601 -0.00006 0.00037 -0.00005 0.00030 1.90630 A36 1.85624 0.00006 0.00033 0.00153 0.00187 1.85811 D1 -0.93820 0.00021 0.00265 0.00963 0.01226 -0.92593 D2 1.13592 0.00038 0.00157 0.01336 0.01491 1.15083 D3 -3.09005 0.00028 0.00170 0.01121 0.01289 -3.07715 D4 1.17334 0.00009 0.00202 0.01153 0.01353 1.18687 D5 -3.03573 0.00026 0.00093 0.01526 0.01617 -3.01955 D6 -0.97851 0.00016 0.00106 0.01310 0.01416 -0.96435 D7 -3.07473 0.00006 0.00196 0.01158 0.01353 -3.06120 D8 -1.00061 0.00023 0.00087 0.01531 0.01618 -0.98444 D9 1.05660 0.00012 0.00100 0.01316 0.01416 1.07077 D10 0.93764 0.00012 -0.00032 0.00196 0.00161 0.93926 D11 3.06920 0.00010 -0.00169 -0.00042 -0.00213 3.06708 D12 -1.17617 0.00011 -0.00093 0.00018 -0.00077 -1.17694 D13 -1.16363 0.00002 0.00017 -0.00047 -0.00031 -1.16393 D14 0.96794 0.00001 -0.00120 -0.00285 -0.00405 0.96389 D15 3.00575 0.00002 -0.00044 -0.00225 -0.00269 3.00305 D16 3.06693 0.00003 -0.00001 -0.00101 -0.00104 3.06589 D17 -1.08469 0.00002 -0.00139 -0.00339 -0.00478 -1.08948 D18 0.95312 0.00003 -0.00063 -0.00279 -0.00343 0.94969 D19 0.94305 -0.00015 -0.00249 -0.01533 -0.01785 0.92520 D20 -1.19478 -0.00008 -0.00165 -0.01648 -0.01814 -1.21291 D21 3.08490 0.00029 0.00331 -0.00246 0.00085 3.08575 D22 -1.16069 0.00002 -0.00171 -0.01414 -0.01587 -1.17656 D23 2.98467 0.00008 -0.00086 -0.01529 -0.01615 2.96852 D24 0.98116 0.00046 0.00409 -0.00127 0.00283 0.98399 D25 3.10942 -0.00016 -0.00156 -0.01537 -0.01696 3.09247 D26 0.97160 -0.00010 -0.00072 -0.01652 -0.01724 0.95436 D27 -1.03191 0.00027 0.00424 -0.00250 0.00174 -1.03017 D28 -0.98232 0.00026 -0.00079 0.01546 0.01469 -0.96763 D29 1.13510 0.00014 0.00155 0.02528 0.02691 1.16201 D30 3.09093 0.00027 -0.00169 0.02546 0.02379 3.11472 D31 1.13704 0.00064 -0.00472 0.02159 0.01684 1.15388 D32 -3.02872 0.00051 -0.00239 0.03141 0.02906 -2.99966 D33 -1.07290 0.00065 -0.00563 0.03159 0.02594 -1.04696 D34 -3.13917 -0.00002 -0.00520 0.00559 0.00031 -3.13886 D35 -1.02175 -0.00015 -0.00287 0.01541 0.01253 -1.00922 D36 0.93408 -0.00001 -0.00611 0.01558 0.00941 0.94349 D37 0.98687 0.00022 0.00221 -0.00581 -0.00360 0.98327 D38 -1.12811 0.00045 0.00344 -0.00090 0.00254 -1.12557 D39 3.11167 0.00033 0.00188 -0.00329 -0.00141 3.11026 D40 -1.09164 -0.00039 -0.00140 -0.02158 -0.02297 -1.11461 D41 3.07657 -0.00017 -0.00017 -0.01667 -0.01683 3.05973 D42 1.03316 -0.00028 -0.00173 -0.01905 -0.02078 1.01238 D43 -3.08138 -0.00029 0.00475 -0.01786 -0.01312 -3.09450 D44 1.08683 -0.00007 0.00598 -0.01295 -0.00699 1.07984 D45 -0.95658 -0.00019 0.00442 -0.01533 -0.01093 -0.96752 D46 -0.95145 -0.00007 -0.00063 -0.00318 -0.00383 -0.95527 D47 -3.09622 0.00026 0.00019 0.00265 0.00283 -3.09339 D48 1.16310 0.00009 0.00009 0.00027 0.00035 1.16344 D49 1.14831 -0.00023 -0.00111 -0.00727 -0.00838 1.13993 D50 -0.99646 0.00009 -0.00029 -0.00144 -0.00173 -0.99819 D51 -3.02033 -0.00008 -0.00039 -0.00382 -0.00421 -3.02454 D52 -3.06588 -0.00007 -0.00027 -0.00410 -0.00438 -3.07025 D53 1.07253 0.00025 0.00055 0.00173 0.00228 1.07481 D54 -0.95134 0.00008 0.00045 -0.00065 -0.00020 -0.95154 Item Value Threshold Converged? Maximum Force 0.003183 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.050407 0.001800 NO RMS Displacement 0.011461 0.001200 NO Predicted change in Energy=-1.204760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077906 0.012232 -0.031952 2 6 0 -0.074597 0.033315 1.504131 3 6 0 1.343598 0.076157 2.091843 4 6 0 2.130970 1.229930 1.482685 5 6 0 2.184844 1.192423 -0.040448 6 6 0 0.752283 1.168146 -0.612428 7 1 0 0.799911 1.091413 -1.705223 8 1 0 0.256583 2.124286 -0.388374 9 1 0 2.734219 0.298534 -0.355431 10 1 0 2.735636 2.062944 -0.410237 11 1 0 1.658707 2.157832 1.824205 12 35 0 3.960991 1.349539 2.256041 13 35 0 2.254221 -1.668470 1.762166 14 1 0 1.330781 0.147214 3.179832 15 1 0 -0.599118 0.933832 1.860837 16 1 0 -0.612567 -0.828510 1.911734 17 1 0 0.333683 -0.945264 -0.372061 18 1 0 -1.110639 0.064947 -0.395820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536232 0.000000 3 C 2.556417 1.535747 0.000000 4 C 2.942116 2.509357 1.523883 0.000000 5 C 2.552050 2.972261 2.549590 1.524547 0.000000 6 C 1.536979 2.539960 2.975765 2.508803 1.542719 7 H 2.176012 3.490601 3.967878 3.457407 2.167884 8 H 2.167876 2.839615 3.395278 2.795364 2.169703 9 H 2.845111 3.379018 2.823549 2.147109 1.095475 10 H 3.502076 3.960001 3.485039 2.154689 1.094496 11 H 3.326371 2.760501 2.122332 1.095751 2.164663 12 Br 4.830734 4.310892 2.915340 1.990318 2.907447 13 Br 3.388574 2.895867 1.995406 2.914451 3.382151 14 H 3.509725 2.189985 1.090381 2.166306 3.491717 15 H 2.168792 1.101496 2.136145 2.772012 3.381153 16 H 2.184176 1.094666 2.162740 3.456624 3.964933 17 H 1.096302 2.155088 2.852026 3.376654 2.847187 18 H 1.096229 2.164301 3.494550 3.923519 3.501101 6 7 8 9 10 6 C 0.000000 7 H 1.096521 0.000000 8 H 1.100055 1.759581 0.000000 9 H 2.179528 2.488403 3.077846 0.000000 10 H 2.185230 2.523469 2.479908 1.765261 0.000000 11 H 2.781773 3.785716 2.619653 3.060151 2.482239 12 Br 4.307763 5.074513 4.616905 3.070727 3.019848 13 Br 3.992606 4.664200 4.795871 2.929799 4.344485 14 H 3.969659 5.003708 4.218389 3.806654 4.304908 15 H 2.828114 3.833914 2.684837 4.052972 4.189660 16 H 3.495832 4.331694 3.842515 4.196575 4.996250 17 H 2.167834 2.478456 3.070561 2.703680 3.849695 18 H 2.175879 2.533450 2.471887 3.852159 4.334286 11 12 13 14 15 11 H 0.000000 12 Br 2.477970 0.000000 13 Br 3.872864 3.502194 0.000000 14 H 2.447008 3.035948 2.481779 0.000000 15 H 2.568519 4.596041 3.863063 2.466379 0.000000 16 H 3.752944 5.077389 2.991049 2.517282 1.763129 17 H 4.025975 5.032932 2.960813 3.847551 3.063814 18 H 4.120432 5.865491 4.357054 4.330426 2.471663 16 17 18 16 H 0.000000 17 H 2.474821 0.000000 18 H 2.524113 1.762713 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 -2.532111 1.179135 -0.037942 2 6 0 -1.950114 0.484767 1.202679 3 6 0 -0.559344 -0.114367 0.947103 4 6 0 0.372087 0.944987 0.370539 5 6 0 -0.165953 1.604774 -0.894149 6 6 0 -1.554252 2.216053 -0.613179 7 1 0 -1.955302 2.644855 -1.539271 8 1 0 -1.445904 3.050517 0.095378 9 1 0 -0.236483 0.851489 -1.686395 10 1 0 0.534930 2.373543 -1.234264 11 1 0 0.530424 1.695086 1.153451 12 35 0 2.201098 0.219513 0.070925 13 35 0 -0.722688 -1.675205 -0.285272 14 1 0 -0.134307 -0.554676 1.849546 15 1 0 -1.840919 1.217985 2.017393 16 1 0 -2.622643 -0.297422 1.568983 17 1 0 -2.752536 0.418815 -0.796365 18 1 0 -3.483491 1.656933 0.223403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1538019 0.7338165 0.5113301 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 951.9396548756 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= 7.32D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379079/Gau-6696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.001192 0.001714 -0.012970 Ang= -1.51 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) = -5378.09553123 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 0.000672108 0.000002508 0.000375707 2 6 -0.000455841 0.000607447 0.000006370 3 6 -0.000643362 -0.000524166 0.000640009 4 6 0.001544857 0.001253583 0.000860321 5 6 -0.000451407 -0.000221714 -0.000453991 6 6 0.000051129 -0.000183867 0.000017521 7 1 -0.000021409 0.000013481 -0.000024874 8 1 0.000030750 -0.000041612 0.000009751 9 1 0.000050938 0.000013424 0.000155249 10 1 -0.000090930 0.000043338 0.000136265 11 1 0.000090225 -0.000434256 -0.000302719 12 35 -0.000767858 0.000310222 -0.000320204 13 35 -0.000052966 -0.000823389 -0.000548954 14 1 -0.000363161 0.000277381 -0.000493225 15 1 0.000133629 -0.000087696 0.000010579 16 1 0.000304271 -0.000082524 0.000064948 17 1 0.000002182 -0.000099510 -0.000102945 18 1 -0.000033156 -0.000022649 -0.000029808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544857 RMS 0.000434290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028956 RMS 0.000243165 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= -9.36D-05 DEPred=-1.20D-04 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.7495D+00 3.0569D-01 Trust test= 7.77D-01 RLast= 1.02D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00670 0.00687 0.00893 0.02022 0.02124 Eigenvalues --- 0.03549 0.04052 0.04233 0.04381 0.04761 Eigenvalues --- 0.04935 0.05048 0.05561 0.05822 0.06405 Eigenvalues --- 0.06543 0.07941 0.08190 0.08276 0.08340 Eigenvalues --- 0.08543 0.08684 0.09073 0.10646 0.12111 Eigenvalues --- 0.13253 0.15334 0.17465 0.18063 0.20965 Eigenvalues --- 0.22294 0.27875 0.28704 0.29076 0.29992 Eigenvalues --- 0.30426 0.30672 0.32771 0.32780 0.32811 Eigenvalues --- 0.32829 0.32895 0.32911 0.32933 0.32952 Eigenvalues --- 0.32986 0.36482 7.25139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.31583991D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74734 0.25266 Iteration 1 RMS(Cart)= 0.00476080 RMS(Int)= 0.00001570 Iteration 2 RMS(Cart)= 0.00001569 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90306 -0.00026 0.00000 -0.00094 -0.00094 2.90211 R2 2.90447 -0.00027 0.00045 -0.00122 -0.00077 2.90370 R3 2.07171 0.00011 -0.00005 0.00029 0.00024 2.07195 R4 2.07157 0.00005 -0.00002 0.00016 0.00014 2.07172 R5 2.90214 -0.00046 -0.00307 0.00216 -0.00091 2.90123 R6 2.08153 -0.00013 -0.00057 0.00031 -0.00026 2.08127 R7 2.06862 -0.00006 0.00023 -0.00038 -0.00015 2.06847 R8 2.87972 0.00103 0.00258 0.00145 0.00403 2.88375 R9 3.77077 0.00079 -0.00282 0.00147 -0.00135 3.76942 R10 2.06052 -0.00047 -0.00085 -0.00023 -0.00108 2.05944 R11 2.88098 0.00016 -0.00155 0.00253 0.00098 2.88196 R12 2.07067 -0.00051 -0.00115 -0.00003 -0.00118 2.06949 R13 3.76116 -0.00081 -0.00274 0.00122 -0.00152 3.75964 R14 2.91532 -0.00029 -0.00073 0.00037 -0.00036 2.91495 R15 2.07015 -0.00003 0.00012 -0.00022 -0.00011 2.07004 R16 2.06830 -0.00006 0.00032 -0.00047 -0.00015 2.06815 R17 2.07212 0.00002 -0.00020 0.00032 0.00012 2.07224 R18 2.07880 -0.00004 0.00011 -0.00023 -0.00012 2.07868 A1 1.94567 0.00022 -0.00069 0.00078 0.00009 1.94575 A2 1.89798 -0.00001 -0.00011 0.00090 0.00079 1.89878 A3 1.91056 -0.00009 0.00080 -0.00124 -0.00045 1.91011 A4 1.91441 -0.00004 0.00015 0.00037 0.00052 1.91493 A5 1.92552 -0.00010 0.00018 -0.00079 -0.00061 1.92491 A6 1.86786 0.00001 -0.00032 -0.00002 -0.00034 1.86752 A7 1.96603 -0.00019 -0.00053 -0.00228 -0.00281 1.96322 A8 1.91134 0.00019 0.00112 0.00143 0.00255 1.91389 A9 1.93955 0.00009 -0.00019 0.00016 -0.00004 1.93951 A10 1.86816 0.00007 -0.00086 0.00248 0.00161 1.86978 A11 1.91059 -0.00018 0.00052 -0.00311 -0.00259 1.90800 A12 1.86402 0.00003 -0.00006 0.00165 0.00159 1.86561 A13 1.92334 0.00017 -0.00198 0.00025 -0.00173 1.92161 A14 1.91114 -0.00059 0.00016 -0.00254 -0.00238 1.90876 A15 1.95283 -0.00022 -0.00053 -0.00102 -0.00152 1.95131 A16 1.93921 0.00039 0.00089 0.00045 0.00133 1.94054 A17 1.93435 -0.00010 -0.00229 0.00221 -0.00007 1.93428 A18 1.79999 0.00036 0.00410 0.00061 0.00471 1.80470 A19 1.98122 -0.00055 -0.00052 -0.00234 -0.00287 1.97836 A20 1.86907 0.00002 -0.00336 0.00288 -0.00047 1.86859 A21 1.94470 0.00062 0.00138 0.00132 0.00270 1.94740 A22 1.92565 0.00017 -0.00034 -0.00044 -0.00077 1.92488 A23 1.93605 -0.00004 0.00116 0.00004 0.00121 1.93726 A24 1.79701 -0.00017 0.00166 -0.00124 0.00042 1.79743 A25 1.91558 0.00022 -0.00017 0.00110 0.00093 1.91651 A26 1.90187 -0.00014 0.00044 -0.00159 -0.00115 1.90073 A27 1.91321 -0.00013 0.00022 -0.00124 -0.00101 1.91220 A28 1.92436 0.00001 0.00112 -0.00014 0.00098 1.92533 A29 1.93323 -0.00004 -0.00048 0.00003 -0.00044 1.93279 A30 1.87495 0.00008 -0.00115 0.00180 0.00066 1.87561 A31 1.95345 0.00001 0.00012 0.00058 0.00070 1.95415 A32 1.92540 -0.00002 0.00128 -0.00122 0.00005 1.92546 A33 1.91066 0.00000 -0.00086 0.00022 -0.00064 1.91003 A34 1.90739 0.00003 -0.00003 0.00073 0.00070 1.90809 A35 1.90630 -0.00003 -0.00007 -0.00070 -0.00076 1.90554 A36 1.85811 0.00000 -0.00047 0.00037 -0.00010 1.85801 D1 -0.92593 -0.00020 -0.00310 -0.00264 -0.00574 -0.93167 D2 1.15083 -0.00011 -0.00377 -0.00002 -0.00379 1.14704 D3 -3.07715 0.00011 -0.00326 0.00299 -0.00026 -3.07741 D4 1.18687 -0.00012 -0.00342 -0.00109 -0.00451 1.18236 D5 -3.01955 -0.00002 -0.00409 0.00153 -0.00256 -3.02211 D6 -0.96435 0.00019 -0.00358 0.00455 0.00097 -0.96338 D7 -3.06120 -0.00016 -0.00342 -0.00130 -0.00472 -3.06591 D8 -0.98444 -0.00007 -0.00409 0.00132 -0.00277 -0.98720 D9 1.07077 0.00015 -0.00358 0.00434 0.00076 1.07153 D10 0.93926 0.00003 -0.00041 -0.00003 -0.00043 0.93882 D11 3.06708 0.00006 0.00054 0.00044 0.00098 3.06806 D12 -1.17694 0.00005 0.00019 0.00031 0.00051 -1.17643 D13 -1.16393 -0.00007 0.00008 -0.00191 -0.00183 -1.16577 D14 0.96389 -0.00004 0.00102 -0.00144 -0.00042 0.96347 D15 3.00305 -0.00005 0.00068 -0.00157 -0.00089 3.00217 D16 3.06589 -0.00001 0.00026 -0.00163 -0.00137 3.06452 D17 -1.08948 0.00003 0.00121 -0.00116 0.00005 -1.08943 D18 0.94969 0.00002 0.00087 -0.00129 -0.00042 0.94927 D19 0.92520 0.00029 0.00451 0.00456 0.00907 0.93427 D20 -1.21291 0.00008 0.00458 0.00552 0.01010 -1.20281 D21 3.08575 0.00012 -0.00021 0.00686 0.00665 3.09239 D22 -1.17656 0.00012 0.00401 0.00252 0.00654 -1.17002 D23 2.96852 -0.00009 0.00408 0.00348 0.00756 2.97608 D24 0.98399 -0.00005 -0.00071 0.00482 0.00411 0.98810 D25 3.09247 0.00014 0.00428 0.00083 0.00512 3.09759 D26 0.95436 -0.00007 0.00436 0.00179 0.00615 0.96051 D27 -1.03017 -0.00003 -0.00044 0.00313 0.00270 -1.02747 D28 -0.96763 -0.00004 -0.00371 -0.00218 -0.00589 -0.97352 D29 1.16201 -0.00017 -0.00680 -0.00219 -0.00900 1.15302 D30 3.11472 -0.00006 -0.00601 -0.00143 -0.00744 3.10728 D31 1.15388 -0.00042 -0.00426 -0.00492 -0.00917 1.14471 D32 -2.99966 -0.00054 -0.00734 -0.00493 -0.01228 -3.01194 D33 -1.04696 -0.00043 -0.00655 -0.00417 -0.01073 -1.05768 D34 -3.13886 0.00019 -0.00008 -0.00260 -0.00266 -3.14152 D35 -1.00922 0.00007 -0.00317 -0.00261 -0.00577 -1.01499 D36 0.94349 0.00018 -0.00238 -0.00185 -0.00422 0.93927 D37 0.98327 -0.00021 0.00091 -0.00152 -0.00061 0.98266 D38 -1.12557 -0.00026 -0.00064 -0.00103 -0.00167 -1.12724 D39 3.11026 -0.00020 0.00036 -0.00157 -0.00122 3.10904 D40 -1.11461 0.00002 0.00580 -0.00331 0.00249 -1.11212 D41 3.05973 -0.00003 0.00425 -0.00282 0.00144 3.06117 D42 1.01238 0.00003 0.00525 -0.00336 0.00189 1.01426 D43 -3.09450 0.00016 0.00332 -0.00157 0.00174 -3.09276 D44 1.07984 0.00010 0.00176 -0.00108 0.00068 1.08053 D45 -0.96752 0.00016 0.00276 -0.00163 0.00113 -0.96638 D46 -0.95527 -0.00001 0.00097 0.00207 0.00304 -0.95223 D47 -3.09339 -0.00002 -0.00071 0.00273 0.00201 -3.09138 D48 1.16344 -0.00002 -0.00009 0.00226 0.00217 1.16562 D49 1.13993 -0.00004 0.00212 0.00071 0.00283 1.14276 D50 -0.99819 -0.00004 0.00044 0.00136 0.00180 -0.99638 D51 -3.02454 -0.00004 0.00106 0.00090 0.00196 -3.02258 D52 -3.07025 0.00004 0.00111 0.00288 0.00399 -3.06627 D53 1.07481 0.00003 -0.00058 0.00353 0.00296 1.07777 D54 -0.95154 0.00003 0.00005 0.00306 0.00312 -0.94842 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.030750 0.001800 NO RMS Displacement 0.004762 0.001200 NO Predicted change in Energy=-2.026006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076817 0.011443 -0.029829 2 6 0 -0.075044 0.036886 1.505692 3 6 0 1.343943 0.073418 2.090654 4 6 0 2.131645 1.231074 1.483962 5 6 0 2.185422 1.192831 -0.039676 6 6 0 0.753552 1.165468 -0.612729 7 1 0 0.801427 1.086164 -1.705392 8 1 0 0.257300 2.121828 -0.391160 9 1 0 2.737549 0.300127 -0.353004 10 1 0 2.734079 2.064812 -0.408961 11 1 0 1.655524 2.156812 1.823995 12 35 0 3.959669 1.357801 2.258839 13 35 0 2.246568 -1.671633 1.745893 14 1 0 1.331756 0.140963 3.178302 15 1 0 -0.596104 0.939443 1.861891 16 1 0 -0.613502 -0.823660 1.915137 17 1 0 0.334001 -0.947334 -0.367660 18 1 0 -1.109369 0.064056 -0.394456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535733 0.000000 3 C 2.553204 1.535266 0.000000 4 C 2.942170 2.509190 1.526013 0.000000 5 C 2.552156 2.972218 2.549408 1.525067 0.000000 6 C 1.536574 2.539287 2.974797 2.509893 1.542528 7 H 2.175741 3.490021 3.966100 3.458679 2.168278 8 H 2.167007 2.838218 3.396495 2.796908 2.168924 9 H 2.847532 3.381528 2.822233 2.146678 1.095418 10 H 3.501600 3.958479 3.485141 2.154346 1.094416 11 H 3.322691 2.755045 2.123375 1.095128 2.164099 12 Br 4.831553 4.311724 2.918895 1.989514 2.908323 13 Br 3.374026 2.892511 1.994692 2.916766 3.375967 14 H 3.506131 2.188046 1.089811 2.167707 3.491498 15 H 2.170126 1.101358 2.136847 2.769204 3.378912 16 H 2.183648 1.094587 2.160358 3.455962 3.965036 17 H 1.096428 2.155332 2.846967 3.377201 2.848796 18 H 1.096305 2.163591 3.492077 3.923590 3.500808 6 7 8 9 10 6 C 0.000000 7 H 1.096582 0.000000 8 H 1.099993 1.759512 0.000000 9 H 2.180027 2.489052 3.077611 0.000000 10 H 2.184680 2.524604 2.477499 1.765575 0.000000 11 H 2.780997 3.785808 2.619765 3.058984 2.481500 12 Br 4.308374 5.075767 4.616684 3.071478 3.019784 13 Br 3.980118 4.648145 4.786912 2.921347 4.340747 14 H 3.969364 5.002512 4.221296 3.804170 4.305364 15 H 2.827791 3.834074 2.683760 4.053113 4.184894 16 H 3.495079 4.331014 3.840990 4.199631 4.995098 17 H 2.167952 2.478534 3.070210 2.708028 3.851636 18 H 2.175139 2.532667 2.470268 3.854378 4.333051 11 12 13 14 15 11 H 0.000000 12 Br 2.477215 0.000000 13 Br 3.874588 3.517855 0.000000 14 H 2.450025 3.038427 2.484790 0.000000 15 H 2.559932 4.592130 3.861600 2.467216 0.000000 16 H 3.746999 5.078464 2.987925 2.511994 1.763993 17 H 4.023120 5.035634 2.941025 3.841061 3.065276 18 H 4.116526 5.865910 4.342352 4.327771 2.474034 16 17 18 16 H 0.000000 17 H 2.474715 0.000000 18 H 2.523518 1.762653 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 -2.515698 1.199871 -0.032928 2 6 0 -1.936689 0.508843 1.210336 3 6 0 -0.556313 -0.110135 0.948674 4 6 0 0.387355 0.939096 0.367878 5 6 0 -0.148191 1.598979 -0.898445 6 6 0 -1.530404 2.223617 -0.617904 7 1 0 -1.930683 2.650533 -1.545272 8 1 0 -1.412435 3.061258 0.085250 9 1 0 -0.225630 0.842761 -1.687164 10 1 0 0.558792 2.360541 -1.241876 11 1 0 0.551253 1.690561 1.147457 12 35 0 2.209956 0.199123 0.070000 13 35 0 -0.751954 -1.665400 -0.284886 14 1 0 -0.134391 -0.554181 1.850058 15 1 0 -1.813803 1.245216 2.020054 16 1 0 -2.615384 -0.264404 1.583947 17 1 0 -2.746745 0.436894 -0.785682 18 1 0 -3.461406 1.688889 0.228573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1581975 0.7296380 0.5106013 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 951.5006194128 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= 7.32D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379079/Gau-6696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000662 -0.000813 0.005764 Ang= 0.67 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) = -5378.09554515 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 0.000007512 0.000022954 0.000039802 2 6 -0.000135347 0.000062007 -0.000064562 3 6 -0.000244424 0.000673065 0.000132413 4 6 0.000800105 0.000140311 0.000590646 5 6 -0.000096742 -0.000092932 -0.000212480 6 6 0.000063070 -0.000014082 0.000060953 7 1 0.000052217 0.000012517 0.000023163 8 1 -0.000002556 0.000004617 -0.000017828 9 1 0.000046220 0.000056431 0.000041631 10 1 -0.000016928 0.000043888 0.000019100 11 1 -0.000037578 -0.000146943 -0.000057719 12 35 -0.000830100 -0.000086186 -0.000346865 13 35 0.000406731 -0.000625086 -0.000047612 14 1 -0.000052518 0.000067888 -0.000061481 15 1 0.000091446 -0.000101791 -0.000068453 16 1 0.000021705 -0.000039597 0.000036255 17 1 -0.000056950 0.000044414 0.000027542 18 1 -0.000015865 -0.000021474 -0.000094506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830100 RMS 0.000239870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000896843 RMS 0.000120345 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= -1.39D-05 DEPred=-2.03D-05 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 1.7495D+00 1.0867D-01 Trust test= 6.87D-01 RLast= 3.62D-02 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00677 0.00689 0.00947 0.02073 0.02142 Eigenvalues --- 0.03726 0.04072 0.04273 0.04383 0.04777 Eigenvalues --- 0.04935 0.05125 0.05564 0.05819 0.06361 Eigenvalues --- 0.06569 0.07872 0.08190 0.08285 0.08316 Eigenvalues --- 0.08367 0.08628 0.09229 0.10625 0.12122 Eigenvalues --- 0.13288 0.15382 0.17745 0.18131 0.21195 Eigenvalues --- 0.23007 0.27452 0.29058 0.29135 0.30035 Eigenvalues --- 0.30466 0.30829 0.32773 0.32778 0.32823 Eigenvalues --- 0.32867 0.32908 0.32913 0.32950 0.32983 Eigenvalues --- 0.33181 0.36272 7.20034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.03400979D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86371 0.10175 0.03454 Iteration 1 RMS(Cart)= 0.00084972 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90211 0.00000 0.00013 -0.00019 -0.00006 2.90206 R2 2.90370 0.00001 0.00017 -0.00019 -0.00002 2.90368 R3 2.07195 -0.00008 -0.00004 -0.00016 -0.00020 2.07175 R4 2.07172 0.00005 -0.00002 0.00017 0.00015 2.07187 R5 2.90123 0.00008 -0.00030 0.00052 0.00023 2.90146 R6 2.08127 -0.00014 -0.00004 -0.00035 -0.00039 2.08087 R7 2.06847 0.00003 0.00005 0.00004 0.00009 2.06856 R8 2.88375 -0.00013 -0.00020 0.00026 0.00007 2.88382 R9 3.76942 0.00075 -0.00020 -0.00035 -0.00056 3.76887 R10 2.05944 -0.00006 0.00003 -0.00020 -0.00017 2.05928 R11 2.88196 0.00010 -0.00035 0.00068 0.00033 2.88229 R12 2.06949 -0.00014 0.00000 -0.00041 -0.00040 2.06909 R13 3.75964 -0.00090 -0.00017 -0.00059 -0.00075 3.75888 R14 2.91495 -0.00007 -0.00005 -0.00031 -0.00036 2.91460 R15 2.07004 -0.00003 0.00003 -0.00010 -0.00006 2.06997 R16 2.06815 0.00002 0.00006 -0.00001 0.00006 2.06820 R17 2.07224 -0.00003 -0.00004 -0.00002 -0.00007 2.07217 R18 2.07868 0.00001 0.00003 0.00000 0.00004 2.07872 A1 1.94575 -0.00005 -0.00011 0.00011 0.00000 1.94576 A2 1.89878 0.00000 -0.00012 0.00002 -0.00010 1.89868 A3 1.91011 0.00006 0.00017 0.00028 0.00045 1.91057 A4 1.91493 0.00003 -0.00005 0.00026 0.00021 1.91514 A5 1.92491 0.00000 0.00011 -0.00033 -0.00022 1.92469 A6 1.86752 -0.00003 0.00000 -0.00036 -0.00036 1.86716 A7 1.96322 0.00006 0.00031 0.00020 0.00052 1.96373 A8 1.91389 -0.00003 -0.00019 -0.00013 -0.00033 1.91356 A9 1.93951 0.00002 -0.00002 0.00048 0.00046 1.93998 A10 1.86978 -0.00005 -0.00034 -0.00023 -0.00057 1.86920 A11 1.90800 -0.00003 0.00042 -0.00072 -0.00030 1.90771 A12 1.86561 0.00002 -0.00023 0.00039 0.00016 1.86577 A13 1.92161 -0.00005 -0.00003 0.00017 0.00014 1.92175 A14 1.90876 0.00011 0.00035 0.00039 0.00073 1.90950 A15 1.95131 0.00000 0.00014 -0.00085 -0.00071 1.95060 A16 1.94054 -0.00002 -0.00006 0.00033 0.00027 1.94081 A17 1.93428 0.00000 -0.00030 -0.00037 -0.00067 1.93361 A18 1.80470 -0.00002 -0.00008 0.00034 0.00026 1.80496 A19 1.97836 0.00006 0.00032 -0.00024 0.00008 1.97844 A20 1.86859 -0.00004 -0.00039 -0.00027 -0.00067 1.86793 A21 1.94740 -0.00004 -0.00018 0.00035 0.00017 1.94757 A22 1.92488 -0.00004 0.00006 -0.00041 -0.00035 1.92453 A23 1.93726 0.00000 -0.00001 0.00008 0.00007 1.93733 A24 1.79743 0.00006 0.00017 0.00053 0.00070 1.79813 A25 1.91651 -0.00005 -0.00015 0.00015 0.00000 1.91651 A26 1.90073 -0.00001 0.00022 -0.00013 0.00008 1.90081 A27 1.91220 0.00001 0.00017 -0.00054 -0.00038 1.91182 A28 1.92533 0.00007 0.00002 0.00067 0.00069 1.92602 A29 1.93279 -0.00002 0.00000 -0.00038 -0.00038 1.93241 A30 1.87561 -0.00001 -0.00025 0.00023 -0.00001 1.87559 A31 1.95415 0.00006 -0.00008 0.00040 0.00032 1.95447 A32 1.92546 0.00002 0.00017 0.00006 0.00023 1.92568 A33 1.91003 -0.00002 -0.00003 -0.00004 -0.00007 1.90996 A34 1.90809 -0.00005 -0.00010 -0.00020 -0.00030 1.90779 A35 1.90554 -0.00001 0.00009 -0.00019 -0.00010 1.90544 A36 1.85801 0.00001 -0.00005 -0.00006 -0.00011 1.85790 D1 -0.93167 0.00004 0.00036 0.00062 0.00098 -0.93069 D2 1.14704 -0.00001 0.00000 0.00037 0.00037 1.14741 D3 -3.07741 0.00002 -0.00041 0.00106 0.00065 -3.07677 D4 1.18236 0.00004 0.00015 0.00103 0.00117 1.18354 D5 -3.02211 -0.00001 -0.00021 0.00077 0.00056 -3.02155 D6 -0.96338 0.00002 -0.00062 0.00146 0.00084 -0.96254 D7 -3.06591 0.00004 0.00018 0.00077 0.00094 -3.06497 D8 -0.98720 -0.00001 -0.00018 0.00051 0.00033 -0.98687 D9 1.07153 0.00002 -0.00059 0.00120 0.00061 1.07214 D10 0.93882 -0.00001 0.00000 -0.00040 -0.00039 0.93843 D11 3.06806 -0.00002 -0.00006 -0.00033 -0.00039 3.06766 D12 -1.17643 -0.00002 -0.00004 -0.00039 -0.00043 -1.17686 D13 -1.16577 0.00001 0.00026 -0.00067 -0.00041 -1.16617 D14 0.96347 0.00000 0.00020 -0.00061 -0.00041 0.96306 D15 3.00217 0.00000 0.00021 -0.00066 -0.00045 3.00172 D16 3.06452 0.00003 0.00022 -0.00019 0.00003 3.06456 D17 -1.08943 0.00002 0.00016 -0.00013 0.00003 -1.08940 D18 0.94927 0.00002 0.00018 -0.00018 -0.00001 0.94926 D19 0.93427 -0.00001 -0.00062 -0.00035 -0.00097 0.93330 D20 -1.20281 -0.00002 -0.00075 -0.00113 -0.00188 -1.20469 D21 3.09239 -0.00006 -0.00094 -0.00130 -0.00223 3.09016 D22 -1.17002 0.00002 -0.00034 -0.00015 -0.00049 -1.17051 D23 2.97608 0.00001 -0.00047 -0.00093 -0.00140 2.97467 D24 0.98810 -0.00002 -0.00066 -0.00110 -0.00175 0.98635 D25 3.09759 0.00004 -0.00011 -0.00011 -0.00023 3.09736 D26 0.96051 0.00003 -0.00024 -0.00090 -0.00114 0.95937 D27 -1.02747 -0.00001 -0.00043 -0.00106 -0.00149 -1.02896 D28 -0.97352 0.00001 0.00030 0.00042 0.00072 -0.97280 D29 1.15302 -0.00003 0.00030 -0.00043 -0.00013 1.15288 D30 3.10728 -0.00001 0.00019 0.00022 0.00041 3.10769 D31 1.14471 0.00009 0.00067 0.00125 0.00192 1.14663 D32 -3.01194 0.00005 0.00067 0.00040 0.00107 -3.01088 D33 -1.05768 0.00008 0.00057 0.00105 0.00162 -1.05607 D34 -3.14152 0.00005 0.00035 0.00165 0.00200 -3.13952 D35 -1.01499 0.00001 0.00035 0.00079 0.00115 -1.01384 D36 0.93927 0.00003 0.00025 0.00144 0.00169 0.94097 D37 0.98266 0.00002 0.00021 -0.00033 -0.00012 0.98254 D38 -1.12724 -0.00003 0.00014 -0.00116 -0.00102 -1.12826 D39 3.10904 -0.00002 0.00021 -0.00105 -0.00084 3.10820 D40 -1.11212 0.00006 0.00045 0.00047 0.00093 -1.11119 D41 3.06117 0.00001 0.00039 -0.00036 0.00003 3.06120 D42 1.01426 0.00002 0.00046 -0.00025 0.00021 1.01447 D43 -3.09276 0.00002 0.00022 0.00002 0.00023 -3.09253 D44 1.08053 -0.00003 0.00015 -0.00081 -0.00067 1.07986 D45 -0.96638 -0.00003 0.00022 -0.00071 -0.00048 -0.96687 D46 -0.95223 0.00001 -0.00028 0.00019 -0.00010 -0.95232 D47 -3.09138 -0.00002 -0.00037 -0.00002 -0.00039 -3.09176 D48 1.16562 0.00000 -0.00031 0.00027 -0.00004 1.16558 D49 1.14276 0.00001 -0.00010 0.00054 0.00044 1.14321 D50 -0.99638 -0.00002 -0.00019 0.00033 0.00015 -0.99624 D51 -3.02258 0.00001 -0.00012 0.00062 0.00050 -3.02208 D52 -3.06627 0.00003 -0.00039 0.00102 0.00062 -3.06564 D53 1.07777 0.00000 -0.00048 0.00081 0.00033 1.07810 D54 -0.94842 0.00003 -0.00042 0.00110 0.00068 -0.94774 Item Value Threshold Converged? Maximum Force 0.000897 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.005698 0.001800 NO RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-9.892739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077184 0.011684 -0.030073 2 6 0 -0.074881 0.036289 1.505430 3 6 0 1.344105 0.073172 2.090688 4 6 0 2.131987 1.230680 1.483857 5 6 0 2.185407 1.192641 -0.039975 6 6 0 0.753573 1.165590 -0.612625 7 1 0 0.801510 1.086836 -1.705289 8 1 0 0.257595 2.122035 -0.390714 9 1 0 2.738084 0.300430 -0.353621 10 1 0 2.733556 2.065122 -0.408921 11 1 0 1.655288 2.155945 1.823686 12 35 0 3.959764 1.357416 2.258290 13 35 0 2.247444 -1.671760 1.748908 14 1 0 1.330937 0.142354 3.178134 15 1 0 -0.595648 0.938657 1.861889 16 1 0 -0.613009 -0.824428 1.915080 17 1 0 0.332818 -0.947139 -0.368426 18 1 0 -1.109744 0.064974 -0.394817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535702 0.000000 3 C 2.553718 1.535386 0.000000 4 C 2.942511 2.509442 1.526049 0.000000 5 C 2.552269 2.972259 2.549652 1.525243 0.000000 6 C 1.536562 2.539254 2.974897 2.509881 1.542339 7 H 2.175869 3.490047 3.966280 3.458543 2.167865 8 H 2.166961 2.838351 3.396425 2.796762 2.168698 9 H 2.848472 3.382102 2.823025 2.146869 1.095383 10 H 3.501484 3.958310 3.485181 2.154249 1.094446 11 H 3.322008 2.754581 2.122750 1.094915 2.163842 12 Br 4.831620 4.311675 2.918740 1.989115 2.908181 13 Br 3.376782 2.893079 1.994398 2.916803 3.377683 14 H 3.506063 2.187582 1.089724 2.167189 3.491339 15 H 2.169701 1.101149 2.136366 2.769148 3.378737 16 H 2.183990 1.094637 2.160282 3.456070 3.965090 17 H 1.096323 2.155153 2.847978 3.377996 2.849319 18 H 1.096384 2.163955 3.492733 3.923915 3.500795 6 7 8 9 10 6 C 0.000000 7 H 1.096547 0.000000 8 H 1.100012 1.759429 0.000000 9 H 2.180337 2.489129 3.077734 0.000000 10 H 2.184258 2.523968 2.476682 1.765563 0.000000 11 H 2.780199 3.784917 2.618829 3.058765 2.481017 12 Br 4.307971 5.075209 4.616051 3.071124 3.019677 13 Br 3.982342 4.651028 4.788566 2.924191 4.342444 14 H 3.968655 5.002016 4.219938 3.805042 4.304805 15 H 2.827564 3.833897 2.683771 4.053343 4.184388 16 H 3.495285 4.331382 3.841391 4.200254 4.994995 17 H 2.168016 2.478695 3.070177 2.709604 3.852128 18 H 2.175028 2.532673 2.470047 3.855246 4.332637 11 12 13 14 15 11 H 0.000000 12 Br 2.477325 0.000000 13 Br 3.873960 3.516734 0.000000 14 H 2.448322 3.038622 2.484690 0.000000 15 H 2.559290 4.591762 3.861375 2.465427 0.000000 16 H 3.746485 5.078237 2.987938 2.511752 1.763973 17 H 4.022861 5.036402 2.945161 3.842047 3.064731 18 H 4.115741 5.865944 4.345402 4.327689 2.473932 16 17 18 16 H 0.000000 17 H 2.474681 0.000000 18 H 2.524561 1.762401 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 -2.517145 1.199242 -0.033379 2 6 0 -1.938187 0.506792 1.209078 3 6 0 -0.557027 -0.110929 0.947876 4 6 0 0.386238 0.939253 0.368051 5 6 0 -0.149455 1.600121 -0.897909 6 6 0 -1.531874 2.223713 -0.617094 7 1 0 -1.931727 2.651532 -1.544188 8 1 0 -1.414368 3.060729 0.086911 9 1 0 -0.225507 0.844879 -1.687650 10 1 0 0.557124 2.362807 -1.239768 11 1 0 0.548551 1.690072 1.148285 12 35 0 2.209089 0.200972 0.070169 13 35 0 -0.749392 -1.666842 -0.284905 14 1 0 -0.135328 -0.553657 1.849907 15 1 0 -1.815885 1.242262 2.019421 16 1 0 -2.616277 -0.267510 1.581745 17 1 0 -2.748243 0.437116 -0.786827 18 1 0 -3.463024 1.688073 0.228186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1572677 0.7300903 0.5105521 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 951.4946625520 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= 7.32D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379079/Gau-6696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 0.000112 -0.000466 Ang= -0.06 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) = -5378.09554662 A.U. after 7 cycles NFock= 7 Conv=0.62D-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 0.000008946 -0.000013709 0.000018999 2 6 -0.000060592 0.000017898 -0.000052443 3 6 -0.000271875 0.000747253 0.000105903 4 6 0.000714516 -0.000005209 0.000423135 5 6 -0.000022763 -0.000005703 -0.000059347 6 6 0.000036561 -0.000021746 0.000033179 7 1 0.000015272 -0.000008582 -0.000003423 8 1 0.000000976 -0.000004304 -0.000014222 9 1 0.000017664 0.000012644 0.000022912 10 1 0.000004223 0.000015769 0.000013005 11 1 -0.000038457 0.000007856 -0.000006789 12 35 -0.000776975 -0.000051808 -0.000311425 13 35 0.000367796 -0.000647787 -0.000128983 14 1 -0.000036619 0.000016053 0.000014759 15 1 -0.000001708 -0.000013120 -0.000008844 16 1 0.000014287 -0.000009083 -0.000010555 17 1 0.000015300 -0.000016839 -0.000009921 18 1 0.000013449 -0.000019587 -0.000025941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776975 RMS 0.000220700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832074 RMS 0.000109605 Search for a local minimum. Step number 12 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 12 DE= -1.48D-06 DEPred=-9.89D-07 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 7.27D-03 DXNew= 1.7495D+00 2.1805D-02 Trust test= 1.49D+00 RLast= 7.27D-03 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00676 0.00688 0.00949 0.02125 0.02158 Eigenvalues --- 0.03646 0.04115 0.04290 0.04371 0.04763 Eigenvalues --- 0.04935 0.05023 0.05565 0.05829 0.06222 Eigenvalues --- 0.06582 0.07733 0.08168 0.08224 0.08315 Eigenvalues --- 0.08368 0.08687 0.09295 0.10632 0.12144 Eigenvalues --- 0.13223 0.15391 0.17766 0.18088 0.21496 Eigenvalues --- 0.22984 0.26581 0.28112 0.29077 0.29768 Eigenvalues --- 0.30499 0.30677 0.32757 0.32774 0.32826 Eigenvalues --- 0.32872 0.32905 0.32912 0.32939 0.32986 Eigenvalues --- 0.33371 0.37141 6.41694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-5.78632719D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22260 -0.19817 -0.01525 -0.00919 Iteration 1 RMS(Cart)= 0.00023056 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90206 -0.00002 -0.00004 -0.00012 -0.00015 2.90190 R2 2.90368 -0.00001 -0.00004 -0.00001 -0.00005 2.90363 R3 2.07175 0.00001 -0.00004 0.00003 0.00000 2.07175 R4 2.07187 0.00000 0.00004 0.00001 0.00005 2.07191 R5 2.90146 0.00003 0.00014 0.00008 0.00022 2.90168 R6 2.08087 -0.00001 -0.00007 -0.00003 -0.00010 2.08077 R7 2.06856 -0.00001 0.00001 -0.00002 -0.00001 2.06855 R8 2.88382 -0.00011 0.00002 -0.00047 -0.00045 2.88337 R9 3.76887 0.00076 -0.00005 -0.00003 -0.00009 3.76878 R10 2.05928 0.00001 -0.00003 0.00005 0.00002 2.05930 R11 2.88229 0.00003 0.00015 0.00014 0.00029 2.88258 R12 2.06909 0.00001 -0.00008 0.00003 -0.00005 2.06904 R13 3.75888 -0.00083 -0.00011 -0.00030 -0.00041 3.75848 R14 2.91460 -0.00002 -0.00006 -0.00012 -0.00018 2.91442 R15 2.06997 0.00000 -0.00002 -0.00001 -0.00003 2.06995 R16 2.06820 0.00001 0.00000 0.00003 0.00003 2.06823 R17 2.07217 0.00000 0.00000 -0.00001 -0.00001 2.07216 R18 2.07872 0.00000 0.00000 0.00001 0.00001 2.07874 A1 1.94576 -0.00001 0.00003 -0.00012 -0.00009 1.94566 A2 1.89868 0.00001 0.00000 0.00007 0.00007 1.89874 A3 1.91057 0.00000 0.00006 0.00009 0.00016 1.91072 A4 1.91514 0.00000 0.00005 0.00005 0.00010 1.91524 A5 1.92469 0.00001 -0.00007 -0.00001 -0.00008 1.92461 A6 1.86716 -0.00001 -0.00008 -0.00007 -0.00015 1.86701 A7 1.96373 0.00000 0.00007 -0.00006 0.00001 1.96374 A8 1.91356 0.00002 -0.00005 0.00021 0.00015 1.91372 A9 1.93998 -0.00001 0.00011 -0.00001 0.00009 1.94007 A10 1.86920 -0.00001 -0.00006 -0.00006 -0.00011 1.86909 A11 1.90771 0.00000 -0.00015 -0.00014 -0.00029 1.90742 A12 1.86577 0.00000 0.00008 0.00007 0.00015 1.86593 A13 1.92175 0.00001 0.00006 0.00005 0.00011 1.92186 A14 1.90950 0.00001 0.00010 0.00000 0.00010 1.90959 A15 1.95060 -0.00001 -0.00018 -0.00016 -0.00034 1.95026 A16 1.94081 -0.00003 0.00006 -0.00024 -0.00018 1.94064 A17 1.93361 0.00000 -0.00007 0.00007 0.00000 1.93360 A18 1.80496 0.00001 0.00002 0.00029 0.00032 1.80528 A19 1.97844 0.00000 -0.00003 -0.00007 -0.00011 1.97833 A20 1.86793 0.00000 -0.00004 -0.00001 -0.00004 1.86788 A21 1.94757 -0.00001 0.00005 -0.00006 -0.00001 1.94756 A22 1.92453 -0.00001 -0.00008 -0.00001 -0.00009 1.92444 A23 1.93733 -0.00001 0.00000 -0.00014 -0.00014 1.93719 A24 1.79813 0.00002 0.00011 0.00034 0.00045 1.79858 A25 1.91651 -0.00001 0.00003 -0.00001 0.00002 1.91653 A26 1.90081 0.00000 -0.00003 -0.00005 -0.00008 1.90073 A27 1.91182 0.00000 -0.00012 -0.00006 -0.00018 1.91165 A28 1.92602 0.00001 0.00014 0.00012 0.00025 1.92628 A29 1.93241 0.00000 -0.00008 0.00002 -0.00006 1.93234 A30 1.87559 0.00000 0.00005 -0.00002 0.00004 1.87563 A31 1.95447 0.00001 0.00008 0.00014 0.00023 1.95469 A32 1.92568 0.00000 0.00001 -0.00002 -0.00001 1.92567 A33 1.90996 0.00000 0.00000 -0.00001 -0.00001 1.90995 A34 1.90779 0.00000 -0.00005 -0.00001 -0.00006 1.90772 A35 1.90544 0.00000 -0.00004 -0.00005 -0.00009 1.90535 A36 1.85790 0.00000 -0.00001 -0.00006 -0.00007 1.85783 D1 -0.93069 0.00001 0.00019 -0.00003 0.00016 -0.93053 D2 1.14741 0.00000 0.00013 0.00000 0.00013 1.14754 D3 -3.07677 0.00001 0.00026 0.00021 0.00047 -3.07630 D4 1.18354 0.00001 0.00028 0.00000 0.00028 1.18381 D5 -3.02155 0.00000 0.00021 0.00003 0.00024 -3.02131 D6 -0.96254 0.00001 0.00034 0.00024 0.00058 -0.96196 D7 -3.06497 0.00001 0.00022 0.00000 0.00022 -3.06475 D8 -0.98687 0.00000 0.00015 0.00004 0.00019 -0.98668 D9 1.07214 0.00001 0.00028 0.00024 0.00053 1.07267 D10 0.93843 0.00001 -0.00008 -0.00008 -0.00016 0.93827 D11 3.06766 0.00000 -0.00008 -0.00001 -0.00009 3.06757 D12 -1.17686 0.00000 -0.00009 -0.00010 -0.00019 -1.17705 D13 -1.16617 0.00000 -0.00014 -0.00011 -0.00025 -1.16643 D14 0.96306 0.00000 -0.00014 -0.00005 -0.00018 0.96288 D15 3.00172 0.00000 -0.00015 -0.00013 -0.00028 3.00144 D16 3.06456 0.00001 -0.00004 -0.00005 -0.00008 3.06447 D17 -1.08940 0.00001 -0.00004 0.00002 -0.00002 -1.08941 D18 0.94926 0.00000 -0.00004 -0.00007 -0.00011 0.94915 D19 0.93330 0.00001 -0.00016 0.00031 0.00015 0.93346 D20 -1.20469 0.00002 -0.00034 0.00058 0.00024 -1.20445 D21 3.09016 0.00001 -0.00033 0.00032 -0.00001 3.09016 D22 -1.17051 -0.00001 -0.00009 0.00013 0.00003 -1.17048 D23 2.97467 0.00001 -0.00028 0.00040 0.00012 2.97480 D24 0.98635 0.00000 -0.00026 0.00014 -0.00013 0.98622 D25 3.09736 0.00000 -0.00008 0.00015 0.00007 3.09743 D26 0.95937 0.00002 -0.00026 0.00042 0.00015 0.95952 D27 -1.02896 0.00000 -0.00025 0.00015 -0.00010 -1.02906 D28 -0.97280 0.00000 0.00015 -0.00017 -0.00002 -0.97281 D29 1.15288 -0.00001 0.00000 -0.00023 -0.00023 1.15265 D30 3.10769 0.00001 0.00013 0.00014 0.00027 3.10796 D31 1.14663 0.00000 0.00036 -0.00030 0.00006 1.14669 D32 -3.01088 0.00000 0.00020 -0.00036 -0.00016 -3.01103 D33 -1.05607 0.00001 0.00034 0.00001 0.00034 -1.05572 D34 -3.13952 0.00001 0.00038 -0.00004 0.00034 -3.13918 D35 -1.01384 0.00000 0.00023 -0.00010 0.00012 -1.01372 D36 0.94097 0.00002 0.00036 0.00026 0.00062 0.94159 D37 0.98254 0.00000 -0.00007 -0.00007 -0.00015 0.98239 D38 -1.12826 0.00000 -0.00024 -0.00018 -0.00042 -1.12868 D39 3.10820 0.00000 -0.00023 -0.00009 -0.00032 3.10788 D40 -1.11119 0.00000 0.00006 -0.00001 0.00005 -1.11114 D41 3.06120 0.00000 -0.00011 -0.00011 -0.00023 3.06097 D42 1.01447 0.00001 -0.00010 -0.00003 -0.00013 1.01435 D43 -3.09253 -0.00001 -0.00003 -0.00033 -0.00036 -3.09289 D44 1.07986 -0.00001 -0.00020 -0.00044 -0.00064 1.07922 D45 -0.96687 -0.00001 -0.00018 -0.00036 -0.00054 -0.96740 D46 -0.95232 0.00000 0.00002 0.00015 0.00016 -0.95216 D47 -3.09176 0.00000 -0.00001 0.00008 0.00007 -3.09170 D48 1.16558 0.00001 0.00005 0.00019 0.00024 1.16582 D49 1.14321 0.00000 0.00009 0.00015 0.00024 1.14345 D50 -0.99624 0.00000 0.00006 0.00009 0.00015 -0.99609 D51 -3.02208 0.00000 0.00012 0.00019 0.00031 -3.02176 D52 -3.06564 0.00000 0.00020 0.00022 0.00041 -3.06523 D53 1.07810 0.00000 0.00017 0.00015 0.00032 1.07841 D54 -0.94774 0.00001 0.00023 0.00026 0.00048 -0.94726 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.000939 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-2.199749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077303 0.011660 -0.030048 2 6 0 -0.074938 0.036376 1.505373 3 6 0 1.344177 0.073289 2.090624 4 6 0 2.131992 1.230655 1.484031 5 6 0 2.185390 1.192617 -0.039957 6 6 0 0.753647 1.165403 -0.612572 7 1 0 0.801661 1.086582 -1.705222 8 1 0 0.257720 2.121921 -0.390825 9 1 0 2.738413 0.300611 -0.353525 10 1 0 2.733310 2.065328 -0.408746 11 1 0 1.655149 2.155849 1.823763 12 35 0 3.959720 1.356919 2.258104 13 35 0 2.247781 -1.671414 1.748639 14 1 0 1.330677 0.142558 3.178071 15 1 0 -0.595596 0.938702 1.861929 16 1 0 -0.612770 -0.824432 1.915204 17 1 0 0.332403 -0.947283 -0.368416 18 1 0 -1.109831 0.065161 -0.394927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535622 0.000000 3 C 2.553753 1.535503 0.000000 4 C 2.942681 2.509442 1.525813 0.000000 5 C 2.552360 2.972208 2.549493 1.525398 0.000000 6 C 1.536534 2.539083 2.974678 2.509947 1.542243 7 H 2.175832 3.489882 3.966048 3.458594 2.167730 8 H 2.166934 2.838261 3.396303 2.796844 2.168554 9 H 2.848927 3.382346 2.823018 2.146937 1.095369 10 H 3.501502 3.958126 3.484934 2.154267 1.094462 11 H 3.321980 2.754403 2.122492 1.094889 2.163891 12 Br 4.831451 4.311485 2.918359 1.988899 2.907977 13 Br 3.376756 2.893224 1.994352 2.916407 3.377225 14 H 3.505933 2.187452 1.089734 2.166987 3.491255 15 H 2.169703 1.101095 2.136343 2.769076 3.378688 16 H 2.183982 1.094630 2.160167 3.455867 3.964952 17 H 1.096322 2.155132 2.848181 3.378386 2.849670 18 H 1.096409 2.164017 3.492877 3.924064 3.500806 6 7 8 9 10 6 C 0.000000 7 H 1.096541 0.000000 8 H 1.100019 1.759385 0.000000 9 H 2.180427 2.489145 3.077726 0.000000 10 H 2.184142 2.523898 2.476302 1.765589 0.000000 11 H 2.780183 3.784905 2.618847 3.058750 2.480872 12 Br 4.307709 5.074876 4.615935 3.070502 3.019605 13 Br 3.981869 4.650480 4.788219 2.923815 4.342038 14 H 3.968393 5.001758 4.219731 3.805111 4.304612 15 H 2.827544 3.833896 2.683851 4.053518 4.184121 16 H 3.495166 4.331290 3.841421 4.200390 4.994769 17 H 2.168063 2.478681 3.070194 2.710414 3.852507 18 H 2.174961 2.532583 2.469914 3.855662 4.332504 11 12 13 14 15 11 H 0.000000 12 Br 2.477496 0.000000 13 Br 3.873602 3.515835 0.000000 14 H 2.448013 3.038566 2.484925 0.000000 15 H 2.559054 4.591598 3.861390 2.465077 0.000000 16 H 3.746184 5.077750 2.987955 2.511352 1.764022 17 H 4.023025 5.036406 2.945328 3.842118 3.064728 18 H 4.115662 5.865796 4.345586 4.327630 2.474047 16 17 18 16 H 0.000000 17 H 2.474543 0.000000 18 H 2.524905 1.762323 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 -2.517825 1.198014 -0.033428 2 6 0 -1.938538 0.506090 1.209070 3 6 0 -0.556945 -0.110990 0.947954 4 6 0 0.385814 0.939379 0.368268 5 6 0 -0.150194 1.599934 -0.897907 6 6 0 -1.532923 2.222702 -0.617309 7 1 0 -1.932888 2.650148 -1.544521 8 1 0 -1.415856 3.059972 0.086478 9 1 0 -0.225426 0.844619 -1.687636 10 1 0 0.556012 2.363112 -1.239489 11 1 0 0.547526 1.690380 1.148414 12 35 0 2.208655 0.201737 0.070184 13 35 0 -0.748230 -1.666906 -0.284919 14 1 0 -0.135317 -0.553258 1.850257 15 1 0 -1.816541 1.241594 2.019354 16 1 0 -2.616010 -0.268743 1.581738 17 1 0 -2.748804 0.435683 -0.786703 18 1 0 -3.463886 1.686643 0.227959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1574466 0.7302722 0.5106847 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 951.5773613474 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= 7.32D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379079/Gau-6696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000019 -0.000233 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) = -5378.09554720 A.U. after 6 cycles NFock= 6 Conv=0.94D-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 -0.000006295 -0.000017020 -0.000010718 2 6 0.000015966 -0.000034702 -0.000014411 3 6 -0.000369699 0.000693487 0.000137394 4 6 0.000721839 0.000028056 0.000279532 5 6 0.000007316 0.000029607 0.000029405 6 6 0.000017976 -0.000001533 -0.000012031 7 1 0.000010567 -0.000009312 -0.000011517 8 1 -0.000003092 -0.000009809 -0.000011819 9 1 0.000008217 0.000006228 0.000012580 10 1 0.000005695 0.000001940 0.000006669 11 1 -0.000021726 0.000036842 0.000006293 12 35 -0.000735089 -0.000015767 -0.000280538 13 35 0.000346238 -0.000672156 -0.000114309 14 1 -0.000013221 -0.000010297 0.000016155 15 1 -0.000026319 0.000006704 -0.000004841 16 1 -0.000009446 -0.000002550 -0.000015710 17 1 0.000029894 -0.000013670 -0.000004186 18 1 0.000021177 -0.000016048 -0.000007947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735089 RMS 0.000213055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000779287 RMS 0.000105852 Search for a local minimum. Step number 13 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 12 13 DE= -5.76D-07 DEPred=-2.20D-07 R= 2.62D+00 Trust test= 2.62D+00 RLast= 2.40D-03 DXMaxT set to 1.04D+00 ITU= 0 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00680 0.00686 0.00915 0.02132 0.02142 Eigenvalues --- 0.03631 0.04116 0.04305 0.04606 0.04802 Eigenvalues --- 0.04840 0.04944 0.05576 0.05817 0.06169 Eigenvalues --- 0.06588 0.07555 0.08143 0.08210 0.08317 Eigenvalues --- 0.08403 0.08673 0.09292 0.10618 0.12147 Eigenvalues --- 0.13182 0.15496 0.17784 0.18122 0.22358 Eigenvalues --- 0.23192 0.26056 0.28277 0.29077 0.30074 Eigenvalues --- 0.30597 0.30844 0.32747 0.32777 0.32827 Eigenvalues --- 0.32879 0.32909 0.32924 0.32945 0.33005 Eigenvalues --- 0.33505 0.37531 4.06631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.39473479D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49199 -0.33051 -0.13164 -0.02169 -0.00814 Iteration 1 RMS(Cart)= 0.00018357 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90190 0.00000 -0.00011 -0.00003 -0.00014 2.90176 R2 2.90363 0.00001 -0.00007 0.00005 -0.00002 2.90361 R3 2.07175 0.00001 -0.00002 0.00002 -0.00001 2.07174 R4 2.07191 -0.00001 0.00005 -0.00002 0.00003 2.07194 R5 2.90168 0.00000 0.00022 0.00003 0.00024 2.90192 R6 2.08077 0.00002 -0.00010 0.00003 -0.00008 2.08069 R7 2.06855 0.00000 0.00000 0.00000 -0.00001 2.06854 R8 2.88337 0.00003 -0.00017 -0.00005 -0.00022 2.88315 R9 3.76878 0.00077 -0.00008 0.00016 0.00008 3.76886 R10 2.05930 0.00001 -0.00002 0.00002 0.00000 2.05930 R11 2.88258 -0.00001 0.00028 0.00002 0.00030 2.88289 R12 2.06904 0.00003 -0.00009 0.00005 -0.00003 2.06901 R13 3.75848 -0.00078 -0.00028 -0.00023 -0.00051 3.75797 R14 2.91442 0.00001 -0.00013 -0.00003 -0.00017 2.91425 R15 2.06995 0.00000 -0.00003 -0.00001 -0.00004 2.06991 R16 2.06823 0.00000 0.00001 0.00001 0.00002 2.06825 R17 2.07216 0.00001 -0.00001 0.00002 0.00001 2.07217 R18 2.07874 0.00000 0.00001 0.00001 0.00001 2.07875 A1 1.94566 0.00001 -0.00002 0.00000 -0.00003 1.94564 A2 1.89874 0.00000 0.00004 0.00000 0.00005 1.89879 A3 1.91072 -0.00001 0.00011 0.00000 0.00012 1.91084 A4 1.91524 0.00000 0.00009 -0.00001 0.00009 1.91533 A5 1.92461 0.00000 -0.00010 -0.00001 -0.00011 1.92450 A6 1.86701 0.00000 -0.00013 0.00001 -0.00012 1.86690 A7 1.96374 0.00000 0.00002 0.00000 0.00002 1.96376 A8 1.91372 0.00000 0.00006 0.00006 0.00012 1.91384 A9 1.94007 0.00000 0.00013 0.00001 0.00014 1.94021 A10 1.86909 0.00000 -0.00007 -0.00008 -0.00015 1.86894 A11 1.90742 0.00001 -0.00029 0.00003 -0.00025 1.90716 A12 1.86593 0.00000 0.00015 -0.00003 0.00012 1.86604 A13 1.92186 0.00000 0.00009 0.00002 0.00011 1.92197 A14 1.90959 -0.00001 0.00009 -0.00008 0.00001 1.90960 A15 1.95026 0.00000 -0.00031 -0.00004 -0.00036 1.94991 A16 1.94064 0.00001 -0.00003 0.00004 0.00001 1.94064 A17 1.93360 0.00001 -0.00004 0.00012 0.00008 1.93368 A18 1.80528 -0.00001 0.00021 -0.00007 0.00014 1.80542 A19 1.97833 0.00000 -0.00011 0.00009 -0.00002 1.97832 A20 1.86788 0.00000 -0.00004 -0.00003 -0.00007 1.86782 A21 1.94756 0.00001 0.00006 0.00009 0.00015 1.94771 A22 1.92444 0.00000 -0.00011 -0.00014 -0.00025 1.92419 A23 1.93719 0.00000 -0.00006 -0.00003 -0.00009 1.93710 A24 1.79858 -0.00001 0.00029 0.00000 0.00029 1.79887 A25 1.91653 0.00000 0.00004 -0.00001 0.00004 1.91657 A26 1.90073 0.00000 -0.00007 -0.00004 -0.00011 1.90062 A27 1.91165 0.00000 -0.00019 0.00002 -0.00017 1.91148 A28 1.92628 -0.00001 0.00023 0.00002 0.00025 1.92653 A29 1.93234 0.00000 -0.00009 0.00005 -0.00004 1.93230 A30 1.87563 0.00000 0.00007 -0.00004 0.00003 1.87566 A31 1.95469 0.00000 0.00018 0.00003 0.00021 1.95491 A32 1.92567 0.00000 -0.00001 0.00000 -0.00001 1.92566 A33 1.90995 0.00000 -0.00001 -0.00004 -0.00004 1.90990 A34 1.90772 0.00001 -0.00006 0.00004 -0.00002 1.90770 A35 1.90535 0.00000 -0.00008 0.00001 -0.00007 1.90528 A36 1.85783 0.00000 -0.00004 -0.00005 -0.00009 1.85775 D1 -0.93053 0.00000 0.00017 0.00000 0.00016 -0.93036 D2 1.14754 0.00000 0.00013 -0.00006 0.00007 1.14761 D3 -3.07630 -0.00001 0.00043 -0.00006 0.00038 -3.07592 D4 1.18381 0.00000 0.00030 -0.00001 0.00029 1.18410 D5 -3.02131 0.00000 0.00026 -0.00007 0.00019 -3.02111 D6 -0.96196 -0.00001 0.00057 -0.00007 0.00050 -0.96146 D7 -3.06475 0.00000 0.00023 0.00001 0.00024 -3.06451 D8 -0.98668 0.00000 0.00020 -0.00005 0.00014 -0.98654 D9 1.07267 0.00000 0.00050 -0.00004 0.00045 1.07312 D10 0.93827 0.00000 -0.00014 0.00002 -0.00012 0.93815 D11 3.06757 0.00000 -0.00010 0.00009 0.00000 3.06757 D12 -1.17705 0.00000 -0.00015 0.00001 -0.00014 -1.17719 D13 -1.16643 0.00000 -0.00025 0.00003 -0.00022 -1.16665 D14 0.96288 0.00000 -0.00020 0.00010 -0.00010 0.96277 D15 3.00144 0.00000 -0.00026 0.00002 -0.00024 3.00120 D16 3.06447 0.00000 -0.00008 0.00002 -0.00006 3.06441 D17 -1.08941 0.00000 -0.00004 0.00009 0.00005 -1.08936 D18 0.94915 0.00000 -0.00010 0.00001 -0.00009 0.94906 D19 0.93346 0.00000 0.00005 -0.00007 -0.00002 0.93344 D20 -1.20445 -0.00001 -0.00003 -0.00008 -0.00011 -1.20456 D21 3.09016 0.00001 -0.00016 0.00007 -0.00009 3.09007 D22 -1.17048 0.00000 0.00000 -0.00009 -0.00009 -1.17057 D23 2.97480 -0.00001 -0.00007 -0.00010 -0.00018 2.97462 D24 0.98622 0.00001 -0.00020 0.00005 -0.00015 0.98607 D25 3.09743 0.00000 0.00001 -0.00003 -0.00002 3.09741 D26 0.95952 -0.00001 -0.00007 -0.00004 -0.00011 0.95942 D27 -1.02906 0.00001 -0.00019 0.00011 -0.00008 -1.02914 D28 -0.97281 0.00000 0.00005 0.00013 0.00018 -0.97263 D29 1.15265 0.00000 -0.00019 -0.00001 -0.00019 1.15246 D30 3.10796 0.00000 0.00017 0.00002 0.00019 3.10815 D31 1.14669 -0.00001 0.00020 0.00008 0.00028 1.14697 D32 -3.01103 -0.00001 -0.00003 -0.00006 -0.00010 -3.01113 D33 -1.05572 -0.00001 0.00032 -0.00003 0.00029 -1.05543 D34 -3.13918 0.00000 0.00041 0.00009 0.00050 -3.13868 D35 -1.01372 0.00000 0.00018 -0.00005 0.00013 -1.01359 D36 0.94159 0.00000 0.00053 -0.00002 0.00051 0.94210 D37 0.98239 -0.00001 -0.00014 -0.00014 -0.00028 0.98211 D38 -1.12868 0.00000 -0.00040 -0.00013 -0.00054 -1.12922 D39 3.10788 0.00000 -0.00034 -0.00007 -0.00041 3.10747 D40 -1.11114 -0.00001 0.00006 -0.00006 0.00000 -1.11114 D41 3.06097 0.00000 -0.00020 -0.00006 -0.00026 3.06071 D42 1.01435 0.00000 -0.00014 0.00001 -0.00014 1.01421 D43 -3.09289 0.00000 -0.00019 0.00003 -0.00016 -3.09305 D44 1.07922 0.00001 -0.00046 0.00004 -0.00042 1.07880 D45 -0.96740 0.00001 -0.00040 0.00010 -0.00029 -0.96770 D46 -0.95216 0.00000 0.00013 0.00009 0.00021 -0.95195 D47 -3.09170 0.00000 0.00005 0.00004 0.00009 -3.09160 D48 1.16582 0.00000 0.00018 0.00007 0.00025 1.16606 D49 1.14345 0.00000 0.00021 0.00004 0.00025 1.14370 D50 -0.99609 0.00000 0.00014 0.00000 0.00013 -0.99596 D51 -3.02176 0.00000 0.00026 0.00003 0.00029 -3.02148 D52 -3.06523 0.00000 0.00039 0.00003 0.00042 -3.06481 D53 1.07841 0.00000 0.00032 -0.00001 0.00030 1.07872 D54 -0.94726 0.00000 0.00044 0.00002 0.00046 -0.94680 Item Value Threshold Converged? Maximum Force 0.000779 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-2.284546D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077383 0.011652 -0.030034 2 6 0 -0.074992 0.036376 1.505311 3 6 0 1.344237 0.073334 2.090620 4 6 0 2.132111 1.230567 1.484144 5 6 0 2.185402 1.192657 -0.040011 6 6 0 0.753722 1.165283 -0.612535 7 1 0 0.801722 1.086462 -1.705191 8 1 0 0.257813 2.121839 -0.390875 9 1 0 2.738761 0.300880 -0.353562 10 1 0 2.733082 2.065612 -0.408610 11 1 0 1.655138 2.155730 1.823722 12 35 0 3.959723 1.356715 2.257820 13 35 0 2.247858 -1.671449 1.748837 14 1 0 1.330341 0.142696 3.178055 15 1 0 -0.595541 0.938669 1.861985 16 1 0 -0.612579 -0.824508 1.915295 17 1 0 0.332061 -0.947381 -0.368449 18 1 0 -1.109876 0.065368 -0.395024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535546 0.000000 3 C 2.553817 1.535632 0.000000 4 C 2.942847 2.509551 1.525696 0.000000 5 C 2.552462 2.972269 2.549516 1.525557 0.000000 6 C 1.536524 2.538990 2.974578 2.510036 1.542154 7 H 2.175820 3.489790 3.965972 3.458693 2.167642 8 H 2.166898 2.838210 3.396249 2.796972 2.168429 9 H 2.849384 3.382688 2.823208 2.146976 1.095347 10 H 3.501540 3.958052 3.484855 2.154294 1.094473 11 H 3.321912 2.754342 2.122326 1.094871 2.163836 12 Br 4.831324 4.311437 2.918182 1.988631 2.907775 13 Br 3.376974 2.893372 1.994395 2.916360 3.377422 14 H 3.505808 2.187313 1.089734 2.166941 3.491346 15 H 2.169697 1.101055 2.136310 2.769126 3.378719 16 H 2.184011 1.094627 2.160090 3.455799 3.964956 17 H 1.096318 2.155098 2.848400 3.378719 2.850001 18 H 1.096424 2.164047 3.493016 3.924212 3.500810 6 7 8 9 10 6 C 0.000000 7 H 1.096546 0.000000 8 H 1.100027 1.759338 0.000000 9 H 2.180514 2.489209 3.077725 0.000000 10 H 2.184043 2.523888 2.475972 1.765599 0.000000 11 H 2.780087 3.784822 2.618798 3.058638 2.480603 12 Br 4.307439 5.074590 4.615749 3.069992 3.019442 13 Br 3.981905 4.650558 4.788286 2.924235 4.342308 14 H 3.968218 5.001623 4.219548 3.805390 4.304586 15 H 2.827564 3.833919 2.683930 4.053764 4.183938 16 H 3.495136 4.331278 3.841479 4.200678 4.994675 17 H 2.168116 2.478705 3.070200 2.711197 3.852875 18 H 2.174885 2.532464 2.469750 3.856060 4.332377 11 12 13 14 15 11 H 0.000000 12 Br 2.477494 0.000000 13 Br 3.873528 3.515582 0.000000 14 H 2.447860 3.038803 2.485080 0.000000 15 H 2.558957 4.591501 3.861404 2.464678 0.000000 16 H 3.746030 5.077500 2.987829 2.510973 1.764065 17 H 4.023113 5.036475 2.945752 3.842203 3.064714 18 H 4.115549 5.865662 4.345923 4.327532 2.474123 16 17 18 16 H 0.000000 17 H 2.474456 0.000000 18 H 2.525224 1.762256 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 -2.517940 1.197925 -0.033521 2 6 0 -1.938744 0.506006 1.208928 3 6 0 -0.556949 -0.110991 0.947923 4 6 0 0.385833 0.939287 0.368418 5 6 0 -0.150175 1.600088 -0.897821 6 6 0 -1.532961 2.222561 -0.617339 7 1 0 -1.932871 2.650036 -1.544567 8 1 0 -1.416020 3.059868 0.086437 9 1 0 -0.224893 0.844908 -1.687698 10 1 0 0.556006 2.363511 -1.238943 11 1 0 0.547240 1.690336 1.148555 12 35 0 2.208459 0.201892 0.070193 13 35 0 -0.747955 -1.667019 -0.284922 14 1 0 -0.135670 -0.553092 1.850470 15 1 0 -1.816761 1.241364 2.019293 16 1 0 -2.615985 -0.269089 1.581460 17 1 0 -2.749064 0.435634 -0.786786 18 1 0 -3.463975 1.686705 0.227745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1573912 0.7303614 0.5107117 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 951.5965673070 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= 7.32D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379079/Gau-6696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000019 -0.000040 Ang= -0.01 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) = -5378.09554764 A.U. after 7 cycles NFock= 7 Conv=0.27D-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 -0.000015396 -0.000021621 -0.000041448 2 6 0.000097991 -0.000057057 0.000028426 3 6 -0.000446075 0.000647242 0.000140085 4 6 0.000683912 0.000054760 0.000157310 5 6 0.000032741 0.000039379 0.000122462 6 6 -0.000004804 0.000013400 -0.000046700 7 1 0.000008727 -0.000012515 -0.000011127 8 1 -0.000004580 -0.000013507 -0.000008765 9 1 0.000002172 -0.000008475 -0.000004150 10 1 0.000007790 -0.000008929 0.000002410 11 1 -0.000015396 0.000053536 0.000026089 12 35 -0.000687046 -0.000003832 -0.000247441 13 35 0.000332956 -0.000658181 -0.000112846 14 1 0.000013945 -0.000019683 0.000020801 15 1 -0.000048200 0.000021076 -0.000004102 16 1 -0.000027529 0.000003311 -0.000024695 17 1 0.000044281 -0.000013486 -0.000001628 18 1 0.000024510 -0.000015420 0.000005320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687046 RMS 0.000205121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000754727 RMS 0.000101725 Search for a local minimum. Step number 14 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 12 13 14 DE= -4.37D-07 DEPred=-2.28D-07 R= 1.91D+00 Trust test= 1.91D+00 RLast= 2.19D-03 DXMaxT set to 1.04D+00 ITU= 0 0 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00682 0.00688 0.00969 0.02119 0.02137 Eigenvalues --- 0.03740 0.04117 0.04320 0.04598 0.04745 Eigenvalues --- 0.04930 0.04952 0.05600 0.05831 0.06132 Eigenvalues --- 0.06601 0.07629 0.08142 0.08234 0.08320 Eigenvalues --- 0.08481 0.08678 0.09150 0.10602 0.12138 Eigenvalues --- 0.13171 0.15566 0.17675 0.18254 0.22228 Eigenvalues --- 0.23041 0.25147 0.27925 0.29096 0.29947 Eigenvalues --- 0.30566 0.30765 0.32767 0.32792 0.32837 Eigenvalues --- 0.32888 0.32916 0.32923 0.32946 0.33029 Eigenvalues --- 0.33539 0.37515 2.32731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.22032191D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.72501 -1.77339 -0.09551 0.13908 0.00481 Iteration 1 RMS(Cart)= 0.00022288 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90176 0.00002 -0.00023 0.00003 -0.00020 2.90156 R2 2.90361 0.00002 -0.00002 0.00002 0.00000 2.90361 R3 2.07174 0.00001 0.00001 -0.00002 -0.00001 2.07174 R4 2.07194 -0.00002 0.00003 0.00001 0.00003 2.07197 R5 2.90192 -0.00004 0.00038 -0.00008 0.00030 2.90223 R6 2.08069 0.00004 -0.00007 -0.00001 -0.00007 2.08062 R7 2.06854 0.00000 -0.00002 0.00002 -0.00001 2.06854 R8 2.88315 0.00008 -0.00039 -0.00007 -0.00046 2.88268 R9 3.76886 0.00075 0.00023 0.00029 0.00052 3.76938 R10 2.05930 0.00002 0.00003 0.00000 0.00003 2.05932 R11 2.88289 -0.00005 0.00045 -0.00004 0.00042 2.88330 R12 2.06901 0.00005 0.00001 0.00001 0.00002 2.06902 R13 3.75797 -0.00072 -0.00074 -0.00032 -0.00105 3.75691 R14 2.91425 0.00003 -0.00023 -0.00003 -0.00026 2.91399 R15 2.06991 0.00001 -0.00006 0.00004 -0.00002 2.06989 R16 2.06825 -0.00001 0.00003 -0.00001 0.00002 2.06827 R17 2.07217 0.00001 0.00003 -0.00001 0.00001 2.07218 R18 2.07875 0.00000 0.00002 0.00001 0.00003 2.07878 A1 1.94564 0.00001 -0.00004 0.00001 -0.00003 1.94560 A2 1.89879 -0.00001 0.00009 -0.00007 0.00002 1.89881 A3 1.91084 -0.00001 0.00013 0.00007 0.00020 1.91104 A4 1.91533 0.00000 0.00011 -0.00004 0.00008 1.91540 A5 1.92450 0.00000 -0.00015 0.00001 -0.00014 1.92436 A6 1.86690 0.00001 -0.00014 0.00002 -0.00012 1.86677 A7 1.96376 -0.00001 -0.00002 0.00004 0.00002 1.96378 A8 1.91384 -0.00001 0.00024 -0.00006 0.00018 1.91402 A9 1.94021 -0.00001 0.00017 0.00002 0.00019 1.94040 A10 1.86894 0.00002 -0.00018 -0.00004 -0.00023 1.86871 A11 1.90716 0.00001 -0.00037 0.00007 -0.00030 1.90687 A12 1.86604 -0.00001 0.00017 -0.00004 0.00012 1.86617 A13 1.92197 0.00001 0.00018 0.00000 0.00018 1.92215 A14 1.90960 -0.00002 -0.00008 -0.00004 -0.00011 1.90949 A15 1.94991 0.00001 -0.00049 0.00013 -0.00035 1.94955 A16 1.94064 0.00001 -0.00003 -0.00002 -0.00005 1.94059 A17 1.93368 0.00000 0.00024 -0.00003 0.00020 1.93389 A18 1.80542 -0.00001 0.00016 -0.00005 0.00012 1.80553 A19 1.97832 -0.00001 -0.00002 -0.00007 -0.00009 1.97823 A20 1.86782 0.00001 -0.00002 -0.00009 -0.00010 1.86771 A21 1.94771 0.00000 0.00023 0.00006 0.00029 1.94800 A22 1.92419 0.00001 -0.00037 0.00005 -0.00033 1.92386 A23 1.93710 0.00000 -0.00017 0.00004 -0.00013 1.93697 A24 1.79887 -0.00002 0.00038 0.00001 0.00039 1.79926 A25 1.91657 0.00001 0.00006 -0.00001 0.00005 1.91661 A26 1.90062 0.00001 -0.00020 0.00011 -0.00009 1.90053 A27 1.91148 0.00000 -0.00022 -0.00004 -0.00026 1.91122 A28 1.92653 -0.00002 0.00031 0.00000 0.00032 1.92684 A29 1.93230 0.00000 -0.00001 -0.00002 -0.00003 1.93227 A30 1.87566 0.00000 0.00005 -0.00003 0.00001 1.87567 A31 1.95491 -0.00002 0.00031 -0.00006 0.00025 1.95516 A32 1.92566 0.00000 -0.00005 0.00003 -0.00002 1.92564 A33 1.90990 0.00001 -0.00006 -0.00001 -0.00007 1.90983 A34 1.90770 0.00002 0.00001 0.00000 0.00001 1.90772 A35 1.90528 0.00000 -0.00010 0.00004 -0.00006 1.90521 A36 1.85775 0.00000 -0.00013 0.00001 -0.00012 1.85763 D1 -0.93036 -0.00001 0.00016 0.00013 0.00029 -0.93007 D2 1.14761 0.00000 0.00008 0.00006 0.00014 1.14775 D3 -3.07592 -0.00002 0.00054 -0.00001 0.00052 -3.07540 D4 1.18410 -0.00001 0.00034 0.00004 0.00038 1.18448 D5 -3.02111 0.00000 0.00025 -0.00002 0.00023 -3.02089 D6 -0.96146 -0.00002 0.00071 -0.00010 0.00061 -0.96085 D7 -3.06451 -0.00001 0.00029 0.00006 0.00036 -3.06415 D8 -0.98654 0.00000 0.00021 0.00000 0.00020 -0.98633 D9 1.07312 -0.00002 0.00066 -0.00008 0.00058 1.07370 D10 0.93815 0.00000 -0.00014 -0.00007 -0.00020 0.93795 D11 3.06757 0.00000 0.00005 -0.00009 -0.00003 3.06753 D12 -1.17719 0.00000 -0.00017 -0.00007 -0.00024 -1.17743 D13 -1.16665 0.00000 -0.00030 0.00004 -0.00026 -1.16690 D14 0.96277 0.00000 -0.00011 0.00002 -0.00009 0.96269 D15 3.00120 0.00000 -0.00033 0.00004 -0.00029 3.00091 D16 3.06441 -0.00001 -0.00011 0.00004 -0.00007 3.06434 D17 -1.08936 -0.00001 0.00009 0.00002 0.00010 -1.08926 D18 0.94906 -0.00001 -0.00014 0.00004 -0.00010 0.94896 D19 0.93344 -0.00001 0.00005 -0.00005 0.00000 0.93344 D20 -1.20456 -0.00001 0.00002 0.00000 0.00002 -1.20454 D21 3.09007 0.00001 0.00014 0.00000 0.00014 3.09021 D22 -1.17057 -0.00001 -0.00011 0.00003 -0.00008 -1.17065 D23 2.97462 -0.00001 -0.00014 0.00008 -0.00006 2.97456 D24 0.98607 0.00001 -0.00002 0.00008 0.00006 0.98613 D25 3.09741 -0.00001 -0.00002 0.00006 0.00004 3.09746 D26 0.95942 -0.00001 -0.00005 0.00011 0.00006 0.95948 D27 -1.02914 0.00000 0.00007 0.00012 0.00019 -1.02895 D28 -0.97263 0.00000 0.00024 -0.00010 0.00013 -0.97250 D29 1.15246 0.00002 -0.00026 -0.00015 -0.00040 1.15205 D30 3.10815 0.00000 0.00029 -0.00015 0.00014 3.10829 D31 1.14697 -0.00002 0.00024 -0.00016 0.00008 1.14705 D32 -3.01113 0.00000 -0.00025 -0.00021 -0.00046 -3.01159 D33 -1.05543 -0.00002 0.00030 -0.00021 0.00009 -1.05535 D34 -3.13868 -0.00002 0.00057 -0.00025 0.00032 -3.13837 D35 -1.01359 -0.00001 0.00007 -0.00030 -0.00022 -1.01381 D36 0.94210 -0.00002 0.00063 -0.00030 0.00032 0.94243 D37 0.98211 0.00000 -0.00046 0.00022 -0.00024 0.98187 D38 -1.12922 0.00001 -0.00075 0.00015 -0.00060 -1.12982 D39 3.10747 0.00001 -0.00057 0.00015 -0.00041 3.10705 D40 -1.11114 -0.00002 -0.00015 0.00034 0.00019 -1.11096 D41 3.06071 0.00000 -0.00045 0.00027 -0.00018 3.06053 D42 1.01421 -0.00001 -0.00027 0.00028 0.00001 1.01422 D43 -3.09305 0.00000 -0.00030 0.00028 -0.00003 -3.09308 D44 1.07880 0.00001 -0.00060 0.00021 -0.00039 1.07841 D45 -0.96770 0.00001 -0.00042 0.00021 -0.00020 -0.96790 D46 -0.95195 0.00000 0.00036 -0.00013 0.00022 -0.95172 D47 -3.09160 0.00000 0.00020 -0.00013 0.00008 -3.09153 D48 1.16606 -0.00001 0.00041 -0.00016 0.00025 1.16632 D49 1.14370 0.00000 0.00034 0.00000 0.00034 1.14404 D50 -0.99596 0.00001 0.00019 0.00001 0.00020 -0.99576 D51 -3.02148 0.00000 0.00040 -0.00003 0.00037 -3.02110 D52 -3.06481 -0.00001 0.00060 -0.00006 0.00054 -3.06427 D53 1.07872 0.00000 0.00044 -0.00005 0.00039 1.07911 D54 -0.94680 -0.00001 0.00065 -0.00008 0.00057 -0.94623 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-4.045163D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077503 0.011674 -0.029980 2 6 0 -0.075052 0.036424 1.505260 3 6 0 1.344333 0.073473 2.090607 4 6 0 2.132224 1.230485 1.484346 5 6 0 2.185430 1.192616 -0.040033 6 6 0 0.753871 1.165110 -0.612486 7 1 0 0.801850 1.086245 -1.705146 8 1 0 0.258002 2.121740 -0.390982 9 1 0 2.739190 0.301087 -0.353540 10 1 0 2.732886 2.065830 -0.408385 11 1 0 1.654958 2.155612 1.823638 12 35 0 3.959462 1.356716 2.257460 13 35 0 2.247994 -1.671571 1.748659 14 1 0 1.330066 0.142710 3.178059 15 1 0 -0.595449 0.938689 1.862108 16 1 0 -0.612338 -0.824533 1.915473 17 1 0 0.331612 -0.947492 -0.368409 18 1 0 -1.109935 0.065687 -0.395149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535441 0.000000 3 C 2.553884 1.535793 0.000000 4 C 2.943055 2.509639 1.525451 0.000000 5 C 2.552565 2.972288 2.549423 1.525778 0.000000 6 C 1.536525 2.538877 2.974396 2.510147 1.542018 7 H 2.175809 3.489669 3.965821 3.458838 2.167535 8 H 2.166856 2.838169 3.396145 2.797124 2.168275 9 H 2.849949 3.383068 2.823348 2.147094 1.095336 10 H 3.501576 3.957909 3.484613 2.154304 1.094483 11 H 3.321715 2.754135 2.122042 1.094880 2.163800 12 Br 4.831003 4.311180 2.917781 1.988073 2.907334 13 Br 3.377100 2.893620 1.994670 2.916366 3.377411 14 H 3.505700 2.187215 1.089747 2.166882 3.491428 15 H 2.169705 1.101016 2.136251 2.769125 3.378744 16 H 2.184050 1.094622 2.160011 3.455661 3.964896 17 H 1.096316 2.155018 2.848637 3.379125 2.850357 18 H 1.096441 2.164115 3.493204 3.924392 3.500787 6 7 8 9 10 6 C 0.000000 7 H 1.096552 0.000000 8 H 1.100042 1.759275 0.000000 9 H 2.180615 2.489297 3.077739 0.000000 10 H 2.183909 2.523902 2.475578 1.765607 0.000000 11 H 2.779884 3.784661 2.618621 3.058582 2.480305 12 Br 4.306868 5.074043 4.615226 3.069322 3.018949 13 Br 3.981729 4.650339 4.788251 2.924362 4.342364 14 H 3.968065 5.001496 4.219471 3.805642 4.304518 15 H 2.827640 3.833995 2.684102 4.054066 4.183707 16 H 3.495109 4.331268 3.841582 4.200974 4.994501 17 H 2.168170 2.478724 3.070198 2.712121 3.853288 18 H 2.174797 2.532302 2.469540 3.856541 4.332208 11 12 13 14 15 11 H 0.000000 12 Br 2.477332 0.000000 13 Br 3.873583 3.515469 0.000000 14 H 2.447813 3.038920 2.485436 0.000000 15 H 2.558655 4.591107 3.861541 2.464329 0.000000 16 H 3.745708 5.077022 2.987775 2.510501 1.764111 17 H 4.023129 5.036452 2.945978 3.842250 3.064690 18 H 4.115269 5.865311 4.346224 4.327511 2.474275 16 17 18 16 H 0.000000 17 H 2.474323 0.000000 18 H 2.525681 1.762187 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 -2.517711 1.198325 -0.033488 2 6 0 -1.938641 0.506499 1.208943 3 6 0 -0.556761 -0.110740 0.948015 4 6 0 0.386204 0.939025 0.368523 5 6 0 -0.149792 1.599942 -0.897926 6 6 0 -1.532418 2.222499 -0.617590 7 1 0 -1.932270 2.649911 -1.544879 8 1 0 -1.415346 3.059988 0.085972 9 1 0 -0.224162 0.844770 -1.687829 10 1 0 0.556554 2.363373 -1.238723 11 1 0 0.547358 1.690313 1.148497 12 35 0 2.208242 0.201724 0.070192 13 35 0 -0.748143 -1.667024 -0.284894 14 1 0 -0.135931 -0.552829 1.850793 15 1 0 -1.816381 1.241779 2.019283 16 1 0 -2.615727 -0.268691 1.581545 17 1 0 -2.749274 0.435973 -0.786553 18 1 0 -3.463551 1.687609 0.227607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1573677 0.7304546 0.5107628 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 951.6274119342 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= 7.32D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379079/Gau-6696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000005 0.000063 Ang= 0.01 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) = -5378.09554838 A.U. after 7 cycles NFock= 7 Conv=0.37D-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 -0.000016677 -0.000027935 -0.000087687 2 6 0.000195324 -0.000075092 0.000096829 3 6 -0.000549469 0.000511647 0.000151430 4 6 0.000613274 0.000119711 -0.000032469 5 6 0.000070735 0.000062295 0.000233454 6 6 -0.000048247 0.000031619 -0.000090595 7 1 0.000007714 -0.000017488 -0.000010645 8 1 -0.000002745 -0.000020074 -0.000004984 9 1 -0.000010799 -0.000017715 -0.000014120 10 1 0.000009096 -0.000019737 -0.000007463 11 1 -0.000003570 0.000059293 0.000040740 12 35 -0.000573995 0.000007954 -0.000180165 13 35 0.000301640 -0.000599670 -0.000091689 14 1 0.000045059 -0.000032446 0.000015724 15 1 -0.000074338 0.000035148 -0.000006614 16 1 -0.000047848 0.000009429 -0.000037149 17 1 0.000057811 -0.000011666 -0.000000020 18 1 0.000027035 -0.000015273 0.000025424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613274 RMS 0.000190622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685704 RMS 0.000092343 Search for a local minimum. Step number 15 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 12 13 14 15 DE= -7.42D-07 DEPred=-4.05D-07 R= 1.84D+00 Trust test= 1.84D+00 RLast= 2.77D-03 DXMaxT set to 1.04D+00 ITU= 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00687 0.00694 0.00965 0.02112 0.02136 Eigenvalues --- 0.03804 0.04067 0.04312 0.04508 0.04694 Eigenvalues --- 0.04933 0.05015 0.05590 0.05819 0.06332 Eigenvalues --- 0.06618 0.07749 0.08167 0.08260 0.08323 Eigenvalues --- 0.08602 0.08657 0.09220 0.10648 0.12136 Eigenvalues --- 0.13158 0.15674 0.17625 0.18236 0.21796 Eigenvalues --- 0.22677 0.24102 0.27758 0.29152 0.29877 Eigenvalues --- 0.30525 0.30923 0.32757 0.32784 0.32832 Eigenvalues --- 0.32892 0.32917 0.32918 0.32939 0.33036 Eigenvalues --- 0.33520 0.37146 1.28895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.69621710D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.86802 -4.69821 0.93273 0.94020 -0.04275 Iteration 1 RMS(Cart)= 0.00023768 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90156 0.00005 -0.00017 0.00004 -0.00013 2.90143 R2 2.90361 0.00002 0.00009 -0.00001 0.00008 2.90369 R3 2.07174 0.00002 -0.00001 0.00002 0.00002 2.07175 R4 2.07197 -0.00003 0.00000 -0.00001 0.00000 2.07197 R5 2.90223 -0.00010 0.00024 -0.00020 0.00003 2.90226 R6 2.08062 0.00007 0.00000 0.00001 0.00001 2.08063 R7 2.06854 0.00000 0.00000 -0.00001 -0.00001 2.06853 R8 2.88268 0.00019 -0.00052 0.00020 -0.00031 2.88237 R9 3.76938 0.00069 0.00140 0.00036 0.00176 3.77114 R10 2.05932 0.00001 0.00005 0.00001 0.00006 2.05938 R11 2.88330 -0.00011 0.00040 -0.00005 0.00035 2.88365 R12 2.06902 0.00005 0.00014 -0.00003 0.00011 2.06913 R13 3.75691 -0.00059 -0.00176 -0.00035 -0.00212 3.75480 R14 2.91399 0.00007 -0.00028 0.00006 -0.00022 2.91377 R15 2.06989 0.00002 0.00004 -0.00004 -0.00001 2.06988 R16 2.06827 -0.00001 0.00000 0.00004 0.00004 2.06831 R17 2.07218 0.00001 0.00002 -0.00002 0.00000 2.07219 R18 2.07878 -0.00001 0.00005 -0.00002 0.00003 2.07881 A1 1.94560 0.00003 0.00004 -0.00007 -0.00003 1.94557 A2 1.89881 -0.00001 -0.00010 0.00010 0.00000 1.89881 A3 1.91104 -0.00002 0.00024 -0.00013 0.00011 1.91115 A4 1.91540 0.00000 -0.00002 0.00003 0.00001 1.91541 A5 1.92436 -0.00001 -0.00014 0.00007 -0.00007 1.92430 A6 1.86677 0.00002 -0.00002 0.00001 -0.00002 1.86676 A7 1.96378 -0.00001 0.00004 -0.00003 0.00001 1.96380 A8 1.91402 -0.00002 0.00013 0.00002 0.00015 1.91416 A9 1.94040 -0.00001 0.00022 -0.00011 0.00011 1.94051 A10 1.86871 0.00004 -0.00029 0.00008 -0.00021 1.86850 A11 1.90687 0.00002 -0.00013 0.00006 -0.00008 1.90679 A12 1.86617 -0.00001 0.00001 -0.00001 0.00000 1.86617 A13 1.92215 0.00001 0.00021 0.00014 0.00035 1.92250 A14 1.90949 -0.00002 -0.00040 0.00007 -0.00033 1.90916 A15 1.94955 0.00003 -0.00009 0.00010 0.00002 1.94957 A16 1.94059 0.00001 0.00003 -0.00017 -0.00015 1.94045 A17 1.93389 0.00000 0.00041 -0.00002 0.00039 1.93428 A18 1.80553 -0.00002 -0.00019 -0.00014 -0.00033 1.80520 A19 1.97823 -0.00001 -0.00012 0.00005 -0.00007 1.97816 A20 1.86771 0.00001 -0.00016 -0.00012 -0.00029 1.86743 A21 1.94800 -0.00001 0.00056 -0.00018 0.00037 1.94837 A22 1.92386 0.00002 -0.00041 -0.00002 -0.00043 1.92343 A23 1.93697 0.00002 -0.00007 0.00011 0.00004 1.93701 A24 1.79926 -0.00003 0.00021 0.00018 0.00039 1.79965 A25 1.91661 0.00002 0.00005 0.00005 0.00010 1.91672 A26 1.90053 0.00002 0.00002 -0.00013 -0.00011 1.90042 A27 1.91122 0.00000 -0.00031 0.00017 -0.00013 1.91108 A28 1.92684 -0.00004 0.00025 -0.00011 0.00014 1.92698 A29 1.93227 0.00000 0.00002 0.00003 0.00005 1.93232 A30 1.87567 0.00000 -0.00005 -0.00001 -0.00006 1.87561 A31 1.95516 -0.00004 0.00014 -0.00002 0.00012 1.95528 A32 1.92564 -0.00001 -0.00003 -0.00003 -0.00006 1.92558 A33 1.90983 0.00001 -0.00012 0.00007 -0.00005 1.90977 A34 1.90772 0.00003 0.00011 -0.00006 0.00005 1.90777 A35 1.90521 0.00001 0.00003 -0.00001 0.00002 1.90524 A36 1.85763 0.00000 -0.00013 0.00005 -0.00009 1.85754 D1 -0.93007 -0.00003 0.00044 -0.00021 0.00022 -0.92984 D2 1.14775 0.00000 0.00018 -0.00011 0.00007 1.14782 D3 -3.07540 -0.00004 0.00042 -0.00018 0.00023 -3.07517 D4 1.18448 -0.00002 0.00037 -0.00016 0.00021 1.18469 D5 -3.02089 0.00001 0.00011 -0.00005 0.00006 -3.02083 D6 -0.96085 -0.00003 0.00034 -0.00012 0.00022 -0.96063 D7 -3.06415 -0.00002 0.00042 -0.00017 0.00025 -3.06390 D8 -0.98633 0.00001 0.00017 -0.00006 0.00010 -0.98623 D9 1.07370 -0.00003 0.00040 -0.00013 0.00026 1.07396 D10 0.93795 -0.00001 -0.00024 0.00024 0.00000 0.93794 D11 3.06753 0.00000 -0.00003 0.00013 0.00010 3.06764 D12 -1.17743 0.00000 -0.00028 0.00021 -0.00007 -1.17750 D13 -1.16690 -0.00001 -0.00013 0.00014 0.00001 -1.16689 D14 0.96269 0.00000 0.00009 0.00003 0.00012 0.96281 D15 3.00091 0.00000 -0.00017 0.00011 -0.00006 3.00085 D16 3.06434 -0.00002 0.00000 0.00008 0.00007 3.06441 D17 -1.08926 -0.00002 0.00021 -0.00003 0.00018 -1.08908 D18 0.94896 -0.00001 -0.00004 0.00005 0.00000 0.94896 D19 0.93344 -0.00002 -0.00014 -0.00007 -0.00020 0.93323 D20 -1.20454 -0.00002 -0.00004 0.00002 -0.00003 -1.20457 D21 3.09021 0.00000 0.00048 0.00008 0.00056 3.09077 D22 -1.17065 -0.00001 -0.00013 -0.00013 -0.00026 -1.17090 D23 2.97456 -0.00001 -0.00003 -0.00005 -0.00008 2.97448 D24 0.98613 0.00001 0.00049 0.00002 0.00051 0.98664 D25 3.09746 -0.00002 0.00008 -0.00019 -0.00011 3.09735 D26 0.95948 -0.00002 0.00018 -0.00011 0.00007 0.95955 D27 -1.02895 0.00000 0.00070 -0.00004 0.00066 -1.02830 D28 -0.97250 0.00000 0.00010 0.00034 0.00044 -0.97206 D29 1.15205 0.00003 -0.00060 0.00025 -0.00035 1.15170 D30 3.10829 -0.00001 -0.00017 0.00031 0.00014 3.10843 D31 1.14705 -0.00002 -0.00025 0.00041 0.00016 1.14721 D32 -3.01159 0.00001 -0.00095 0.00032 -0.00063 -3.01222 D33 -1.05535 -0.00003 -0.00051 0.00037 -0.00014 -1.05549 D34 -3.13837 -0.00004 -0.00022 0.00012 -0.00010 -3.13847 D35 -1.01381 -0.00001 -0.00093 0.00004 -0.00089 -1.01470 D36 0.94243 -0.00005 -0.00049 0.00009 -0.00040 0.94202 D37 0.98187 -0.00001 -0.00004 -0.00037 -0.00041 0.98146 D38 -1.12982 0.00002 -0.00040 -0.00018 -0.00058 -1.13040 D39 3.10705 0.00001 -0.00018 -0.00019 -0.00037 3.10668 D40 -1.11096 -0.00003 0.00053 -0.00022 0.00031 -1.11065 D41 3.06053 0.00000 0.00018 -0.00003 0.00014 3.06068 D42 1.01422 -0.00001 0.00040 -0.00004 0.00035 1.01457 D43 -3.09308 -0.00001 0.00055 -0.00049 0.00007 -3.09301 D44 1.07841 0.00001 0.00020 -0.00030 -0.00010 1.07831 D45 -0.96790 0.00001 0.00042 -0.00031 0.00011 -0.96779 D46 -0.95172 -0.00001 0.00010 -0.00001 0.00010 -0.95162 D47 -3.09153 0.00000 -0.00003 0.00009 0.00006 -3.09147 D48 1.16632 -0.00001 0.00006 0.00007 0.00012 1.16644 D49 1.14404 0.00000 0.00033 -0.00021 0.00012 1.14416 D50 -0.99576 0.00001 0.00019 -0.00011 0.00008 -0.99568 D51 -3.02110 0.00000 0.00028 -0.00014 0.00014 -3.02096 D52 -3.06427 -0.00002 0.00044 -0.00027 0.00016 -3.06411 D53 1.07911 -0.00001 0.00030 -0.00018 0.00013 1.07924 D54 -0.94623 -0.00003 0.00039 -0.00020 0.00019 -0.94605 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.001379 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-2.866109D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077501 0.011685 -0.029906 2 6 0 -0.075087 0.036515 1.505264 3 6 0 1.344290 0.073803 2.090663 4 6 0 2.132462 1.230464 1.484516 5 6 0 2.185472 1.192631 -0.040056 6 6 0 0.754009 1.165071 -0.612424 7 1 0 0.801903 1.086174 -1.705087 8 1 0 0.258115 2.121726 -0.390999 9 1 0 2.739394 0.301198 -0.353541 10 1 0 2.732908 2.065917 -0.408326 11 1 0 1.654830 2.155602 1.823453 12 35 0 3.958732 1.356813 2.257015 13 35 0 2.248079 -1.672179 1.748412 14 1 0 1.329993 0.142528 3.178179 15 1 0 -0.595460 0.938762 1.862208 16 1 0 -0.612222 -0.824462 1.915622 17 1 0 0.331562 -0.947533 -0.368276 18 1 0 -1.109877 0.065785 -0.395219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535372 0.000000 3 C 2.553852 1.535810 0.000000 4 C 2.943269 2.509824 1.525285 0.000000 5 C 2.552603 2.972329 2.549378 1.525962 0.000000 6 C 1.536566 2.538826 2.974219 2.510292 1.541899 7 H 2.175801 3.489591 3.965703 3.459014 2.167470 8 H 2.166863 2.838122 3.395941 2.797335 2.168199 9 H 2.850168 3.383270 2.823501 2.147174 1.095333 10 H 3.501638 3.957920 3.484498 2.154383 1.094503 11 H 3.321489 2.753976 2.121726 1.094939 2.163692 12 Br 4.830171 4.310453 2.917035 1.986952 2.906534 13 Br 3.377298 2.894107 1.995601 2.916907 3.377821 14 H 3.505705 2.187266 1.089778 2.167039 3.491646 15 H 2.169758 1.101021 2.136112 2.769350 3.378852 16 H 2.184067 1.094619 2.159967 3.455700 3.964900 17 H 1.096324 2.154963 2.848707 3.379313 2.850441 18 H 1.096440 2.164136 3.493224 3.924621 3.500750 6 7 8 9 10 6 C 0.000000 7 H 1.096555 0.000000 8 H 1.100058 1.759233 0.000000 9 H 2.180608 2.489325 3.077738 0.000000 10 H 2.183855 2.523939 2.475483 1.765581 0.000000 11 H 2.779591 3.784410 2.618351 3.058496 2.480148 12 Br 4.305891 5.073172 4.614286 3.068568 3.018198 13 Br 3.981932 4.650441 4.788607 2.924690 4.342804 14 H 3.968125 5.001563 4.219618 3.805868 4.304720 15 H 2.827735 3.834051 2.684201 4.054292 4.183758 16 H 3.495117 4.331260 3.841615 4.201136 4.994489 17 H 2.168217 2.478759 3.070222 2.712417 3.853433 18 H 2.174782 2.532163 2.469476 3.856689 4.332170 11 12 13 14 15 11 H 0.000000 12 Br 2.476692 0.000000 13 Br 3.874208 3.515651 0.000000 14 H 2.448115 3.038634 2.486017 0.000000 15 H 2.558516 4.590349 3.862082 2.464373 0.000000 16 H 3.745504 5.076232 2.987961 2.510242 1.764112 17 H 4.022955 5.035725 2.945933 3.842192 3.064725 18 H 4.115027 5.864461 4.346441 4.327589 2.474407 16 17 18 16 H 0.000000 17 H 2.474281 0.000000 18 H 2.525903 1.762182 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 -2.516734 1.199687 -0.033448 2 6 0 -1.938003 0.507911 1.209083 3 6 0 -0.556364 -0.109981 0.948325 4 6 0 0.387269 0.938706 0.368405 5 6 0 -0.148638 1.599824 -0.898200 6 6 0 -1.530815 2.223109 -0.617917 7 1 0 -1.930562 2.650544 -1.545243 8 1 0 -1.413272 3.060746 0.085415 9 1 0 -0.223293 0.844554 -1.687977 10 1 0 0.558164 2.362814 -1.239103 11 1 0 0.548466 1.690341 1.148118 12 35 0 2.207920 0.200959 0.070176 13 35 0 -0.749125 -1.667107 -0.284811 14 1 0 -0.135967 -0.552567 1.851100 15 1 0 -1.815239 1.243229 2.019320 16 1 0 -2.615338 -0.266942 1.581923 17 1 0 -2.748812 0.437247 -0.786277 18 1 0 -3.462253 1.689684 0.227473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1570984 0.7306041 0.5108047 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 951.6404456182 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= 7.32D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379079/Gau-6696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 -0.000012 0.000250 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) = -5378.09554996 A.U. after 7 cycles NFock= 7 Conv=0.64D-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 -0.000001207 -0.000017190 -0.000121163 2 6 0.000240066 -0.000070328 0.000149554 3 6 -0.000541142 0.000251729 0.000139564 4 6 0.000404408 0.000191925 -0.000203043 5 6 0.000095710 0.000058031 0.000292866 6 6 -0.000095778 0.000033204 -0.000114984 7 1 0.000010085 -0.000019947 -0.000011103 8 1 0.000001748 -0.000026608 -0.000002007 9 1 -0.000016569 -0.000024624 -0.000017724 10 1 0.000000658 -0.000026516 -0.000004413 11 1 0.000004597 0.000042182 0.000043659 12 35 -0.000329320 0.000016397 -0.000063193 13 35 0.000217979 -0.000409531 -0.000051118 14 1 0.000063793 -0.000025619 -0.000011072 15 1 -0.000085369 0.000036194 -0.000019369 16 1 -0.000052273 0.000010410 -0.000042968 17 1 0.000058527 -0.000004419 0.000003887 18 1 0.000024085 -0.000015290 0.000032627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541142 RMS 0.000149094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474481 RMS 0.000067451 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -1.58D-06 DEPred=-2.87D-08 R= 5.52D+01 TightC=F SS= 1.41D+00 RLast= 3.68D-03 DXNew= 1.7495D+00 1.1038D-02 Trust test= 5.52D+01 RLast= 3.68D-03 DXMaxT set to 1.04D+00 ITU= 1 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00687 0.00703 0.00971 0.02107 0.02138 Eigenvalues --- 0.03838 0.03963 0.04260 0.04345 0.04721 Eigenvalues --- 0.04932 0.05097 0.05603 0.05805 0.06489 Eigenvalues --- 0.06681 0.07930 0.08193 0.08307 0.08362 Eigenvalues --- 0.08654 0.08949 0.10032 0.10744 0.12173 Eigenvalues --- 0.13138 0.15532 0.16239 0.18241 0.19945 Eigenvalues --- 0.21762 0.23439 0.27658 0.29235 0.29799 Eigenvalues --- 0.30533 0.31070 0.32712 0.32776 0.32838 Eigenvalues --- 0.32898 0.32906 0.32922 0.32925 0.33029 Eigenvalues --- 0.33366 0.36640 0.65968 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-8.90943477D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.83985 -6.09269 2.51434 1.47308 -0.73459 Iteration 1 RMS(Cart)= 0.00055746 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90143 0.00006 0.00026 0.00004 0.00030 2.90174 R2 2.90369 0.00001 0.00018 -0.00015 0.00003 2.90372 R3 2.07175 0.00001 0.00007 -0.00007 0.00000 2.07175 R4 2.07197 -0.00003 -0.00010 0.00002 -0.00008 2.07189 R5 2.90226 -0.00013 -0.00091 0.00004 -0.00087 2.90139 R6 2.08063 0.00007 0.00025 -0.00003 0.00022 2.08085 R7 2.06853 0.00000 0.00000 0.00000 0.00000 2.06853 R8 2.88237 0.00024 0.00045 0.00027 0.00072 2.88309 R9 3.77114 0.00047 0.00318 0.00021 0.00339 3.77453 R10 2.05938 -0.00002 0.00010 -0.00017 -0.00007 2.05931 R11 2.88365 -0.00014 -0.00037 -0.00002 -0.00040 2.88325 R12 2.06913 0.00003 0.00024 -0.00006 0.00018 2.06932 R13 3.75480 -0.00032 -0.00251 -0.00008 -0.00259 3.75221 R14 2.91377 0.00010 0.00019 0.00012 0.00031 2.91408 R15 2.06988 0.00002 0.00006 0.00003 0.00009 2.06997 R16 2.06831 -0.00002 0.00005 -0.00009 -0.00005 2.06827 R17 2.07219 0.00001 -0.00004 0.00005 0.00001 2.07220 R18 2.07881 -0.00001 -0.00001 -0.00003 -0.00004 2.07877 A1 1.94557 0.00004 -0.00003 0.00010 0.00007 1.94564 A2 1.89881 -0.00002 -0.00005 -0.00009 -0.00014 1.89867 A3 1.91115 -0.00003 -0.00030 0.00002 -0.00028 1.91087 A4 1.91541 -0.00001 -0.00022 0.00000 -0.00022 1.91519 A5 1.92430 -0.00001 0.00028 -0.00002 0.00026 1.92455 A6 1.86676 0.00002 0.00033 -0.00002 0.00031 1.86707 A7 1.96380 -0.00001 -0.00005 0.00006 0.00001 1.96381 A8 1.91416 -0.00003 -0.00013 -0.00022 -0.00035 1.91381 A9 1.94051 -0.00001 -0.00033 0.00006 -0.00027 1.94024 A10 1.86850 0.00006 0.00018 0.00009 0.00027 1.86877 A11 1.90679 0.00002 0.00071 -0.00005 0.00066 1.90745 A12 1.86617 -0.00001 -0.00038 0.00006 -0.00032 1.86585 A13 1.92250 0.00001 0.00041 0.00007 0.00047 1.92298 A14 1.90916 0.00000 -0.00051 0.00016 -0.00036 1.90880 A15 1.94957 0.00004 0.00121 0.00004 0.00125 1.95082 A16 1.94045 -0.00001 -0.00040 -0.00006 -0.00046 1.93999 A17 1.93428 -0.00002 0.00038 -0.00025 0.00013 1.93441 A18 1.80520 -0.00002 -0.00118 0.00004 -0.00114 1.80406 A19 1.97816 -0.00002 0.00001 -0.00032 -0.00031 1.97784 A20 1.86743 0.00001 -0.00045 0.00006 -0.00039 1.86704 A21 1.94837 -0.00002 0.00001 0.00000 0.00001 1.94838 A22 1.92343 0.00003 -0.00005 0.00008 0.00003 1.92345 A23 1.93701 0.00004 0.00048 0.00013 0.00061 1.93762 A24 1.79965 -0.00003 -0.00005 0.00010 0.00005 1.79970 A25 1.91672 0.00004 0.00013 0.00010 0.00023 1.91695 A26 1.90042 0.00002 0.00001 0.00005 0.00006 1.90048 A27 1.91108 -0.00001 0.00047 -0.00024 0.00023 1.91131 A28 1.92698 -0.00005 -0.00063 0.00009 -0.00054 1.92645 A29 1.93232 0.00000 0.00023 -0.00012 0.00011 1.93243 A30 1.87561 0.00001 -0.00021 0.00012 -0.00009 1.87552 A31 1.95528 -0.00005 -0.00046 0.00000 -0.00046 1.95482 A32 1.92558 -0.00001 -0.00010 0.00006 -0.00004 1.92554 A33 1.90977 0.00002 0.00011 -0.00005 0.00006 1.90983 A34 1.90777 0.00004 0.00008 0.00004 0.00012 1.90789 A35 1.90524 0.00000 0.00025 -0.00007 0.00018 1.90542 A36 1.85754 0.00000 0.00017 0.00001 0.00018 1.85772 D1 -0.92984 -0.00003 -0.00032 0.00034 0.00002 -0.92983 D2 1.14782 0.00001 -0.00022 0.00035 0.00013 1.14795 D3 -3.07517 -0.00004 -0.00097 0.00032 -0.00066 -3.07582 D4 1.18469 -0.00003 -0.00065 0.00034 -0.00030 1.18439 D5 -3.02083 0.00001 -0.00055 0.00035 -0.00019 -3.02102 D6 -0.96063 -0.00004 -0.00130 0.00032 -0.00098 -0.96160 D7 -3.06390 -0.00003 -0.00045 0.00028 -0.00017 -3.06407 D8 -0.98623 0.00001 -0.00035 0.00029 -0.00006 -0.98629 D9 1.07396 -0.00004 -0.00110 0.00026 -0.00084 1.07313 D10 0.93794 -0.00001 0.00063 -0.00029 0.00034 0.93828 D11 3.06764 0.00000 0.00034 -0.00019 0.00015 3.06778 D12 -1.17750 0.00000 0.00054 -0.00017 0.00037 -1.17713 D13 -1.16689 -0.00001 0.00086 -0.00024 0.00062 -1.16627 D14 0.96281 0.00000 0.00056 -0.00014 0.00042 0.96323 D15 3.00085 0.00000 0.00077 -0.00012 0.00065 3.00150 D16 3.06441 -0.00003 0.00042 -0.00021 0.00021 3.06462 D17 -1.08908 -0.00002 0.00012 -0.00011 0.00002 -1.08907 D18 0.94896 -0.00001 0.00033 -0.00009 0.00024 0.94920 D19 0.93323 -0.00002 -0.00045 -0.00007 -0.00051 0.93272 D20 -1.20457 -0.00002 0.00013 -0.00014 -0.00001 -1.20458 D21 3.09077 -0.00001 0.00119 -0.00031 0.00088 3.09166 D22 -1.17090 0.00000 -0.00037 0.00011 -0.00026 -1.17117 D23 2.97448 0.00000 0.00020 0.00003 0.00024 2.97471 D24 0.98664 0.00001 0.00126 -0.00013 0.00113 0.98777 D25 3.09735 -0.00003 -0.00038 0.00002 -0.00037 3.09698 D26 0.95955 -0.00002 0.00019 -0.00006 0.00013 0.95968 D27 -1.02830 -0.00001 0.00126 -0.00023 0.00103 -1.02726 D28 -0.97206 0.00000 0.00067 -0.00017 0.00050 -0.97157 D29 1.15170 0.00003 0.00029 -0.00023 0.00006 1.15176 D30 3.10843 -0.00002 -0.00001 -0.00008 -0.00009 3.10834 D31 1.14721 0.00000 0.00002 0.00004 0.00006 1.14727 D32 -3.01222 0.00002 -0.00035 -0.00002 -0.00037 -3.01259 D33 -1.05549 -0.00002 -0.00065 0.00012 -0.00053 -1.05601 D34 -3.13847 -0.00005 -0.00144 -0.00009 -0.00153 -3.14000 D35 -1.01470 -0.00002 -0.00181 -0.00015 -0.00196 -1.01667 D36 0.94202 -0.00006 -0.00211 -0.00001 -0.00212 0.93991 D37 0.98146 0.00000 -0.00029 0.00027 -0.00002 0.98144 D38 -1.13040 0.00003 0.00040 0.00006 0.00046 -1.12994 D39 3.10668 0.00001 0.00037 0.00003 0.00040 3.10708 D40 -1.11065 -0.00002 0.00032 0.00035 0.00067 -1.10998 D41 3.06068 0.00001 0.00101 0.00014 0.00115 3.06183 D42 1.01457 -0.00001 0.00098 0.00011 0.00109 1.01566 D43 -3.09301 -0.00002 0.00013 0.00011 0.00024 -3.09277 D44 1.07831 0.00001 0.00082 -0.00009 0.00072 1.07904 D45 -0.96779 -0.00001 0.00079 -0.00012 0.00067 -0.96712 D46 -0.95162 -0.00002 -0.00049 -0.00016 -0.00064 -0.95227 D47 -3.09147 0.00000 -0.00010 -0.00027 -0.00036 -3.09183 D48 1.16644 -0.00002 -0.00048 -0.00027 -0.00075 1.16569 D49 1.14416 0.00000 -0.00079 0.00003 -0.00076 1.14340 D50 -0.99568 0.00002 -0.00040 -0.00008 -0.00048 -0.99616 D51 -3.02096 0.00000 -0.00078 -0.00008 -0.00086 -3.02182 D52 -3.06411 -0.00003 -0.00130 0.00016 -0.00114 -3.06525 D53 1.07924 -0.00001 -0.00091 0.00005 -0.00086 1.07837 D54 -0.94605 -0.00003 -0.00129 0.00004 -0.00125 -0.94729 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.002429 0.001800 NO RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-1.129518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077282 0.011783 -0.029900 2 6 0 -0.074990 0.036578 1.505430 3 6 0 1.343900 0.074296 2.090778 4 6 0 2.132759 1.230887 1.484437 5 6 0 2.185496 1.192571 -0.039922 6 6 0 0.753905 1.165415 -0.612435 7 1 0 0.801711 1.086542 -1.705109 8 1 0 0.257965 2.121963 -0.390762 9 1 0 2.738591 0.300534 -0.353313 10 1 0 2.733557 2.065199 -0.408754 11 1 0 1.654911 2.156087 1.823214 12 35 0 3.957446 1.357089 2.257179 13 35 0 2.248501 -1.673206 1.747948 14 1 0 1.330846 0.142098 3.178329 15 1 0 -0.595900 0.938796 1.862031 16 1 0 -0.612519 -0.824314 1.915450 17 1 0 0.332424 -0.947215 -0.368120 18 1 0 -1.109721 0.065398 -0.394981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535532 0.000000 3 C 2.553613 1.535351 0.000000 4 C 2.943418 2.510173 1.525664 0.000000 5 C 2.552357 2.972243 2.549256 1.525752 0.000000 6 C 1.536583 2.539034 2.974222 2.510457 1.542064 7 H 2.175790 3.489784 3.965775 3.459151 2.167707 8 H 2.166904 2.838174 3.395620 2.797363 2.168463 9 H 2.849054 3.382430 2.823106 2.147070 1.095380 10 H 3.501551 3.958198 3.484609 2.154346 1.094479 11 H 3.321530 2.754243 2.121832 1.095036 2.163598 12 Br 4.829038 4.309224 2.916140 1.985583 2.905778 13 Br 3.377750 2.894959 1.997397 2.918319 3.378332 14 H 3.506071 2.187715 1.089740 2.167440 3.491570 15 H 2.169728 1.101139 2.136003 2.770103 3.379052 16 H 2.184016 1.094619 2.160049 3.456323 3.964870 17 H 1.096325 2.155000 2.848289 3.378950 2.849610 18 H 1.096399 2.164039 3.492755 3.924825 3.500721 6 7 8 9 10 6 C 0.000000 7 H 1.096559 0.000000 8 H 1.100036 1.759336 0.000000 9 H 2.180399 2.489310 3.077744 0.000000 10 H 2.184059 2.523952 2.476307 1.765542 0.000000 11 H 2.779501 3.784301 2.618074 3.058546 2.480608 12 Br 4.305125 5.072631 4.613327 3.068645 3.017702 13 Br 3.982837 4.651130 4.789532 2.924232 4.343076 14 H 3.968618 5.001992 4.220112 3.805173 4.305006 15 H 2.827775 3.834010 2.684035 4.053881 4.184558 16 H 3.495189 4.331266 3.841472 4.200298 4.994740 17 H 2.168074 2.478697 3.070164 2.710487 3.852496 18 H 2.174955 2.532339 2.469826 3.855714 4.332456 11 12 13 14 15 11 H 0.000000 12 Br 2.475559 0.000000 13 Br 3.875757 3.516034 0.000000 14 H 2.448981 3.037063 2.486646 0.000000 15 H 2.559190 4.589561 3.863442 2.465708 0.000000 16 H 3.746002 5.075419 2.988998 2.511071 1.763997 17 H 4.022611 5.034163 2.945532 3.841972 3.064701 18 H 4.115162 5.863327 4.346555 4.327909 2.474053 16 17 18 16 H 0.000000 17 H 2.474412 0.000000 18 H 2.525251 1.762353 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 -2.515462 1.201317 -0.033270 2 6 0 -1.936793 0.509712 1.209583 3 6 0 -0.555851 -0.108663 0.948979 4 6 0 0.388695 0.938991 0.367685 5 6 0 -0.147597 1.599397 -0.898875 6 6 0 -1.529254 2.224133 -0.618357 7 1 0 -1.929117 2.651417 -1.545708 8 1 0 -1.410933 3.061845 0.084720 9 1 0 -0.223914 0.843455 -1.687916 10 1 0 0.559566 2.361310 -1.241358 11 1 0 0.550431 1.691089 1.146976 12 35 0 2.207518 0.200135 0.070169 13 35 0 -0.750275 -1.667501 -0.284642 14 1 0 -0.134825 -0.552202 1.850947 15 1 0 -1.813858 1.245625 2.019414 16 1 0 -2.614892 -0.264199 1.582992 17 1 0 -2.747606 0.438601 -0.785800 18 1 0 -3.460768 1.691539 0.227825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1564789 0.7307797 0.5108147 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 951.6048911494 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= 7.32D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379079/Gau-6696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000145 -0.000052 0.000277 Ang= 0.04 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) = -5378.09555160 A.U. after 7 cycles NFock= 7 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 0.000026458 -0.000011532 -0.000051604 2 6 0.000066043 -0.000009272 0.000052109 3 6 -0.000154182 0.000012179 0.000043957 4 6 0.000012782 0.000070137 -0.000103284 5 6 0.000042562 0.000023358 0.000086295 6 6 -0.000042778 -0.000003053 -0.000031939 7 1 0.000020600 -0.000010975 -0.000000972 8 1 0.000005177 -0.000010311 -0.000009440 9 1 -0.000001453 0.000004231 0.000011074 10 1 -0.000002570 0.000002137 -0.000000589 11 1 -0.000010304 -0.000003409 0.000006525 12 35 -0.000009411 0.000022116 0.000042952 13 35 0.000042782 -0.000054957 0.000006566 14 1 0.000000278 0.000001081 -0.000008138 15 1 -0.000026969 0.000000477 -0.000017311 16 1 -0.000009719 -0.000004629 -0.000022186 17 1 0.000026974 -0.000009725 -0.000002806 18 1 0.000013730 -0.000017853 -0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154182 RMS 0.000037605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075384 RMS 0.000014369 Search for a local minimum. Step number 17 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 12 13 14 15 16 17 DE= -1.64D-06 DEPred=-1.13D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 7.42D-03 DXNew= 1.7495D+00 2.2265D-02 Trust test= 1.45D+00 RLast= 7.42D-03 DXMaxT set to 1.04D+00 ITU= 1 1 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00688 0.00691 0.00952 0.02116 0.02144 Eigenvalues --- 0.03546 0.04077 0.04270 0.04334 0.04771 Eigenvalues --- 0.04933 0.05118 0.05599 0.05796 0.06406 Eigenvalues --- 0.06684 0.07934 0.08196 0.08283 0.08346 Eigenvalues --- 0.08618 0.08811 0.09293 0.10657 0.12186 Eigenvalues --- 0.13306 0.15169 0.17040 0.18373 0.19236 Eigenvalues --- 0.22136 0.23474 0.27556 0.29215 0.29839 Eigenvalues --- 0.30538 0.30931 0.32690 0.32773 0.32837 Eigenvalues --- 0.32884 0.32898 0.32913 0.32941 0.33025 Eigenvalues --- 0.33185 0.35480 0.45368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.88164413D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17043 -0.04431 -0.87178 1.10052 -0.35486 Iteration 1 RMS(Cart)= 0.00015540 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90174 0.00002 0.00013 0.00001 0.00014 2.90188 R2 2.90372 0.00000 0.00001 -0.00004 -0.00003 2.90369 R3 2.07175 0.00000 0.00000 0.00000 0.00001 2.07176 R4 2.07189 -0.00001 -0.00003 0.00001 -0.00002 2.07187 R5 2.90139 -0.00005 -0.00028 -0.00006 -0.00035 2.90105 R6 2.08085 0.00001 0.00007 -0.00001 0.00006 2.08091 R7 2.06853 0.00000 0.00000 -0.00001 -0.00001 2.06852 R8 2.88309 0.00008 0.00035 -0.00007 0.00028 2.88337 R9 3.77453 0.00008 0.00044 0.00014 0.00058 3.77512 R10 2.05931 -0.00001 -0.00002 -0.00002 -0.00004 2.05927 R11 2.88325 -0.00004 -0.00023 0.00000 -0.00023 2.88302 R12 2.06932 -0.00001 0.00002 -0.00004 -0.00002 2.06930 R13 3.75221 0.00002 -0.00010 0.00011 0.00001 3.75222 R14 2.91408 0.00003 0.00016 0.00002 0.00018 2.91425 R15 2.06997 0.00000 0.00002 -0.00001 0.00000 2.06997 R16 2.06827 0.00000 -0.00001 0.00000 -0.00001 2.06826 R17 2.07220 0.00000 0.00000 -0.00001 -0.00002 2.07218 R18 2.07877 0.00000 -0.00002 0.00000 -0.00002 2.07875 A1 1.94564 0.00001 0.00002 -0.00001 0.00001 1.94565 A2 1.89867 0.00000 -0.00002 0.00002 0.00000 1.89866 A3 1.91087 -0.00001 -0.00014 -0.00003 -0.00017 1.91069 A4 1.91519 0.00000 -0.00006 0.00005 -0.00002 1.91517 A5 1.92455 0.00000 0.00010 0.00000 0.00010 1.92465 A6 1.86707 0.00000 0.00010 -0.00001 0.00009 1.86716 A7 1.96381 0.00000 -0.00001 -0.00002 -0.00002 1.96379 A8 1.91381 -0.00001 -0.00013 0.00003 -0.00010 1.91371 A9 1.94024 0.00000 -0.00012 -0.00002 -0.00014 1.94010 A10 1.86877 0.00001 0.00013 0.00000 0.00014 1.86891 A11 1.90745 0.00000 0.00023 -0.00003 0.00020 1.90765 A12 1.86585 0.00000 -0.00011 0.00004 -0.00007 1.86578 A13 1.92298 0.00000 0.00003 0.00001 0.00005 1.92302 A14 1.90880 0.00001 -0.00001 -0.00002 -0.00004 1.90877 A15 1.95082 0.00001 0.00035 0.00000 0.00035 1.95117 A16 1.93999 -0.00001 -0.00006 -0.00005 -0.00011 1.93988 A17 1.93441 0.00000 -0.00005 0.00003 -0.00002 1.93439 A18 1.80406 -0.00001 -0.00027 0.00002 -0.00025 1.80381 A19 1.97784 0.00000 0.00000 0.00004 0.00004 1.97788 A20 1.86704 0.00000 -0.00005 -0.00003 -0.00008 1.86695 A21 1.94838 -0.00002 -0.00011 -0.00004 -0.00015 1.94823 A22 1.92345 0.00001 0.00010 0.00001 0.00012 1.92357 A23 1.93762 0.00002 0.00017 0.00002 0.00019 1.93781 A24 1.79970 0.00000 -0.00013 0.00000 -0.00013 1.79957 A25 1.91695 0.00000 0.00003 -0.00002 0.00000 1.91695 A26 1.90048 0.00001 0.00002 0.00001 0.00003 1.90051 A27 1.91131 0.00000 0.00016 0.00005 0.00020 1.91151 A28 1.92645 -0.00001 -0.00022 -0.00001 -0.00023 1.92622 A29 1.93243 0.00000 0.00003 -0.00005 -0.00001 1.93242 A30 1.87552 0.00000 -0.00002 0.00003 0.00001 1.87553 A31 1.95482 -0.00001 -0.00017 0.00001 -0.00016 1.95465 A32 1.92554 0.00000 0.00000 0.00002 0.00002 1.92555 A33 1.90983 0.00001 0.00004 0.00005 0.00009 1.90992 A34 1.90789 0.00001 0.00001 -0.00004 -0.00003 1.90786 A35 1.90542 0.00000 0.00006 -0.00004 0.00002 1.90544 A36 1.85772 0.00000 0.00008 0.00000 0.00008 1.85780 D1 -0.92983 -0.00001 -0.00013 -0.00004 -0.00017 -0.93000 D2 1.14795 0.00000 -0.00005 -0.00003 -0.00008 1.14787 D3 -3.07582 -0.00001 -0.00034 0.00003 -0.00031 -3.07613 D4 1.18439 -0.00001 -0.00021 0.00002 -0.00019 1.18420 D5 -3.02102 0.00000 -0.00013 0.00003 -0.00010 -3.02112 D6 -0.96160 -0.00001 -0.00041 0.00009 -0.00033 -0.96193 D7 -3.06407 -0.00001 -0.00018 -0.00001 -0.00018 -3.06425 D8 -0.98629 0.00000 -0.00010 0.00001 -0.00009 -0.98638 D9 1.07313 -0.00001 -0.00038 0.00006 -0.00032 1.07280 D10 0.93828 0.00000 0.00017 0.00003 0.00020 0.93848 D11 3.06778 0.00000 0.00006 -0.00001 0.00006 3.06784 D12 -1.17713 0.00000 0.00018 0.00004 0.00022 -1.17691 D13 -1.16627 0.00000 0.00022 -0.00001 0.00021 -1.16606 D14 0.96323 0.00000 0.00011 -0.00005 0.00007 0.96329 D15 3.00150 0.00000 0.00024 -0.00001 0.00023 3.00173 D16 3.06462 -0.00001 0.00007 -0.00002 0.00005 3.06467 D17 -1.08907 -0.00001 -0.00003 -0.00006 -0.00009 -1.08916 D18 0.94920 0.00000 0.00009 -0.00001 0.00007 0.94928 D19 0.93272 -0.00001 -0.00012 0.00001 -0.00011 0.93261 D20 -1.20458 0.00000 -0.00006 0.00008 0.00002 -1.20457 D21 3.09166 0.00000 0.00008 0.00006 0.00014 3.09180 D22 -1.17117 0.00000 -0.00005 -0.00001 -0.00006 -1.17123 D23 2.97471 0.00000 0.00002 0.00005 0.00007 2.97478 D24 0.98777 0.00000 0.00016 0.00003 0.00019 0.98796 D25 3.09698 -0.00001 -0.00011 -0.00004 -0.00016 3.09683 D26 0.95968 -0.00001 -0.00005 0.00002 -0.00003 0.95965 D27 -1.02726 -0.00001 0.00009 0.00000 0.00009 -1.02717 D28 -0.97157 0.00000 0.00010 0.00001 0.00012 -0.97145 D29 1.15176 0.00001 0.00020 0.00003 0.00023 1.15199 D30 3.10834 -0.00001 -0.00004 -0.00001 -0.00004 3.10830 D31 1.14727 0.00000 0.00007 -0.00003 0.00003 1.14730 D32 -3.01259 0.00001 0.00016 -0.00002 0.00015 -3.01244 D33 -1.05601 -0.00001 -0.00007 -0.00006 -0.00013 -1.05614 D34 -3.14000 -0.00001 -0.00033 -0.00002 -0.00035 -3.14034 D35 -1.01667 0.00000 -0.00024 0.00000 -0.00024 -1.01690 D36 0.93991 -0.00002 -0.00047 -0.00004 -0.00051 0.93940 D37 0.98144 0.00000 0.00002 -0.00006 -0.00004 0.98140 D38 -1.12994 0.00001 0.00026 -0.00004 0.00022 -1.12972 D39 3.10708 0.00000 0.00018 -0.00011 0.00008 3.10716 D40 -1.10998 -0.00001 0.00001 -0.00005 -0.00004 -1.11002 D41 3.06183 0.00001 0.00025 -0.00003 0.00022 3.06205 D42 1.01566 0.00000 0.00018 -0.00010 0.00008 1.01574 D43 -3.09277 -0.00001 0.00001 -0.00007 -0.00006 -3.09283 D44 1.07904 0.00000 0.00025 -0.00005 0.00020 1.07924 D45 -0.96712 -0.00001 0.00017 -0.00012 0.00006 -0.96706 D46 -0.95227 0.00000 -0.00019 0.00003 -0.00015 -0.95242 D47 -3.09183 0.00000 -0.00008 0.00004 -0.00004 -3.09187 D48 1.16569 0.00000 -0.00021 0.00008 -0.00013 1.16556 D49 1.14340 0.00000 -0.00028 0.00002 -0.00026 1.14315 D50 -0.99616 0.00000 -0.00017 0.00003 -0.00015 -0.99630 D51 -3.02182 0.00000 -0.00030 0.00007 -0.00024 -3.02206 D52 -3.06525 -0.00001 -0.00043 0.00002 -0.00040 -3.06565 D53 1.07837 -0.00001 -0.00032 0.00003 -0.00029 1.07808 D54 -0.94729 -0.00001 -0.00045 0.00007 -0.00038 -0.94767 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000664 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-3.123428D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5355 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5366 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5354 -DE/DX = -0.0001 ! ! R6 R(2,15) 1.1011 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0946 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5257 -DE/DX = 0.0001 ! ! R9 R(3,13) 1.9974 -DE/DX = 0.0001 ! ! R10 R(3,14) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5258 -DE/DX = 0.0 ! ! R12 R(4,11) 1.095 -DE/DX = 0.0 ! ! R13 R(4,12) 1.9856 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5421 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0954 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0945 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0966 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.4772 -DE/DX = 0.0 ! ! A2 A(2,1,17) 108.7858 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.4846 -DE/DX = 0.0 ! ! A4 A(6,1,17) 109.7324 -DE/DX = 0.0 ! ! A5 A(6,1,18) 110.2688 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.9752 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5179 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.6534 -DE/DX = 0.0 ! ! A9 A(1,2,16) 111.1675 -DE/DX = 0.0 ! ! A10 A(3,2,15) 107.0729 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.2888 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.9051 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.1784 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.3664 -DE/DX = 0.0 ! ! A15 A(2,3,14) 111.7735 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.153 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.8337 -DE/DX = 0.0 ! ! A18 A(13,3,14) 103.365 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.3221 -DE/DX = 0.0 ! ! A20 A(3,4,11) 106.9733 -DE/DX = 0.0 ! ! A21 A(3,4,12) 111.6339 -DE/DX = 0.0 ! ! A22 A(5,4,11) 110.2058 -DE/DX = 0.0 ! ! A23 A(5,4,12) 111.0175 -DE/DX = 0.0 ! ! A24 A(11,4,12) 103.1154 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.8329 -DE/DX = 0.0 ! ! A26 A(4,5,9) 108.8895 -DE/DX = 0.0 ! ! A27 A(4,5,10) 109.51 -DE/DX = 0.0 ! ! A28 A(6,5,9) 110.3772 -DE/DX = 0.0 ! ! A29 A(6,5,10) 110.7201 -DE/DX = 0.0 ! ! A30 A(9,5,10) 107.4594 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.0027 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.3252 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.4252 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.3139 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.1725 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.4394 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.2752 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 65.7726 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -176.2316 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 67.8605 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -173.0917 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -55.0959 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -175.558 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) -56.5102 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 61.4856 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 53.7597 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 175.771 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -67.4447 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -66.8225 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 55.1888 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 171.9731 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 175.5898 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -62.3989 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) 54.3854 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 53.441 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -69.0176 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 177.1389 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -67.1029 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) 170.4385 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 56.595 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 177.4442 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) 54.9856 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -58.8579 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.6666 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 65.9911 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) 178.0946 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 65.7336 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) -172.6087 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) -60.5052 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -179.9085 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -58.2508 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 53.8527 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 56.2324 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -64.7408 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 178.0228 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -63.5972 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) 175.4297 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 58.1933 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) -177.2025 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) 61.8243 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -55.412 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.5608 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -177.1487 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 66.7893 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 65.5122 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -57.0757 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -173.1377 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -175.6259 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 61.7861 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -54.2759 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077282 0.011783 -0.029900 2 6 0 -0.074990 0.036578 1.505430 3 6 0 1.343900 0.074296 2.090778 4 6 0 2.132759 1.230887 1.484437 5 6 0 2.185496 1.192571 -0.039922 6 6 0 0.753905 1.165415 -0.612435 7 1 0 0.801711 1.086542 -1.705109 8 1 0 0.257965 2.121963 -0.390762 9 1 0 2.738591 0.300534 -0.353313 10 1 0 2.733557 2.065199 -0.408754 11 1 0 1.654911 2.156087 1.823214 12 35 0 3.957446 1.357089 2.257179 13 35 0 2.248501 -1.673206 1.747948 14 1 0 1.330846 0.142098 3.178329 15 1 0 -0.595900 0.938796 1.862031 16 1 0 -0.612519 -0.824314 1.915450 17 1 0 0.332424 -0.947215 -0.368120 18 1 0 -1.109721 0.065398 -0.394981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535532 0.000000 3 C 2.553613 1.535351 0.000000 4 C 2.943418 2.510173 1.525664 0.000000 5 C 2.552357 2.972243 2.549256 1.525752 0.000000 6 C 1.536583 2.539034 2.974222 2.510457 1.542064 7 H 2.175790 3.489784 3.965775 3.459151 2.167707 8 H 2.166904 2.838174 3.395620 2.797363 2.168463 9 H 2.849054 3.382430 2.823106 2.147070 1.095380 10 H 3.501551 3.958198 3.484609 2.154346 1.094479 11 H 3.321530 2.754243 2.121832 1.095036 2.163598 12 Br 4.829038 4.309224 2.916140 1.985583 2.905778 13 Br 3.377750 2.894959 1.997397 2.918319 3.378332 14 H 3.506071 2.187715 1.089740 2.167440 3.491570 15 H 2.169728 1.101139 2.136003 2.770103 3.379052 16 H 2.184016 1.094619 2.160049 3.456323 3.964870 17 H 1.096325 2.155000 2.848289 3.378950 2.849610 18 H 1.096399 2.164039 3.492755 3.924825 3.500721 6 7 8 9 10 6 C 0.000000 7 H 1.096559 0.000000 8 H 1.100036 1.759336 0.000000 9 H 2.180399 2.489310 3.077744 0.000000 10 H 2.184059 2.523952 2.476307 1.765542 0.000000 11 H 2.779501 3.784301 2.618074 3.058546 2.480608 12 Br 4.305125 5.072631 4.613327 3.068645 3.017702 13 Br 3.982837 4.651130 4.789532 2.924232 4.343076 14 H 3.968618 5.001992 4.220112 3.805173 4.305006 15 H 2.827775 3.834010 2.684035 4.053881 4.184558 16 H 3.495189 4.331266 3.841472 4.200298 4.994740 17 H 2.168074 2.478697 3.070164 2.710487 3.852496 18 H 2.174955 2.532339 2.469826 3.855714 4.332456 11 12 13 14 15 11 H 0.000000 12 Br 2.475559 0.000000 13 Br 3.875757 3.516034 0.000000 14 H 2.448981 3.037063 2.486646 0.000000 15 H 2.559190 4.589561 3.863442 2.465708 0.000000 16 H 3.746002 5.075419 2.988998 2.511071 1.763997 17 H 4.022611 5.034163 2.945532 3.841972 3.064701 18 H 4.115162 5.863327 4.346555 4.327909 2.474053 16 17 18 16 H 0.000000 17 H 2.474412 0.000000 18 H 2.525251 1.762353 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 -2.515462 1.201317 -0.033270 2 6 0 -1.936793 0.509712 1.209583 3 6 0 -0.555851 -0.108663 0.948979 4 6 0 0.388695 0.938991 0.367685 5 6 0 -0.147597 1.599397 -0.898875 6 6 0 -1.529254 2.224133 -0.618357 7 1 0 -1.929117 2.651417 -1.545708 8 1 0 -1.410933 3.061845 0.084720 9 1 0 -0.223914 0.843455 -1.687916 10 1 0 0.559566 2.361310 -1.241358 11 1 0 0.550431 1.691089 1.146976 12 35 0 2.207518 0.200135 0.070169 13 35 0 -0.750275 -1.667501 -0.284642 14 1 0 -0.134825 -0.552202 1.850947 15 1 0 -1.813858 1.245625 2.019414 16 1 0 -2.614892 -0.264199 1.582992 17 1 0 -2.747606 0.438601 -0.785800 18 1 0 -3.460768 1.691539 0.227825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1564789 0.7307797 0.5108147 ********************************************************************** 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 -- -482.89630-482.89454 -61.85806 -61.85661 -56.37817 Alpha occ. eigenvalues -- -56.37714 -56.37437 -56.37434 -56.37331 -56.37324 Alpha occ. eigenvalues -- -10.25804 -10.25716 -10.20678 -10.19800 -10.19692 Alpha occ. eigenvalues -- -10.19348 -8.56828 -8.56754 -6.52163 -6.52115 Alpha occ. eigenvalues -- -6.50926 -6.50907 -6.50868 -6.50841 -2.63726 Alpha occ. eigenvalues -- -2.63680 -2.63386 -2.63371 -2.63337 -2.63314 Alpha occ. eigenvalues -- -2.62383 -2.62382 -2.62320 -2.62320 -0.87142 Alpha occ. eigenvalues -- -0.79083 -0.78544 -0.73515 -0.71141 -0.62864 Alpha occ. eigenvalues -- -0.61251 -0.55662 -0.50333 -0.46641 -0.45466 Alpha occ. eigenvalues -- -0.44661 -0.41079 -0.40848 -0.38970 -0.36919 Alpha occ. eigenvalues -- -0.35784 -0.33596 -0.32994 -0.32355 -0.28124 Alpha occ. eigenvalues -- -0.27470 -0.26822 -0.26006 Alpha virt. eigenvalues -- -0.01635 0.01245 0.07631 0.10380 0.12589 Alpha virt. eigenvalues -- 0.13101 0.13951 0.15478 0.15810 0.16257 Alpha virt. eigenvalues -- 0.16717 0.17139 0.20288 0.20503 0.22632 Alpha virt. eigenvalues -- 0.23316 0.23824 0.26230 0.28999 0.32798 Alpha virt. eigenvalues -- 0.40511 0.41936 0.43200 0.44471 0.45714 Alpha virt. eigenvalues -- 0.45929 0.46945 0.48247 0.49251 0.49631 Alpha virt. eigenvalues -- 0.50798 0.52059 0.52965 0.53673 0.55154 Alpha virt. eigenvalues -- 0.55768 0.57901 0.61015 0.63328 0.66142 Alpha virt. eigenvalues -- 0.67812 0.69139 0.70111 0.71702 0.73596 Alpha virt. eigenvalues -- 0.75763 0.77693 0.83331 0.84557 0.85878 Alpha virt. eigenvalues -- 0.86583 0.87987 0.89060 0.90031 0.91020 Alpha virt. eigenvalues -- 0.92320 0.93723 0.95330 0.96126 0.97343 Alpha virt. eigenvalues -- 1.00802 1.09126 1.10636 1.16795 1.21426 Alpha virt. eigenvalues -- 1.36872 1.39198 1.41967 1.43556 1.56070 Alpha virt. eigenvalues -- 1.57626 1.58490 1.61755 1.68989 1.70089 Alpha virt. eigenvalues -- 1.71857 1.73786 1.86195 1.87087 1.89712 Alpha virt. eigenvalues -- 1.91134 1.92764 1.98208 1.99468 2.01802 Alpha virt. eigenvalues -- 2.07787 2.08867 2.12361 2.21975 2.24482 Alpha virt. eigenvalues -- 2.30930 2.33894 2.35353 2.36818 2.37665 Alpha virt. eigenvalues -- 2.39865 2.57462 2.58802 2.65278 2.68433 Alpha virt. eigenvalues -- 2.70275 2.75938 4.09264 4.22568 4.23979 Alpha virt. eigenvalues -- 4.53262 4.53550 4.54986 8.65161 8.68789 Alpha virt. eigenvalues -- 73.36723 74.11313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.010596 0.374691 -0.036714 -0.017837 -0.039047 0.377511 2 C 0.374691 5.096003 0.329654 -0.035393 -0.015629 -0.046024 3 C -0.036714 0.329654 5.110082 0.314989 -0.036923 -0.012754 4 C -0.017837 -0.035393 0.314989 5.094673 0.352157 -0.033876 5 C -0.039047 -0.015629 -0.036923 0.352157 5.084201 0.345357 6 C 0.377511 -0.046024 -0.012754 -0.033876 0.345357 5.032129 7 H -0.030876 0.004647 0.000130 0.004312 -0.029913 0.370859 8 H -0.042580 -0.003087 -0.001367 -0.004370 -0.041703 0.372671 9 H -0.003495 -0.000266 -0.008723 -0.039311 0.375519 -0.033892 10 H 0.004393 -0.000057 0.005404 -0.034804 0.371543 -0.030432 11 H -0.000819 -0.001977 -0.044868 0.360568 -0.045100 -0.001974 12 Br -0.000032 0.004622 -0.052818 0.266547 -0.050656 0.004540 13 Br -0.011336 -0.051593 0.259601 -0.054263 -0.011693 -0.000910 14 H 0.004372 -0.036972 0.371040 -0.042413 0.005203 -0.000168 15 H -0.039527 0.357118 -0.038352 -0.003141 -0.000697 -0.003493 16 H -0.029418 0.370917 -0.032078 0.004823 0.000011 0.004488 17 H 0.376556 -0.039586 -0.006822 -0.000612 -0.003265 -0.037075 18 H 0.370329 -0.032945 0.004745 0.000178 0.004522 -0.032079 7 8 9 10 11 12 1 C -0.030876 -0.042580 -0.003495 0.004393 -0.000819 -0.000032 2 C 0.004647 -0.003087 -0.000266 -0.000057 -0.001977 0.004622 3 C 0.000130 -0.001367 -0.008723 0.005404 -0.044868 -0.052818 4 C 0.004312 -0.004370 -0.039311 -0.034804 0.360568 0.266547 5 C -0.029913 -0.041703 0.375519 0.371543 -0.045100 -0.050656 6 C 0.370859 0.372671 -0.033892 -0.030432 -0.001974 0.004540 7 H 0.580143 -0.035061 -0.003996 -0.002350 -0.000079 -0.000130 8 H -0.035061 0.611505 0.005071 -0.004328 0.004945 -0.000054 9 H -0.003996 0.005071 0.542928 -0.031460 0.005616 -0.000457 10 H -0.002350 -0.004328 -0.031460 0.568522 -0.004640 0.000449 11 H -0.000079 0.004945 0.005616 -0.004640 0.581708 -0.041707 12 Br -0.000130 -0.000054 -0.000457 0.000449 -0.041707 35.005353 13 Br -0.000023 0.000055 0.013551 0.000161 0.005137 -0.003152 14 H 0.000012 -0.000050 0.000079 -0.000126 -0.003418 0.000872 15 H -0.000055 0.004462 0.000078 -0.000031 0.003881 -0.000101 16 H -0.000149 -0.000049 -0.000029 0.000010 -0.000139 -0.000117 17 H -0.004022 0.005352 0.002817 -0.000032 0.000098 -0.000029 18 H -0.001930 -0.004710 -0.000019 -0.000137 -0.000023 0.000007 13 14 15 16 17 18 1 C -0.011336 0.004372 -0.039527 -0.029418 0.376556 0.370329 2 C -0.051593 -0.036972 0.357118 0.370917 -0.039586 -0.032945 3 C 0.259601 0.371040 -0.038352 -0.032078 -0.006822 0.004745 4 C -0.054263 -0.042413 -0.003141 0.004823 -0.000612 0.000178 5 C -0.011693 0.005203 -0.000697 0.000011 -0.003265 0.004522 6 C -0.000910 -0.000168 -0.003493 0.004488 -0.037075 -0.032079 7 H -0.000023 0.000012 -0.000055 -0.000149 -0.004022 -0.001930 8 H 0.000055 -0.000050 0.004462 -0.000049 0.005352 -0.004710 9 H 0.013551 0.000079 0.000078 -0.000029 0.002817 -0.000019 10 H 0.000161 -0.000126 -0.000031 0.000010 -0.000032 -0.000137 11 H 0.005137 -0.003418 0.003881 -0.000139 0.000098 -0.000023 12 Br -0.003152 0.000872 -0.000101 -0.000117 -0.000029 0.000007 13 Br 35.018766 -0.043223 0.005421 -0.001299 0.013338 0.000149 14 H -0.043223 0.557943 -0.002742 -0.003062 0.000074 -0.000119 15 H 0.005421 -0.002742 0.603233 -0.031696 0.005588 -0.004294 16 H -0.001299 -0.003062 -0.031696 0.556531 -0.003790 -0.002090 17 H 0.013338 0.000074 0.005588 -0.003790 0.561230 -0.033211 18 H 0.000149 -0.000119 -0.004294 -0.002090 -0.033211 0.589751 Mulliken charges: 1 1 C -0.266767 2 C -0.274124 3 C -0.124225 4 C -0.132227 5 C -0.263887 6 C -0.274876 7 H 0.148482 8 H 0.133298 9 H 0.175990 10 H 0.157913 11 H 0.182791 12 Br -0.133136 13 Br -0.138685 14 H 0.192699 15 H 0.144348 16 H 0.167139 17 H 0.163391 18 H 0.141876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038500 2 C 0.037363 3 C 0.068473 4 C 0.050564 5 C 0.070017 6 C 0.006903 12 Br -0.133136 13 Br -0.138685 Electronic spatial extent (au): = 2083.5341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0546 Y= 2.3600 Z= 1.0998 Tot= 3.3168 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.8232 YY= -73.5621 ZZ= -71.3183 XY= -2.3500 XZ= -0.9578 YZ= 0.2220 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2554 YY= 0.0058 ZZ= 2.2496 XY= -2.3500 XZ= -0.9578 YZ= 0.2220 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.5535 YYY= -40.5857 ZZZ= -4.4427 XYY= 14.6669 XXY= -15.7841 XXZ= -2.5109 XZZ= 11.8755 YZZ= -14.5370 YYZ= -4.4142 XYZ= 0.0834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1197.3122 YYYY= -816.9503 ZZZZ= -274.9730 XXXY= 32.5706 XXXZ= 0.8856 YYYX= 52.8934 YYYZ= 24.3292 ZZZX= 12.0618 ZZZY= 14.2051 XXYY= -342.7508 XXZZ= -250.6550 YYZZ= -176.2758 XXYZ= 4.3528 YYXZ= 6.4195 ZZXY= 17.1564 N-N= 9.516048911494D+02 E-N=-1.471344954804D+04 KE= 5.344242287023D+03 B after Tr= -0.492730 0.150063 -0.216084 Rot= 0.999003 0.041541 0.009235 0.013512 Ang= 5.12 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 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 Br,4,B11,3,A10,2,D9,0 Br,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=1.53553209 B2=1.53535114 B3=1.52566391 B4=1.52575187 B5=1.53658294 B6=1.09655932 B7=1.10003554 B8=1.09538015 B9=1.09447946 B10=1.09503585 B11=1.98558348 B12=1.99739748 B13=1.08974036 B14=1.10113921 B15=1.09461853 B16=1.09632491 B17=1.09639888 A1=112.51794685 A2=110.17836093 A3=113.32210081 A4=111.47715446 A5=110.32520367 A6=109.42524021 A7=110.37724388 A8=110.7201151 A9=106.97331948 A10=111.63392891 A11=109.3663784 A12=111.77351111 A13=109.65337014 A14=111.16750974 A15=108.78575769 A16=109.48463469 D1=53.4409612 D2=-55.66662959 D3=-53.27518887 D4=175.7710123 D5=-67.44466181 D6=65.51220624 D7=-175.62594979 D8=65.99111233 D9=178.09459978 D10=-69.01760242 D11=177.13887325 D12=65.77259042 D13=-176.23159588 D14=67.86053588 D15=-175.55800516 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C6H10Br2\BESSELMAN\21-May-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H10Br2 (S,S)-1,2 -dibromocyclohexane\\0,1\C,-0.0997632141,0.0751055611,-0.0040603053\C, -0.0974713205,0.0999012249,1.531269863\C,1.3214185331,0.1376185541,2.1 166177102\C,2.1102772331,1.2942094146,1.5102762978\C,2.1630147553,1.25 58942721,-0.0140824077\C,0.731423716,1.2287380451,-0.5865957313\H,0.77 92291218,1.1498649277,-1.6792695247\H,0.2354837893,2.1852853858,-0.364 9226339\H,2.7161092708,0.3638570789,-0.3274731788\H,2.7110750218,2.128 5213682,-0.3829146063\H,1.6324292037,2.219409359,1.849053267\Br,3.9349 646275,1.4204119516,2.283018555\Br,2.2260196666,-1.6098827132,1.773787 1083\H,1.3083640667,0.2054206782,3.204168396\H,-0.6183813457,1.0021187 343,1.8878702851\H,-0.6350001768,-0.760991348,1.9412898964\H,0.3099420 99,-0.8838923728,-0.3422803828\H,-1.1322029025,0.1287208514,-0.3691413 9\\Version=EM64L-G09RevD.01\State=1-A\HF=-5378.0955516\RMSD=8.517e-09\ RMSF=3.761e-05\Dipole=-1.1284654,0.5341102,-0.379591\Quadrupole=0.7649 49,-1.6752306,0.9102816,-1.9193951,-0.6997324,-0.3281543\PG=C01 [X(C6H 10Br2)]\\@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 33 minutes 17.5 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 06:33:44 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-13362/379079/Gau-6696.chk" ------------------------------------- C6H10Br2 (S,S)-1,2-dibromocyclohexane ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0772816666,0.0117827294,-0.0298998172 C,0,-0.074989773,0.0365783932,1.5054303511 C,0,1.3439000806,0.0742957224,2.0907781982 C,0,2.1327587806,1.2308865829,1.4844367858 C,0,2.1854963029,1.1925714404,-0.0399219197 C,0,0.7539052635,1.1654152134,-0.6124352432 H,0,0.8017106693,1.0865420961,-1.7051090366 H,0,0.2579653368,2.1219625541,-0.3907621459 H,0,2.7385908184,0.3005342472,-0.3533126908 H,0,2.7335565693,2.0651985365,-0.4087541183 H,0,1.6549107512,2.1560865273,1.8232137551 Br,0,3.957446175,1.3570891199,2.2571790431 Br,0,2.2485012141,-1.6732055449,1.7479475963 H,0,1.3308456142,0.1420978465,3.1783288841 H,0,-0.5958997982,0.9387959026,1.8620307731 H,0,-0.6125186293,-0.8243141797,1.9154503845 H,0,0.3324236465,-0.9472152045,-0.3681198948 H,0,-1.109721355,0.0653980197,-0.3949809019 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5366 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0963 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5354 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.1011 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0946 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5257 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.9974 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5258 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.095 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.9856 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5421 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0954 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0966 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.1 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.4772 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 108.7858 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 109.4846 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 109.7324 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 110.2688 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 106.9752 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.5179 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 109.6534 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 111.1675 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 107.0729 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 109.2888 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 106.9051 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.1784 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 109.3664 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 111.7735 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 111.153 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 110.8337 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 103.365 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.3221 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 106.9733 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 111.6339 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 110.2058 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 111.0175 calculate D2E/DX2 analytically ! ! A24 A(11,4,12) 103.1154 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.8329 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 108.8895 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 109.51 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 110.3772 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 110.7201 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 107.4594 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.0027 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.3252 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.4252 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 109.3139 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 109.1725 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.4394 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.2752 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 65.7726 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -176.2316 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 67.8605 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,15) -173.0917 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,16) -55.0959 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -175.558 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,15) -56.5102 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,16) 61.4856 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 53.7597 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 175.771 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -67.4447 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) -66.8225 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,7) 55.1888 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,8) 171.9731 calculate D2E/DX2 analytically ! ! D16 D(18,1,6,5) 175.5898 calculate D2E/DX2 analytically ! ! D17 D(18,1,6,7) -62.3989 calculate D2E/DX2 analytically ! ! D18 D(18,1,6,8) 54.3854 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 53.441 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -69.0176 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 177.1389 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) -67.1029 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,13) 170.4385 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) 56.595 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,4) 177.4442 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,13) 54.9856 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,14) -58.8579 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -55.6666 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) 65.9911 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) 178.0946 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,5) 65.7336 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,11) -172.6087 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,12) -60.5052 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,5) -179.9085 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,11) -58.2508 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,12) 53.8527 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 56.2324 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -64.7408 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) 178.0228 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,6) -63.5972 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,9) 175.4297 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,10) 58.1933 calculate D2E/DX2 analytically ! ! D43 D(12,4,5,6) -177.2025 calculate D2E/DX2 analytically ! ! D44 D(12,4,5,9) 61.8243 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,10) -55.412 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -54.5608 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -177.1487 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 66.7893 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 65.5122 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -57.0757 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -173.1377 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) -175.6259 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 61.7861 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -54.2759 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 -0.077282 0.011783 -0.029900 2 6 0 -0.074990 0.036578 1.505430 3 6 0 1.343900 0.074296 2.090778 4 6 0 2.132759 1.230887 1.484437 5 6 0 2.185496 1.192571 -0.039922 6 6 0 0.753905 1.165415 -0.612435 7 1 0 0.801711 1.086542 -1.705109 8 1 0 0.257965 2.121963 -0.390762 9 1 0 2.738591 0.300534 -0.353313 10 1 0 2.733557 2.065199 -0.408754 11 1 0 1.654911 2.156087 1.823214 12 35 0 3.957446 1.357089 2.257179 13 35 0 2.248501 -1.673206 1.747948 14 1 0 1.330846 0.142098 3.178329 15 1 0 -0.595900 0.938796 1.862031 16 1 0 -0.612519 -0.824314 1.915450 17 1 0 0.332424 -0.947215 -0.368120 18 1 0 -1.109721 0.065398 -0.394981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535532 0.000000 3 C 2.553613 1.535351 0.000000 4 C 2.943418 2.510173 1.525664 0.000000 5 C 2.552357 2.972243 2.549256 1.525752 0.000000 6 C 1.536583 2.539034 2.974222 2.510457 1.542064 7 H 2.175790 3.489784 3.965775 3.459151 2.167707 8 H 2.166904 2.838174 3.395620 2.797363 2.168463 9 H 2.849054 3.382430 2.823106 2.147070 1.095380 10 H 3.501551 3.958198 3.484609 2.154346 1.094479 11 H 3.321530 2.754243 2.121832 1.095036 2.163598 12 Br 4.829038 4.309224 2.916140 1.985583 2.905778 13 Br 3.377750 2.894959 1.997397 2.918319 3.378332 14 H 3.506071 2.187715 1.089740 2.167440 3.491570 15 H 2.169728 1.101139 2.136003 2.770103 3.379052 16 H 2.184016 1.094619 2.160049 3.456323 3.964870 17 H 1.096325 2.155000 2.848289 3.378950 2.849610 18 H 1.096399 2.164039 3.492755 3.924825 3.500721 6 7 8 9 10 6 C 0.000000 7 H 1.096559 0.000000 8 H 1.100036 1.759336 0.000000 9 H 2.180399 2.489310 3.077744 0.000000 10 H 2.184059 2.523952 2.476307 1.765542 0.000000 11 H 2.779501 3.784301 2.618074 3.058546 2.480608 12 Br 4.305125 5.072631 4.613327 3.068645 3.017702 13 Br 3.982837 4.651130 4.789532 2.924232 4.343076 14 H 3.968618 5.001992 4.220112 3.805173 4.305006 15 H 2.827775 3.834010 2.684035 4.053881 4.184558 16 H 3.495189 4.331266 3.841472 4.200298 4.994740 17 H 2.168074 2.478697 3.070164 2.710487 3.852496 18 H 2.174955 2.532339 2.469826 3.855714 4.332456 11 12 13 14 15 11 H 0.000000 12 Br 2.475559 0.000000 13 Br 3.875757 3.516034 0.000000 14 H 2.448981 3.037063 2.486646 0.000000 15 H 2.559190 4.589561 3.863442 2.465708 0.000000 16 H 3.746002 5.075419 2.988998 2.511071 1.763997 17 H 4.022611 5.034163 2.945532 3.841972 3.064701 18 H 4.115162 5.863327 4.346555 4.327909 2.474053 16 17 18 16 H 0.000000 17 H 2.474412 0.000000 18 H 2.525251 1.762353 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 -2.515462 1.201317 -0.033270 2 6 0 -1.936793 0.509712 1.209583 3 6 0 -0.555851 -0.108663 0.948979 4 6 0 0.388695 0.938991 0.367685 5 6 0 -0.147597 1.599397 -0.898875 6 6 0 -1.529254 2.224133 -0.618357 7 1 0 -1.929117 2.651417 -1.545708 8 1 0 -1.410933 3.061845 0.084720 9 1 0 -0.223914 0.843455 -1.687916 10 1 0 0.559566 2.361310 -1.241358 11 1 0 0.550431 1.691089 1.146976 12 35 0 2.207518 0.200135 0.070169 13 35 0 -0.750275 -1.667501 -0.284642 14 1 0 -0.134825 -0.552202 1.850947 15 1 0 -1.813858 1.245625 2.019414 16 1 0 -2.614892 -0.264199 1.582992 17 1 0 -2.747606 0.438601 -0.785800 18 1 0 -3.460768 1.691539 0.227825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1564789 0.7307797 0.5108147 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 951.6048911494 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= 7.32D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/379079/Gau-6696.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) = -5378.09555160 A.U. after 1 cycles NFock= 1 Conv=0.33D-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 0.18867708D+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=108146036. 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= 7.83D+01 3.39D+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= 6.20D+00 3.64D-01. 54 vectors produced by pass 2 Test12= 1.14D-14 1.75D-09 XBig12= 1.51D-01 5.26D-02. 54 vectors produced by pass 3 Test12= 1.14D-14 1.75D-09 XBig12= 5.47D-04 2.85D-03. 54 vectors produced by pass 4 Test12= 1.14D-14 1.75D-09 XBig12= 6.68D-07 9.74D-05. 28 vectors produced by pass 5 Test12= 1.14D-14 1.75D-09 XBig12= 5.15D-10 2.57D-06. 3 vectors produced by pass 6 Test12= 1.14D-14 1.75D-09 XBig12= 4.32D-13 8.23D-08. 1 vectors produced by pass 7 Test12= 1.14D-14 1.75D-09 XBig12= 4.09D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 302 with 57 vectors. Isotropic polarizability for W= 0.000000 93.14 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 -- -482.89630-482.89454 -61.85806 -61.85661 -56.37817 Alpha occ. eigenvalues -- -56.37714 -56.37437 -56.37434 -56.37331 -56.37324 Alpha occ. eigenvalues -- -10.25804 -10.25716 -10.20678 -10.19800 -10.19692 Alpha occ. eigenvalues -- -10.19348 -8.56828 -8.56754 -6.52163 -6.52115 Alpha occ. eigenvalues -- -6.50926 -6.50907 -6.50868 -6.50841 -2.63726 Alpha occ. eigenvalues -- -2.63680 -2.63386 -2.63371 -2.63337 -2.63314 Alpha occ. eigenvalues -- -2.62383 -2.62382 -2.62320 -2.62320 -0.87142 Alpha occ. eigenvalues -- -0.79083 -0.78544 -0.73515 -0.71141 -0.62864 Alpha occ. eigenvalues -- -0.61251 -0.55662 -0.50333 -0.46641 -0.45466 Alpha occ. eigenvalues -- -0.44661 -0.41079 -0.40848 -0.38970 -0.36919 Alpha occ. eigenvalues -- -0.35784 -0.33596 -0.32994 -0.32355 -0.28124 Alpha occ. eigenvalues -- -0.27470 -0.26822 -0.26006 Alpha virt. eigenvalues -- -0.01635 0.01245 0.07631 0.10380 0.12589 Alpha virt. eigenvalues -- 0.13101 0.13951 0.15478 0.15810 0.16257 Alpha virt. eigenvalues -- 0.16717 0.17139 0.20288 0.20503 0.22632 Alpha virt. eigenvalues -- 0.23316 0.23824 0.26230 0.28999 0.32798 Alpha virt. eigenvalues -- 0.40511 0.41936 0.43200 0.44471 0.45714 Alpha virt. eigenvalues -- 0.45929 0.46945 0.48247 0.49251 0.49631 Alpha virt. eigenvalues -- 0.50798 0.52059 0.52965 0.53673 0.55154 Alpha virt. eigenvalues -- 0.55768 0.57901 0.61015 0.63328 0.66142 Alpha virt. eigenvalues -- 0.67812 0.69139 0.70111 0.71702 0.73596 Alpha virt. eigenvalues -- 0.75763 0.77693 0.83331 0.84557 0.85878 Alpha virt. eigenvalues -- 0.86583 0.87987 0.89060 0.90031 0.91020 Alpha virt. eigenvalues -- 0.92320 0.93723 0.95330 0.96126 0.97343 Alpha virt. eigenvalues -- 1.00802 1.09126 1.10636 1.16795 1.21426 Alpha virt. eigenvalues -- 1.36872 1.39198 1.41967 1.43556 1.56070 Alpha virt. eigenvalues -- 1.57626 1.58490 1.61755 1.68989 1.70089 Alpha virt. eigenvalues -- 1.71857 1.73786 1.86195 1.87087 1.89712 Alpha virt. eigenvalues -- 1.91134 1.92764 1.98208 1.99468 2.01802 Alpha virt. eigenvalues -- 2.07787 2.08867 2.12361 2.21975 2.24482 Alpha virt. eigenvalues -- 2.30930 2.33894 2.35353 2.36818 2.37665 Alpha virt. eigenvalues -- 2.39865 2.57462 2.58802 2.65278 2.68433 Alpha virt. eigenvalues -- 2.70275 2.75938 4.09264 4.22568 4.23979 Alpha virt. eigenvalues -- 4.53262 4.53550 4.54986 8.65161 8.68789 Alpha virt. eigenvalues -- 73.36723 74.11313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.010596 0.374691 -0.036714 -0.017837 -0.039047 0.377511 2 C 0.374691 5.096001 0.329654 -0.035393 -0.015629 -0.046024 3 C -0.036714 0.329654 5.110082 0.314989 -0.036923 -0.012754 4 C -0.017837 -0.035393 0.314989 5.094673 0.352157 -0.033876 5 C -0.039047 -0.015629 -0.036923 0.352157 5.084202 0.345357 6 C 0.377511 -0.046024 -0.012754 -0.033876 0.345357 5.032129 7 H -0.030876 0.004647 0.000130 0.004312 -0.029913 0.370859 8 H -0.042580 -0.003087 -0.001367 -0.004370 -0.041703 0.372671 9 H -0.003495 -0.000266 -0.008723 -0.039311 0.375519 -0.033892 10 H 0.004393 -0.000057 0.005404 -0.034804 0.371543 -0.030432 11 H -0.000819 -0.001977 -0.044868 0.360568 -0.045100 -0.001974 12 Br -0.000032 0.004622 -0.052818 0.266547 -0.050656 0.004540 13 Br -0.011336 -0.051593 0.259601 -0.054263 -0.011693 -0.000910 14 H 0.004372 -0.036972 0.371040 -0.042413 0.005203 -0.000168 15 H -0.039527 0.357118 -0.038352 -0.003141 -0.000697 -0.003493 16 H -0.029418 0.370917 -0.032078 0.004823 0.000011 0.004488 17 H 0.376556 -0.039586 -0.006822 -0.000612 -0.003265 -0.037075 18 H 0.370329 -0.032945 0.004745 0.000178 0.004522 -0.032079 7 8 9 10 11 12 1 C -0.030876 -0.042580 -0.003495 0.004393 -0.000819 -0.000032 2 C 0.004647 -0.003087 -0.000266 -0.000057 -0.001977 0.004622 3 C 0.000130 -0.001367 -0.008723 0.005404 -0.044868 -0.052818 4 C 0.004312 -0.004370 -0.039311 -0.034804 0.360568 0.266547 5 C -0.029913 -0.041703 0.375519 0.371543 -0.045100 -0.050656 6 C 0.370859 0.372671 -0.033892 -0.030432 -0.001974 0.004540 7 H 0.580143 -0.035061 -0.003996 -0.002350 -0.000079 -0.000130 8 H -0.035061 0.611505 0.005071 -0.004328 0.004945 -0.000054 9 H -0.003996 0.005071 0.542928 -0.031460 0.005616 -0.000457 10 H -0.002350 -0.004328 -0.031460 0.568521 -0.004640 0.000449 11 H -0.000079 0.004945 0.005616 -0.004640 0.581708 -0.041707 12 Br -0.000130 -0.000054 -0.000457 0.000449 -0.041707 35.005353 13 Br -0.000023 0.000055 0.013551 0.000161 0.005137 -0.003152 14 H 0.000012 -0.000050 0.000079 -0.000126 -0.003418 0.000872 15 H -0.000055 0.004462 0.000078 -0.000031 0.003881 -0.000101 16 H -0.000149 -0.000049 -0.000029 0.000010 -0.000139 -0.000117 17 H -0.004022 0.005352 0.002817 -0.000032 0.000098 -0.000029 18 H -0.001930 -0.004710 -0.000019 -0.000137 -0.000023 0.000007 13 14 15 16 17 18 1 C -0.011336 0.004372 -0.039527 -0.029418 0.376556 0.370329 2 C -0.051593 -0.036972 0.357118 0.370917 -0.039586 -0.032945 3 C 0.259601 0.371040 -0.038352 -0.032078 -0.006822 0.004745 4 C -0.054263 -0.042413 -0.003141 0.004823 -0.000612 0.000178 5 C -0.011693 0.005203 -0.000697 0.000011 -0.003265 0.004522 6 C -0.000910 -0.000168 -0.003493 0.004488 -0.037075 -0.032079 7 H -0.000023 0.000012 -0.000055 -0.000149 -0.004022 -0.001930 8 H 0.000055 -0.000050 0.004462 -0.000049 0.005352 -0.004710 9 H 0.013551 0.000079 0.000078 -0.000029 0.002817 -0.000019 10 H 0.000161 -0.000126 -0.000031 0.000010 -0.000032 -0.000137 11 H 0.005137 -0.003418 0.003881 -0.000139 0.000098 -0.000023 12 Br -0.003152 0.000872 -0.000101 -0.000117 -0.000029 0.000007 13 Br 35.018766 -0.043223 0.005421 -0.001299 0.013338 0.000149 14 H -0.043223 0.557943 -0.002742 -0.003062 0.000074 -0.000119 15 H 0.005421 -0.002742 0.603233 -0.031696 0.005588 -0.004294 16 H -0.001299 -0.003062 -0.031696 0.556531 -0.003790 -0.002090 17 H 0.013338 0.000074 0.005588 -0.003790 0.561230 -0.033211 18 H 0.000149 -0.000119 -0.004294 -0.002090 -0.033211 0.589751 Mulliken charges: 1 1 C -0.266767 2 C -0.274123 3 C -0.124226 4 C -0.132227 5 C -0.263887 6 C -0.274877 7 H 0.148482 8 H 0.133298 9 H 0.175990 10 H 0.157914 11 H 0.182791 12 Br -0.133136 13 Br -0.138685 14 H 0.192699 15 H 0.144348 16 H 0.167139 17 H 0.163391 18 H 0.141876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038500 2 C 0.037364 3 C 0.068473 4 C 0.050564 5 C 0.070017 6 C 0.006903 12 Br -0.133136 13 Br -0.138685 APT charges: 1 1 C 0.086992 2 C 0.048398 3 C 0.300738 4 C 0.342229 5 C 0.001123 6 C 0.135296 7 H -0.055515 8 H -0.046462 9 H 0.009316 10 H -0.018088 11 H -0.058969 12 Br -0.305787 13 Br -0.272137 14 H -0.044833 15 H -0.039417 16 H -0.028389 17 H -0.010102 18 H -0.044391 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.032498 2 C -0.019408 3 C 0.255905 4 C 0.283260 5 C -0.007650 6 C 0.033319 12 Br -0.305787 13 Br -0.272137 Electronic spatial extent (au): = 2083.5341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0546 Y= 2.3600 Z= 1.0998 Tot= 3.3168 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.8232 YY= -73.5621 ZZ= -71.3183 XY= -2.3500 XZ= -0.9578 YZ= 0.2220 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2553 YY= 0.0058 ZZ= 2.2496 XY= -2.3500 XZ= -0.9578 YZ= 0.2220 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.5535 YYY= -40.5856 ZZZ= -4.4427 XYY= 14.6669 XXY= -15.7841 XXZ= -2.5109 XZZ= 11.8755 YZZ= -14.5370 YYZ= -4.4142 XYZ= 0.0834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1197.3121 YYYY= -816.9502 ZZZZ= -274.9730 XXXY= 32.5706 XXXZ= 0.8856 YYYX= 52.8933 YYYZ= 24.3292 ZZZX= 12.0618 ZZZY= 14.2051 XXYY= -342.7507 XXZZ= -250.6550 YYZZ= -176.2758 XXYZ= 4.3528 YYXZ= 6.4195 ZZXY= 17.1564 N-N= 9.516048911494D+02 E-N=-1.471344955054D+04 KE= 5.344242287079D+03 Exact polarizability: 105.398 -5.680 95.482 -1.582 3.116 78.535 Approx polarizability: 149.168 -7.460 145.169 -1.841 15.012 127.811 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 --- -10.3867 -0.0075 -0.0073 0.0104 7.1556 14.3899 Low frequencies --- 95.2301 122.8384 168.1305 Diagonal vibrational polarizability: 5.4720866 4.6262715 1.5634914 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 -- 95.2190 122.8350 168.1229 Red. masses -- 7.7983 7.1557 3.4194 Frc consts -- 0.0417 0.0636 0.0569 IR Inten -- 0.1113 0.0702 0.3477 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.14 0.07 0.15 -0.10 -0.02 0.22 0.15 2 6 0.14 0.00 0.13 -0.05 -0.02 -0.14 0.03 0.05 0.04 3 6 0.08 -0.06 -0.02 -0.05 -0.07 -0.07 0.00 0.01 -0.06 4 6 0.03 -0.06 -0.08 0.00 -0.05 0.02 -0.04 0.00 -0.13 5 6 -0.02 -0.19 -0.13 0.08 0.12 0.08 -0.09 -0.09 -0.15 6 6 -0.01 -0.18 -0.11 0.14 0.20 0.12 0.03 0.10 0.02 7 1 -0.09 -0.32 -0.14 0.20 0.39 0.18 -0.05 0.15 0.08 8 1 0.05 -0.07 -0.25 0.17 0.07 0.28 0.24 0.09 0.00 9 1 -0.04 -0.27 -0.05 0.03 0.20 0.00 -0.29 -0.16 -0.06 10 1 -0.05 -0.21 -0.23 0.16 0.09 0.17 -0.05 -0.20 -0.32 11 1 -0.05 0.02 -0.13 -0.04 -0.13 0.11 -0.08 0.07 -0.18 12 35 0.13 0.10 0.07 0.05 0.11 -0.03 -0.04 0.00 0.04 13 35 -0.16 0.00 -0.06 -0.09 -0.17 0.04 0.06 -0.05 -0.02 14 1 0.15 -0.11 -0.08 -0.11 -0.05 -0.03 0.04 0.04 -0.07 15 1 0.26 0.05 0.07 -0.09 -0.11 -0.05 0.13 -0.05 0.11 16 1 0.15 0.05 0.25 -0.12 -0.03 -0.28 0.00 0.06 0.00 17 1 -0.14 -0.13 0.25 0.13 0.25 -0.23 -0.25 0.30 0.14 18 1 0.08 0.02 0.22 0.05 0.12 -0.11 0.09 0.35 0.32 4 5 6 A A A Frequencies -- 243.9574 249.0191 287.7201 Red. masses -- 3.9432 3.4858 3.1978 Frc consts -- 0.1383 0.1274 0.1560 IR Inten -- 1.6643 2.7265 3.0343 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.01 0.12 -0.04 0.04 0.16 -0.11 -0.05 2 6 -0.05 0.03 0.04 0.18 0.10 0.09 0.07 -0.14 -0.02 3 6 -0.07 -0.09 0.13 0.09 0.00 -0.02 0.10 -0.01 -0.01 4 6 -0.01 -0.11 0.19 0.04 0.06 0.01 0.03 0.00 -0.09 5 6 0.11 -0.22 0.10 0.11 0.16 0.03 0.04 -0.08 -0.11 6 6 0.17 -0.08 -0.09 0.01 -0.01 -0.10 0.14 0.00 0.11 7 1 0.24 -0.21 -0.19 -0.03 -0.22 -0.19 0.08 0.26 0.27 8 1 0.19 0.04 -0.23 -0.14 0.13 -0.24 0.27 -0.19 0.32 9 1 0.12 -0.32 0.20 0.29 0.24 -0.06 -0.12 -0.12 -0.06 10 1 0.20 -0.33 0.06 0.08 0.26 0.21 0.07 -0.16 -0.22 11 1 -0.04 -0.09 0.17 0.00 0.00 0.07 -0.03 0.07 -0.14 12 35 -0.06 0.05 -0.04 -0.09 0.01 0.02 -0.07 0.02 0.01 13 35 0.02 0.02 -0.02 0.00 -0.06 -0.02 -0.02 0.04 0.02 14 1 -0.18 -0.15 0.15 0.16 -0.03 -0.07 0.18 0.02 -0.03 15 1 -0.02 0.00 0.06 0.34 0.19 -0.03 -0.07 -0.17 0.03 16 1 -0.15 0.09 -0.01 0.15 0.21 0.26 0.10 -0.22 -0.15 17 1 -0.08 0.09 0.06 0.15 -0.14 0.13 0.33 -0.08 -0.14 18 1 0.13 0.24 0.02 0.09 -0.08 0.01 0.08 -0.22 -0.14 7 8 9 A A A Frequencies -- 357.0919 459.4112 473.7877 Red. masses -- 1.8179 2.7682 3.7790 Frc consts -- 0.1366 0.3442 0.4998 IR Inten -- 0.2494 4.2550 6.3272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.08 0.02 0.02 -0.03 -0.09 -0.04 0.06 2 6 0.02 0.18 0.04 0.02 -0.02 -0.03 -0.18 0.05 0.12 3 6 -0.04 0.01 0.04 0.12 0.16 0.10 -0.08 0.23 0.03 4 6 -0.01 -0.04 0.01 0.09 0.21 0.14 0.06 0.13 -0.04 5 6 -0.07 -0.07 0.01 -0.07 -0.05 0.07 0.17 0.02 -0.08 6 6 -0.01 0.03 0.09 -0.04 0.06 -0.02 0.12 -0.19 0.09 7 1 0.04 0.22 0.16 0.00 -0.07 -0.10 0.08 0.06 0.22 8 1 0.03 -0.11 0.25 -0.08 0.14 -0.11 0.21 -0.33 0.25 9 1 -0.20 -0.10 0.06 -0.27 -0.35 0.37 0.35 0.05 -0.13 10 1 -0.04 -0.14 -0.09 -0.08 -0.24 -0.36 0.03 0.19 0.02 11 1 0.01 -0.01 -0.02 0.15 0.24 0.09 0.09 0.20 -0.11 12 35 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 35 0.01 -0.02 -0.02 -0.02 -0.04 -0.03 0.00 -0.04 -0.03 14 1 -0.08 -0.01 0.05 0.08 0.07 0.07 -0.04 0.19 -0.01 15 1 0.20 0.40 -0.18 -0.21 -0.09 0.07 -0.28 0.06 0.12 16 1 -0.01 0.36 0.34 0.09 -0.17 -0.22 -0.06 -0.06 0.10 17 1 0.27 -0.15 -0.06 0.10 0.02 -0.06 -0.18 -0.09 0.13 18 1 -0.12 -0.20 -0.25 -0.03 -0.09 -0.03 0.00 0.19 -0.07 10 11 12 A A A Frequencies -- 497.1832 666.9936 706.1591 Red. masses -- 2.6253 2.9255 2.6406 Frc consts -- 0.3824 0.7668 0.7758 IR Inten -- 4.1481 13.2669 25.7004 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.04 -0.04 0.03 -0.07 -0.04 0.04 0.04 2 6 -0.11 -0.02 0.17 0.04 0.01 -0.03 -0.06 0.06 0.02 3 6 -0.09 0.00 0.12 0.13 0.03 0.33 0.01 0.09 -0.07 4 6 -0.13 0.00 -0.04 0.03 -0.14 -0.06 0.23 -0.19 -0.13 5 6 -0.03 0.06 -0.08 -0.04 0.01 -0.05 0.01 -0.04 0.08 6 6 0.01 0.10 -0.06 -0.05 0.02 -0.04 -0.03 0.01 0.06 7 1 -0.13 -0.12 -0.11 -0.01 0.23 0.04 0.06 -0.34 -0.15 8 1 -0.01 0.24 -0.22 0.02 -0.12 0.12 -0.16 0.25 -0.21 9 1 -0.08 0.09 -0.11 0.13 0.27 -0.31 -0.14 0.06 0.00 10 1 0.07 -0.01 -0.02 -0.02 0.16 0.33 -0.04 -0.02 0.02 11 1 -0.08 0.04 -0.09 0.12 0.01 -0.22 0.28 -0.21 -0.11 12 35 0.03 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 13 35 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 14 1 0.03 0.00 0.06 0.11 0.07 0.37 -0.07 0.05 -0.05 15 1 -0.24 -0.16 0.31 -0.23 0.06 -0.03 -0.21 -0.12 0.20 16 1 -0.19 -0.08 -0.10 0.03 -0.03 -0.14 0.06 -0.15 -0.22 17 1 0.53 -0.13 0.05 -0.27 0.10 -0.06 0.32 -0.07 0.03 18 1 -0.03 -0.21 -0.28 0.07 0.11 0.18 -0.22 -0.17 -0.24 13 14 15 A A A Frequencies -- 818.1497 843.2161 878.6062 Red. masses -- 2.4567 1.8016 2.2640 Frc consts -- 0.9689 0.7547 1.0297 IR Inten -- 4.3638 5.7730 11.2421 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.06 0.03 0.14 -0.05 0.02 0.12 0.01 0.04 2 6 0.09 0.11 -0.09 -0.02 -0.04 -0.10 -0.01 0.07 -0.05 3 6 0.00 0.11 -0.06 -0.08 0.05 0.06 -0.09 -0.10 0.01 4 6 -0.15 0.00 0.01 -0.01 -0.01 -0.06 0.18 0.01 0.09 5 6 -0.11 -0.09 0.08 -0.04 0.06 0.03 -0.03 0.06 -0.11 6 6 -0.02 -0.13 0.04 0.05 -0.06 0.10 -0.10 -0.06 -0.04 7 1 0.00 -0.06 0.06 -0.05 -0.47 -0.04 -0.34 0.20 0.18 8 1 0.12 -0.17 0.05 -0.19 0.18 -0.15 0.02 -0.25 0.17 9 1 0.22 0.10 -0.13 -0.29 0.06 0.04 0.06 -0.05 -0.01 10 1 -0.21 0.16 0.44 -0.05 0.00 -0.13 -0.18 0.14 -0.26 11 1 -0.20 0.05 -0.02 0.08 0.01 -0.10 0.19 -0.04 0.13 12 35 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.12 -0.03 -0.12 0.13 0.12 -0.34 -0.23 0.07 15 1 -0.12 -0.16 0.19 0.06 0.19 -0.32 -0.03 -0.11 0.11 16 1 0.11 -0.09 -0.50 -0.09 0.15 0.13 -0.21 0.11 -0.33 17 1 0.22 -0.05 0.11 -0.17 0.17 -0.10 0.03 -0.09 0.17 18 1 0.06 -0.02 -0.04 0.31 0.17 0.24 0.14 0.03 0.07 16 17 18 A A A Frequencies -- 905.5009 921.8348 998.3584 Red. masses -- 2.5295 1.5750 2.3230 Frc consts -- 1.2220 0.7886 1.3642 IR Inten -- 2.7714 2.6686 18.7960 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 -0.13 -0.04 0.09 0.04 -0.06 0.01 0.02 2 6 -0.09 0.02 0.13 -0.03 -0.04 -0.06 -0.01 0.15 -0.06 3 6 0.12 -0.13 -0.03 0.04 -0.08 0.04 0.12 -0.12 0.04 4 6 0.04 0.05 -0.05 0.05 0.08 0.03 -0.10 0.01 -0.01 5 6 -0.15 0.06 0.07 -0.01 -0.06 -0.06 0.16 0.05 -0.06 6 6 0.07 -0.13 0.00 -0.01 -0.03 0.08 -0.04 -0.05 0.12 7 1 0.23 -0.08 -0.05 -0.08 -0.26 0.00 -0.14 -0.31 0.05 8 1 -0.05 -0.14 0.04 0.22 0.18 -0.21 -0.31 0.09 0.00 9 1 -0.18 0.07 0.07 0.26 0.08 -0.21 -0.15 -0.10 0.11 10 1 -0.34 0.17 -0.06 -0.19 0.22 0.16 0.27 -0.17 -0.30 11 1 0.03 -0.01 0.01 -0.04 0.23 -0.09 -0.29 -0.03 0.07 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.37 -0.16 -0.16 -0.05 -0.06 0.09 0.22 0.02 0.06 15 1 -0.10 0.02 0.13 0.19 0.06 -0.18 -0.29 0.02 0.09 16 1 -0.21 0.08 0.03 -0.11 0.13 0.17 -0.10 0.06 -0.40 17 1 -0.10 0.06 -0.06 0.36 0.17 -0.17 0.00 -0.06 0.07 18 1 0.16 0.42 -0.32 -0.24 -0.18 -0.18 -0.08 0.00 -0.05 19 20 21 A A A Frequencies -- 1041.0981 1072.0407 1091.6849 Red. masses -- 1.8075 1.5954 1.9853 Frc consts -- 1.1543 1.0803 1.3940 IR Inten -- 1.3616 1.8678 0.8431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.01 -0.01 0.07 -0.05 0.03 0.12 -0.07 2 6 0.12 0.00 -0.03 0.04 -0.04 0.03 0.06 -0.08 0.02 3 6 -0.08 -0.04 0.07 0.02 0.08 0.00 -0.08 0.00 0.05 4 6 -0.01 0.02 0.00 -0.04 -0.10 0.09 -0.01 0.05 -0.10 5 6 -0.04 0.10 -0.02 -0.01 0.06 -0.08 0.11 -0.04 0.07 6 6 0.13 -0.05 0.00 -0.02 -0.06 0.03 -0.13 -0.05 0.02 7 1 0.44 -0.06 -0.14 -0.38 -0.14 0.14 -0.08 0.05 0.04 8 1 0.03 0.00 -0.04 0.07 -0.01 -0.05 -0.39 -0.16 0.20 9 1 -0.30 0.10 0.00 0.01 -0.08 0.05 0.05 -0.11 0.14 10 1 -0.14 0.09 -0.24 -0.02 0.03 -0.19 0.17 -0.13 0.00 11 1 -0.01 0.04 -0.03 -0.04 -0.32 0.31 0.17 0.15 -0.25 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.34 0.01 0.22 -0.03 0.09 0.02 -0.02 0.18 0.12 15 1 0.21 -0.25 0.19 0.05 0.01 -0.01 0.47 -0.27 0.15 16 1 0.22 -0.13 -0.11 0.35 -0.22 0.23 -0.10 0.07 0.04 17 1 0.06 -0.20 0.16 0.11 0.20 -0.22 0.10 0.01 0.01 18 1 -0.19 -0.06 -0.16 0.00 0.24 -0.34 0.01 0.18 -0.27 22 23 24 A A A Frequencies -- 1096.8903 1157.7536 1198.3407 Red. masses -- 1.4951 1.4279 1.1315 Frc consts -- 1.0599 1.1277 0.9573 IR Inten -- 0.2842 4.1325 12.3834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.10 -0.01 0.01 -0.07 -0.03 0.00 0.03 2 6 -0.06 -0.03 -0.07 0.09 0.02 0.05 0.01 0.01 -0.03 3 6 0.05 0.00 0.02 -0.11 -0.01 0.04 0.01 0.00 0.01 4 6 -0.04 -0.02 -0.06 -0.03 0.02 -0.06 -0.07 0.02 -0.01 5 6 -0.01 0.06 0.06 0.04 0.00 0.01 -0.02 0.03 0.01 6 6 0.02 -0.04 -0.07 -0.04 -0.01 0.04 0.03 -0.02 -0.01 7 1 0.00 0.18 0.04 0.16 -0.04 -0.06 -0.20 -0.05 0.08 8 1 0.29 -0.15 0.02 0.18 0.06 -0.09 0.11 -0.02 -0.03 9 1 0.10 -0.19 0.29 0.25 -0.19 0.17 -0.02 -0.01 0.04 10 1 -0.08 0.02 -0.17 -0.28 0.20 -0.20 0.25 -0.17 0.13 11 1 0.20 -0.33 0.18 0.18 -0.18 0.09 0.69 0.01 -0.18 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.23 0.40 0.15 0.20 -0.17 -0.18 -0.04 -0.47 -0.21 15 1 0.12 0.02 -0.14 -0.24 0.07 0.05 -0.04 0.04 -0.05 16 1 -0.22 0.16 0.03 0.02 -0.01 -0.13 0.07 -0.04 -0.04 17 1 0.20 -0.07 0.12 -0.01 0.25 -0.30 0.04 -0.02 0.02 18 1 -0.14 -0.19 -0.01 -0.05 -0.27 0.34 -0.04 0.06 -0.12 25 26 27 A A A Frequencies -- 1224.6631 1239.9270 1296.8939 Red. masses -- 1.4609 1.3461 1.2840 Frc consts -- 1.2909 1.2193 1.2724 IR Inten -- 15.4864 11.2292 13.9153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.01 -0.05 -0.05 0.05 0.06 0.04 2 6 -0.01 -0.06 -0.03 0.00 0.02 0.02 -0.02 0.00 0.03 3 6 0.01 0.11 0.02 0.01 -0.02 -0.04 0.04 -0.05 -0.05 4 6 -0.02 -0.07 0.09 -0.03 0.02 0.07 -0.04 0.01 0.04 5 6 0.02 0.00 -0.06 -0.02 -0.06 -0.08 0.04 -0.01 -0.02 6 6 -0.01 -0.04 0.01 0.01 0.05 0.06 -0.05 -0.04 -0.03 7 1 0.29 0.02 -0.10 0.08 -0.13 -0.05 0.37 0.12 -0.13 8 1 -0.25 -0.07 0.09 -0.09 0.16 -0.05 -0.26 -0.16 0.14 9 1 -0.23 0.14 -0.17 0.11 0.03 -0.18 -0.20 0.13 -0.14 10 1 -0.05 0.05 -0.09 -0.08 0.07 0.08 -0.01 0.02 -0.06 11 1 -0.01 -0.02 0.05 0.58 -0.23 0.16 0.32 0.02 -0.06 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.34 -0.33 -0.37 0.12 0.43 0.14 -0.23 0.18 0.19 15 1 0.20 -0.04 -0.07 0.21 -0.18 0.17 -0.31 0.23 -0.14 16 1 -0.32 0.22 -0.04 -0.15 0.09 -0.12 0.23 -0.16 0.15 17 1 0.09 -0.10 0.14 -0.17 -0.12 0.07 0.16 0.19 -0.12 18 1 -0.09 -0.19 0.12 0.07 0.07 0.02 -0.04 -0.14 0.11 28 29 30 A A A Frequencies -- 1302.4154 1336.9798 1354.3056 Red. masses -- 1.2285 1.3702 1.3794 Frc consts -- 1.2278 1.4431 1.4907 IR Inten -- 10.7245 7.7002 4.5036 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.01 0.02 0.03 -0.02 0.02 0.02 2 6 -0.04 -0.01 -0.05 0.04 0.00 -0.05 0.06 -0.04 0.01 3 6 0.03 0.01 0.03 -0.12 -0.06 0.03 -0.04 0.00 0.02 4 6 -0.04 0.00 -0.05 0.03 0.02 0.03 0.06 0.09 -0.06 5 6 0.02 -0.04 -0.02 0.02 -0.05 0.03 -0.08 -0.01 -0.05 6 6 -0.02 0.07 0.03 0.03 0.02 -0.03 0.00 -0.02 0.02 7 1 0.24 0.04 -0.09 -0.23 0.02 0.08 0.19 -0.03 -0.07 8 1 -0.22 0.08 0.05 -0.09 -0.01 0.04 -0.18 -0.03 0.07 9 1 0.33 -0.20 0.11 -0.18 0.16 -0.15 0.12 0.01 -0.09 10 1 -0.32 0.22 -0.13 -0.16 0.10 -0.02 0.40 -0.29 0.29 11 1 0.00 -0.15 0.09 0.06 0.08 -0.03 -0.12 -0.41 0.46 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.16 -0.31 -0.05 0.60 0.24 -0.16 -0.01 -0.02 0.00 15 1 -0.02 0.06 -0.12 -0.26 0.17 -0.17 -0.24 0.14 -0.11 16 1 0.20 -0.13 0.13 0.24 -0.14 0.02 -0.11 0.09 -0.03 17 1 -0.02 -0.25 0.30 0.04 -0.16 0.19 0.08 -0.02 0.04 18 1 0.10 0.25 -0.21 -0.01 0.14 -0.20 -0.03 0.07 -0.10 31 32 33 A A A Frequencies -- 1383.0556 1395.7731 1403.9940 Red. masses -- 1.3726 1.3493 1.4569 Frc consts -- 1.5470 1.5488 1.6921 IR Inten -- 2.3635 4.7403 4.1608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.06 -0.02 -0.02 0.05 0.02 -0.09 0.08 2 6 0.08 -0.04 0.02 0.02 0.01 0.00 -0.07 0.09 -0.07 3 6 0.00 0.02 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 0.05 4 6 -0.01 -0.03 0.03 0.01 -0.07 0.05 0.02 0.03 -0.01 5 6 0.03 0.01 0.00 -0.09 0.06 -0.05 0.00 -0.01 0.00 6 6 -0.10 0.00 0.02 0.06 0.01 0.00 -0.05 0.00 -0.02 7 1 0.30 0.13 -0.10 0.13 0.01 -0.03 0.26 0.08 -0.12 8 1 0.38 0.09 -0.15 -0.44 -0.02 0.12 0.03 -0.07 0.05 9 1 -0.08 0.03 0.00 0.52 -0.30 0.23 -0.08 0.09 -0.10 10 1 -0.01 0.02 -0.08 0.08 -0.08 -0.01 0.07 -0.05 0.03 11 1 0.03 0.12 -0.12 0.01 0.30 -0.31 -0.04 -0.11 0.15 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 0.06 0.01 0.19 0.16 -0.04 0.28 -0.10 -0.14 15 1 -0.18 0.14 -0.12 -0.04 0.02 -0.01 0.37 -0.28 0.20 16 1 -0.31 0.20 -0.21 -0.03 0.03 -0.05 0.26 -0.14 0.06 17 1 -0.01 0.08 -0.09 0.10 0.16 -0.17 0.06 0.37 -0.39 18 1 0.09 0.40 -0.44 -0.02 0.04 -0.05 0.09 0.14 -0.11 34 35 36 A A A Frequencies -- 1407.0460 1506.5652 1517.7131 Red. masses -- 1.4415 1.0865 1.0919 Frc consts -- 1.6814 1.4529 1.4818 IR Inten -- 0.5864 4.1758 6.6615 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.06 0.01 0.00 0.01 0.05 0.01 0.02 2 6 -0.05 0.01 -0.02 -0.03 0.00 0.07 0.01 0.00 -0.01 3 6 -0.03 -0.03 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 4 6 0.03 -0.02 0.03 0.00 0.01 -0.01 0.01 0.00 0.00 5 6 -0.04 0.07 -0.04 0.00 0.00 -0.01 0.02 0.01 -0.06 6 6 -0.10 -0.04 0.07 0.01 -0.02 0.00 0.00 0.01 0.00 7 1 0.33 0.00 -0.10 -0.01 0.17 0.09 0.02 -0.08 -0.05 8 1 0.42 0.09 -0.18 -0.11 0.11 -0.13 0.02 -0.05 0.07 9 1 0.10 -0.09 0.09 -0.04 -0.03 0.03 -0.30 -0.31 0.29 10 1 0.32 -0.20 0.08 0.00 0.03 0.07 -0.02 0.26 0.45 11 1 -0.02 0.15 -0.12 -0.02 -0.03 0.04 -0.01 0.01 -0.01 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.22 0.12 -0.04 0.00 0.00 0.01 0.02 0.01 -0.01 15 1 0.06 0.02 -0.05 0.44 0.36 -0.35 -0.08 -0.05 0.05 16 1 0.29 -0.21 0.13 0.04 -0.34 -0.56 0.01 0.05 0.09 17 1 -0.06 -0.28 0.30 -0.11 0.05 -0.01 -0.44 0.13 0.03 18 1 0.06 -0.06 0.14 -0.06 -0.08 -0.07 -0.20 -0.26 -0.31 37 38 39 A A A Frequencies -- 1520.4601 1534.1025 3020.6045 Red. masses -- 1.0812 1.0952 1.0704 Frc consts -- 1.4727 1.5187 5.7540 IR Inten -- 8.2454 5.0600 17.7543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.05 -0.01 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.04 -0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.00 -0.03 0.02 0.01 -0.04 0.00 0.00 0.00 6 6 0.01 -0.06 0.01 -0.01 0.04 -0.02 0.00 0.01 0.00 7 1 0.01 0.50 0.25 -0.01 -0.30 -0.17 0.02 -0.02 0.05 8 1 -0.21 0.34 -0.41 0.13 -0.22 0.26 -0.02 -0.12 -0.10 9 1 -0.20 -0.15 0.14 -0.24 -0.21 0.20 0.00 0.01 0.01 10 1 -0.02 0.14 0.26 -0.03 0.20 0.31 0.00 0.00 0.00 11 1 0.01 -0.02 0.01 -0.01 0.01 -0.01 -0.01 -0.04 -0.04 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 -0.03 15 1 -0.08 -0.10 0.09 0.09 0.08 -0.08 0.11 0.64 0.69 16 1 0.00 0.07 0.13 -0.01 -0.07 -0.13 -0.14 -0.17 0.06 17 1 0.25 -0.06 -0.04 0.45 -0.12 -0.04 -0.01 -0.04 -0.04 18 1 0.12 0.15 0.17 0.19 0.28 0.29 0.04 -0.02 -0.01 40 41 42 A A A Frequencies -- 3027.8936 3059.6563 3074.1370 Red. masses -- 1.0685 1.0623 1.0678 Frc consts -- 5.7716 5.8591 5.9454 IR Inten -- 34.1949 19.5237 8.3585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.06 0.01 0.02 0.01 0.00 0.00 2 6 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.05 6 6 0.00 -0.07 -0.03 -0.01 0.00 -0.02 0.01 -0.01 0.04 7 1 -0.12 0.11 -0.28 0.08 -0.08 0.19 -0.16 0.17 -0.38 8 1 0.10 0.69 0.59 0.01 0.06 0.04 -0.01 -0.10 -0.07 9 1 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.06 0.46 0.47 10 1 -0.03 -0.03 0.02 0.01 0.01 0.00 -0.34 -0.38 0.16 11 1 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.03 -0.12 -0.12 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 15 1 0.02 0.10 0.11 0.00 0.01 0.01 0.00 0.00 -0.01 16 1 -0.02 -0.03 0.01 0.06 0.07 -0.03 0.01 0.01 0.00 17 1 -0.02 -0.07 -0.07 -0.12 -0.46 -0.45 -0.01 -0.04 -0.04 18 1 0.07 -0.04 -0.02 -0.61 0.33 0.18 -0.11 0.06 0.03 43 44 45 A A A Frequencies -- 3084.0064 3086.9170 3100.8083 Red. masses -- 1.0867 1.0846 1.1012 Frc consts -- 6.0898 6.0892 6.2381 IR Inten -- 12.6260 34.4259 32.4337 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.03 0.06 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.05 -0.05 0.00 -0.02 -0.02 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.02 0.01 -0.03 -0.01 -0.01 0.00 6 6 0.01 -0.01 0.03 -0.02 0.01 -0.06 0.01 0.01 0.02 7 1 -0.15 0.16 -0.34 0.24 -0.26 0.56 -0.06 0.06 -0.13 8 1 -0.01 -0.09 -0.07 0.02 0.16 0.12 -0.02 -0.12 -0.10 9 1 -0.01 -0.10 -0.10 0.03 0.20 0.20 0.00 0.00 0.01 10 1 -0.05 -0.05 0.02 -0.29 -0.31 0.13 0.07 0.08 -0.04 11 1 0.15 0.60 0.62 0.06 0.26 0.27 0.00 0.00 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.03 -0.05 -0.01 0.01 -0.02 0.01 -0.01 0.02 15 1 0.00 0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 16 1 -0.02 -0.03 0.01 -0.03 -0.03 0.01 0.24 0.27 -0.13 17 1 0.00 -0.02 -0.01 -0.02 -0.04 -0.05 -0.14 -0.46 -0.45 18 1 -0.11 0.06 0.03 0.23 -0.12 -0.06 0.51 -0.26 -0.14 46 47 48 A A A Frequencies -- 3106.9710 3123.2503 3148.1265 Red. masses -- 1.0955 1.1052 1.0880 Frc consts -- 6.2305 6.3518 6.3530 IR Inten -- 16.7351 20.8412 6.3295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.05 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.07 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.04 -0.08 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.02 0.03 -0.06 0.02 -0.02 0.04 0.00 0.00 0.00 8 1 -0.01 -0.05 -0.04 0.01 0.09 0.07 0.00 0.00 0.00 9 1 0.00 0.01 0.02 0.04 0.46 0.49 0.00 0.00 0.01 10 1 0.06 0.06 -0.03 0.45 0.48 -0.22 0.01 0.01 -0.01 11 1 -0.01 -0.03 -0.03 0.03 0.13 0.14 0.01 0.05 0.05 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.02 -0.04 -0.01 0.01 -0.03 0.38 -0.42 0.81 15 1 -0.02 -0.15 -0.18 0.00 0.02 0.02 0.00 0.02 0.02 16 1 -0.55 -0.63 0.30 0.02 0.02 -0.01 -0.04 -0.04 0.02 17 1 -0.07 -0.23 -0.23 0.02 0.05 0.05 0.00 0.00 0.00 18 1 0.13 -0.06 -0.03 -0.03 0.02 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 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 35 and mass 78.91834 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 -- 1560.548253 2469.610574 3533.064484 X 0.990844 -0.134536 -0.011277 Y 0.134168 0.990542 -0.028743 Z 0.015037 0.026967 0.999523 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05550 0.03507 0.02452 Rotational constants (GHZ): 1.15648 0.73078 0.51081 Zero-point vibrational energy 398399.8 (Joules/Mol) 95.21983 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 137.00 176.73 241.89 351.00 358.28 (Kelvin) 413.96 513.77 660.99 681.67 715.33 959.65 1016.00 1177.13 1213.20 1264.12 1302.81 1326.31 1436.41 1497.91 1542.43 1570.69 1578.18 1665.75 1724.14 1762.01 1783.98 1865.94 1873.88 1923.61 1948.54 1989.91 2008.20 2020.03 2024.42 2167.61 2183.65 2187.60 2207.23 4345.97 4356.46 4402.16 4422.99 4437.19 4441.38 4461.37 4470.23 4493.65 4529.45 Zero-point correction= 0.151742 (Hartree/Particle) Thermal correction to Energy= 0.159962 Thermal correction to Enthalpy= 0.160907 Thermal correction to Gibbs Free Energy= 0.116790 Sum of electronic and zero-point Energies= -5377.943809 Sum of electronic and thermal Energies= -5377.935589 Sum of electronic and thermal Enthalpies= -5377.934645 Sum of electronic and thermal Free Energies= -5377.978762 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.378 30.490 92.851 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.327 Rotational 0.889 2.981 30.988 Vibrational 98.600 24.528 19.536 Vibration 1 0.603 1.953 3.550 Vibration 2 0.610 1.930 3.055 Vibration 3 0.625 1.882 2.456 Vibration 4 0.659 1.773 1.774 Vibration 5 0.662 1.764 1.738 Vibration 6 0.685 1.697 1.487 Vibration 7 0.732 1.561 1.135 Vibration 8 0.817 1.340 0.768 Vibration 9 0.831 1.308 0.727 Vibration 10 0.853 1.256 0.665 Q Log10(Q) Ln(Q) Total Bot 0.190732D-53 -53.719575 -123.693894 Total V=0 0.119388D+17 16.076961 37.018570 Vib (Bot) 0.988572D-68 -68.004992 -156.587280 Vib (Bot) 1 0.215727D+01 0.333904 0.768843 Vib (Bot) 2 0.166257D+01 0.220780 0.508365 Vib (Bot) 3 0.119941D+01 0.078969 0.181832 Vib (Bot) 4 0.802291D+00 -0.095668 -0.220284 Vib (Bot) 5 0.784126D+00 -0.105614 -0.243186 Vib (Bot) 6 0.665474D+00 -0.176869 -0.407255 Vib (Bot) 7 0.514278D+00 -0.288802 -0.664991 Vib (Bot) 8 0.370411D+00 -0.431316 -0.993143 Vib (Bot) 9 0.354874D+00 -0.449925 -1.035991 Vib (Bot) 10 0.331394D+00 -0.479655 -1.104447 Vib (V=0) 0.618792D+02 1.791545 4.125184 Vib (V=0) 1 0.271445D+01 0.433682 0.998591 Vib (V=0) 2 0.223613D+01 0.349497 0.804746 Vib (V=0) 3 0.179946D+01 0.255142 0.587486 Vib (V=0) 4 0.144534D+01 0.159971 0.368346 Vib (V=0) 5 0.142997D+01 0.155328 0.357657 Vib (V=0) 6 0.133238D+01 0.124628 0.286967 Vib (V=0) 7 0.121727D+01 0.085388 0.196614 Vib (V=0) 8 0.112226D+01 0.050092 0.115342 Vib (V=0) 9 0.111314D+01 0.046548 0.107181 Vib (V=0) 10 0.109985D+01 0.041334 0.095175 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.146063D+09 8.164541 18.799551 Rotational 0.132092D+07 6.120875 14.093836 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026428 -0.000011529 -0.000051514 2 6 0.000066041 -0.000009255 0.000052079 3 6 -0.000154267 0.000012147 0.000043922 4 6 0.000012781 0.000070162 -0.000103284 5 6 0.000042556 0.000023384 0.000086300 6 6 -0.000042836 -0.000003011 -0.000031935 7 1 0.000020612 -0.000010978 -0.000000988 8 1 0.000005202 -0.000010343 -0.000009448 9 1 -0.000001439 0.000004207 0.000011070 10 1 -0.000002564 0.000002137 -0.000000590 11 1 -0.000010301 -0.000003414 0.000006521 12 35 -0.000009385 0.000022114 0.000042963 13 35 0.000042796 -0.000054955 0.000006570 14 1 0.000000298 0.000001084 -0.000008122 15 1 -0.000026954 0.000000467 -0.000017316 16 1 -0.000009709 -0.000004625 -0.000022187 17 1 0.000026986 -0.000009740 -0.000002825 18 1 0.000013752 -0.000017853 -0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154267 RMS 0.000037611 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075409 RMS 0.000014371 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 --- 0.00464 0.00548 0.00891 0.01669 0.01692 Eigenvalues --- 0.03457 0.03729 0.03867 0.04026 0.04061 Eigenvalues --- 0.04224 0.04614 0.04979 0.05403 0.05637 Eigenvalues --- 0.06458 0.06632 0.06779 0.07184 0.07446 Eigenvalues --- 0.08055 0.08108 0.08277 0.09859 0.10420 Eigenvalues --- 0.11965 0.14346 0.15268 0.16059 0.19142 Eigenvalues --- 0.20234 0.23920 0.24614 0.25527 0.26189 Eigenvalues --- 0.27506 0.28355 0.30307 0.32553 0.32706 Eigenvalues --- 0.33385 0.33778 0.33795 0.33897 0.34109 Eigenvalues --- 0.34326 0.34534 0.35092 Angle between quadratic step and forces= 46.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015385 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90174 0.00002 0.00000 0.00016 0.00016 2.90190 R2 2.90372 0.00000 0.00000 -0.00006 -0.00006 2.90366 R3 2.07175 0.00000 0.00000 0.00000 0.00000 2.07176 R4 2.07189 -0.00001 0.00000 -0.00002 -0.00002 2.07188 R5 2.90139 -0.00005 0.00000 -0.00036 -0.00036 2.90103 R6 2.08085 0.00001 0.00000 0.00005 0.00005 2.08090 R7 2.06853 0.00000 0.00000 -0.00001 -0.00001 2.06852 R8 2.88309 0.00008 0.00000 0.00033 0.00033 2.88342 R9 3.77453 0.00008 0.00000 0.00064 0.00064 3.77517 R10 2.05931 -0.00001 0.00000 -0.00005 -0.00005 2.05926 R11 2.88325 -0.00004 0.00000 -0.00026 -0.00026 2.88299 R12 2.06932 -0.00001 0.00000 -0.00003 -0.00003 2.06929 R13 3.75221 0.00002 0.00000 0.00012 0.00012 3.75233 R14 2.91408 0.00003 0.00000 0.00021 0.00021 2.91429 R15 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 R16 2.06827 0.00000 0.00000 -0.00001 -0.00001 2.06826 R17 2.07220 0.00000 0.00000 -0.00001 -0.00001 2.07218 R18 2.07877 0.00000 0.00000 -0.00002 -0.00002 2.07875 A1 1.94564 0.00001 0.00000 0.00002 0.00002 1.94566 A2 1.89867 0.00000 0.00000 -0.00001 -0.00001 1.89866 A3 1.91087 -0.00001 0.00000 -0.00019 -0.00019 1.91068 A4 1.91519 0.00000 0.00000 -0.00001 -0.00001 1.91518 A5 1.92455 0.00000 0.00000 0.00011 0.00011 1.92466 A6 1.86707 0.00000 0.00000 0.00008 0.00008 1.86715 A7 1.96381 0.00000 0.00000 -0.00002 -0.00002 1.96379 A8 1.91381 -0.00001 0.00000 -0.00011 -0.00011 1.91370 A9 1.94024 0.00000 0.00000 -0.00014 -0.00014 1.94010 A10 1.86877 0.00001 0.00000 0.00013 0.00013 1.86890 A11 1.90745 0.00000 0.00000 0.00020 0.00020 1.90765 A12 1.86585 0.00000 0.00000 -0.00006 -0.00006 1.86579 A13 1.92298 0.00000 0.00000 0.00004 0.00004 1.92302 A14 1.90880 0.00001 0.00000 -0.00002 -0.00002 1.90878 A15 1.95082 0.00001 0.00000 0.00037 0.00037 1.95119 A16 1.93999 -0.00001 0.00000 -0.00013 -0.00013 1.93985 A17 1.93441 0.00000 0.00000 -0.00004 -0.00004 1.93437 A18 1.80406 -0.00001 0.00000 -0.00024 -0.00024 1.80382 A19 1.97784 0.00000 0.00000 0.00004 0.00004 1.97788 A20 1.86704 0.00000 0.00000 -0.00009 -0.00009 1.86695 A21 1.94838 -0.00002 0.00000 -0.00018 -0.00018 1.94820 A22 1.92345 0.00001 0.00000 0.00014 0.00014 1.92359 A23 1.93762 0.00002 0.00000 0.00020 0.00020 1.93782 A24 1.79970 0.00000 0.00000 -0.00013 -0.00013 1.79958 A25 1.91695 0.00000 0.00000 -0.00001 -0.00001 1.91693 A26 1.90048 0.00001 0.00000 0.00004 0.00004 1.90052 A27 1.91131 0.00000 0.00000 0.00021 0.00021 1.91152 A28 1.92645 -0.00001 0.00000 -0.00022 -0.00022 1.92622 A29 1.93243 0.00000 0.00000 -0.00003 -0.00003 1.93240 A30 1.87552 0.00000 0.00000 0.00003 0.00003 1.87555 A31 1.95482 -0.00001 0.00000 -0.00015 -0.00015 1.95467 A32 1.92554 0.00000 0.00000 0.00004 0.00004 1.92557 A33 1.90983 0.00001 0.00000 0.00010 0.00010 1.90993 A34 1.90789 0.00001 0.00000 -0.00006 -0.00006 1.90783 A35 1.90542 0.00000 0.00000 0.00001 0.00001 1.90543 A36 1.85772 0.00000 0.00000 0.00008 0.00008 1.85780 D1 -0.92983 -0.00001 0.00000 -0.00014 -0.00014 -0.92997 D2 1.14795 0.00000 0.00000 -0.00006 -0.00006 1.14788 D3 -3.07582 -0.00001 0.00000 -0.00029 -0.00029 -3.07611 D4 1.18439 -0.00001 0.00000 -0.00015 -0.00015 1.18424 D5 -3.02102 0.00000 0.00000 -0.00007 -0.00007 -3.02109 D6 -0.96160 -0.00001 0.00000 -0.00030 -0.00030 -0.96190 D7 -3.06407 -0.00001 0.00000 -0.00016 -0.00016 -3.06423 D8 -0.98629 0.00000 0.00000 -0.00009 -0.00009 -0.98638 D9 1.07313 -0.00001 0.00000 -0.00031 -0.00031 1.07281 D10 0.93828 0.00000 0.00000 0.00018 0.00018 0.93847 D11 3.06778 0.00000 0.00000 0.00003 0.00003 3.06781 D12 -1.17713 0.00000 0.00000 0.00021 0.00021 -1.17693 D13 -1.16627 0.00000 0.00000 0.00019 0.00019 -1.16608 D14 0.96323 0.00000 0.00000 0.00004 0.00004 0.96327 D15 3.00150 0.00000 0.00000 0.00022 0.00022 3.00172 D16 3.06462 -0.00001 0.00000 0.00003 0.00003 3.06465 D17 -1.08907 -0.00001 0.00000 -0.00012 -0.00012 -1.08918 D18 0.94920 0.00000 0.00000 0.00006 0.00006 0.94926 D19 0.93272 -0.00001 0.00000 -0.00013 -0.00013 0.93259 D20 -1.20458 0.00000 0.00000 0.00002 0.00002 -1.20456 D21 3.09166 0.00000 0.00000 0.00011 0.00011 3.09177 D22 -1.17117 0.00000 0.00000 -0.00007 -0.00007 -1.17124 D23 2.97471 0.00000 0.00000 0.00008 0.00008 2.97479 D24 0.98777 0.00000 0.00000 0.00017 0.00017 0.98794 D25 3.09698 -0.00001 0.00000 -0.00018 -0.00018 3.09681 D26 0.95968 -0.00001 0.00000 -0.00003 -0.00003 0.95965 D27 -1.02726 -0.00001 0.00000 0.00006 0.00006 -1.02720 D28 -0.97157 0.00000 0.00000 0.00010 0.00010 -0.97146 D29 1.15176 0.00001 0.00000 0.00024 0.00024 1.15200 D30 3.10834 -0.00001 0.00000 -0.00005 -0.00005 3.10829 D31 1.14727 0.00000 0.00000 0.00002 0.00002 1.14728 D32 -3.01259 0.00001 0.00000 0.00015 0.00015 -3.01244 D33 -1.05601 -0.00001 0.00000 -0.00013 -0.00013 -1.05615 D34 -3.14000 -0.00001 0.00000 -0.00038 -0.00038 -3.14037 D35 -1.01667 0.00000 0.00000 -0.00024 -0.00024 -1.01691 D36 0.93991 -0.00002 0.00000 -0.00053 -0.00053 0.93938 D37 0.98144 0.00000 0.00000 -0.00002 -0.00002 0.98142 D38 -1.12994 0.00001 0.00000 0.00024 0.00024 -1.12970 D39 3.10708 0.00000 0.00000 0.00007 0.00007 3.10715 D40 -1.10998 -0.00001 0.00000 -0.00003 -0.00003 -1.11001 D41 3.06183 0.00001 0.00000 0.00022 0.00022 3.06205 D42 1.01566 0.00000 0.00000 0.00005 0.00005 1.01572 D43 -3.09277 -0.00001 0.00000 -0.00007 -0.00007 -3.09284 D44 1.07904 0.00000 0.00000 0.00019 0.00019 1.07922 D45 -0.96712 -0.00001 0.00000 0.00002 0.00002 -0.96711 D46 -0.95227 0.00000 0.00000 -0.00017 -0.00017 -0.95243 D47 -3.09183 0.00000 0.00000 -0.00007 -0.00007 -3.09190 D48 1.16569 0.00000 0.00000 -0.00013 -0.00013 1.16556 D49 1.14340 0.00000 0.00000 -0.00027 -0.00027 1.14313 D50 -0.99616 0.00000 0.00000 -0.00017 -0.00017 -0.99633 D51 -3.02182 0.00000 0.00000 -0.00024 -0.00024 -3.02206 D52 -3.06525 -0.00001 0.00000 -0.00040 -0.00040 -3.06565 D53 1.07837 -0.00001 0.00000 -0.00030 -0.00030 1.07807 D54 -0.94729 -0.00001 0.00000 -0.00037 -0.00037 -0.94766 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-9.479667D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5355 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5366 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5354 -DE/DX = -0.0001 ! ! R6 R(2,15) 1.1011 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0946 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5257 -DE/DX = 0.0001 ! ! R9 R(3,13) 1.9974 -DE/DX = 0.0001 ! ! R10 R(3,14) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5258 -DE/DX = 0.0 ! ! R12 R(4,11) 1.095 -DE/DX = 0.0 ! ! R13 R(4,12) 1.9856 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5421 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0954 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0945 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0966 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.4772 -DE/DX = 0.0 ! ! A2 A(2,1,17) 108.7858 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.4846 -DE/DX = 0.0 ! ! A4 A(6,1,17) 109.7324 -DE/DX = 0.0 ! ! A5 A(6,1,18) 110.2688 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.9752 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5179 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.6534 -DE/DX = 0.0 ! ! A9 A(1,2,16) 111.1675 -DE/DX = 0.0 ! ! A10 A(3,2,15) 107.0729 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.2888 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.9051 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.1784 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.3664 -DE/DX = 0.0 ! ! A15 A(2,3,14) 111.7735 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.153 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.8337 -DE/DX = 0.0 ! ! A18 A(13,3,14) 103.365 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.3221 -DE/DX = 0.0 ! ! A20 A(3,4,11) 106.9733 -DE/DX = 0.0 ! ! A21 A(3,4,12) 111.6339 -DE/DX = 0.0 ! ! A22 A(5,4,11) 110.2058 -DE/DX = 0.0 ! ! A23 A(5,4,12) 111.0175 -DE/DX = 0.0 ! ! A24 A(11,4,12) 103.1154 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.8329 -DE/DX = 0.0 ! ! A26 A(4,5,9) 108.8895 -DE/DX = 0.0 ! ! A27 A(4,5,10) 109.51 -DE/DX = 0.0 ! ! A28 A(6,5,9) 110.3772 -DE/DX = 0.0 ! ! A29 A(6,5,10) 110.7201 -DE/DX = 0.0 ! ! A30 A(9,5,10) 107.4594 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.0027 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.3252 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.4252 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.3139 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.1725 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.4394 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.2752 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 65.7726 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -176.2316 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 67.8605 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -173.0917 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -55.0959 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -175.558 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) -56.5102 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 61.4856 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 53.7597 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 175.771 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -67.4447 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -66.8225 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 55.1888 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 171.9731 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 175.5898 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -62.3989 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) 54.3854 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 53.441 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -69.0176 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 177.1389 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -67.1029 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) 170.4385 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 56.595 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 177.4442 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) 54.9856 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -58.8579 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.6666 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 65.9911 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) 178.0946 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 65.7336 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) -172.6087 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) -60.5052 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -179.9085 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -58.2508 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 53.8527 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 56.2324 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -64.7408 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 178.0228 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -63.5972 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) 175.4297 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 58.1933 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) -177.2025 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) 61.8243 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -55.412 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.5608 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -177.1487 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 66.7893 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 65.5122 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -57.0757 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -173.1377 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -175.6259 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 61.7861 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -54.2759 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C6H10Br2\BESSELMAN\21-May-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C6H10Br2 (S,S)-1,2-dibromocyclohexane\\0,1\C,-0.0772816666,0.011 7827294,-0.0298998172\C,-0.074989773,0.0365783932,1.5054303511\C,1.343 9000806,0.0742957224,2.0907781982\C,2.1327587806,1.2308865829,1.484436 7858\C,2.1854963029,1.1925714404,-0.0399219197\C,0.7539052635,1.165415 2134,-0.6124352432\H,0.8017106693,1.0865420961,-1.7051090366\H,0.25796 53368,2.1219625541,-0.3907621459\H,2.7385908184,0.3005342472,-0.353312 6908\H,2.7335565693,2.0651985365,-0.4087541183\H,1.6549107512,2.156086 5273,1.8232137551\Br,3.957446175,1.3570891199,2.2571790431\Br,2.248501 2141,-1.6732055449,1.7479475963\H,1.3308456142,0.1420978465,3.17832888 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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 06:34:42 2019.