Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/285509/Gau-24393.inp" -scrdir="/scratch/webmo-13362/285509/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24394. 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 1-Aug-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; ------------ C9H8O2Br(+1) ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 O 4 B4 2 A3 1 D2 0 O 4 B5 2 A4 1 D3 0 H 6 B6 4 A5 2 D4 0 Br 1 B7 2 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 C 10 B10 9 A9 1 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 H 14 B14 13 A13 12 D12 0 H 13 B15 12 A14 11 D13 0 H 12 B16 11 A15 10 D14 0 H 11 B17 10 A16 9 D15 0 H 10 B18 9 A17 1 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.46504 B2 1.08972 B3 1.53263 B4 1.20175 B5 1.33051 B6 0.97908 B7 2.11637 B8 1.48164 B9 1.39481 B10 1.39199 B11 1.3924 B12 1.39392 B13 1.39128 B14 1.08828 B15 1.08691 B16 1.08686 B17 1.08686 B18 1.08653 B19 1.0944 A1 118.74981 A2 118.50507 A3 123.06073 A4 108.75524 A5 108.8654 A6 66.72534 A7 122.93738 A8 124.821 A9 119.54207 A10 120.31652 A11 120.0651 A12 120.32877 A13 119.72179 A14 120.41127 A15 119.9888 A16 119.38074 A17 120.29228 A18 114.59593 D1 154.75832 D2 31.67393 D3 -146.95298 D4 177.75791 D5 100.97601 D6 -6.45667 D7 97.41568 D8 178.00389 D9 -0.17897 D10 -0.06704 D11 -0.00837 D12 -179.41774 D13 179.99824 D14 -179.94567 D15 179.87207 D16 -1.89998 D17 -165.26644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.465 estimate D2E/DX2 ! ! R2 R(1,8) 2.1164 estimate D2E/DX2 ! ! R3 R(1,9) 1.4816 estimate D2E/DX2 ! ! R4 R(1,20) 1.0944 estimate D2E/DX2 ! ! R5 R(2,3) 1.0897 estimate D2E/DX2 ! ! R6 R(2,4) 1.5326 estimate D2E/DX2 ! ! R7 R(2,8) 2.0433 estimate D2E/DX2 ! ! R8 R(4,5) 1.2017 estimate D2E/DX2 ! ! R9 R(4,6) 1.3305 estimate D2E/DX2 ! ! R10 R(6,7) 0.9791 estimate D2E/DX2 ! ! R11 R(9,10) 1.3948 estimate D2E/DX2 ! ! R12 R(9,14) 1.4057 estimate D2E/DX2 ! ! R13 R(10,11) 1.392 estimate D2E/DX2 ! ! R14 R(10,19) 1.0865 estimate D2E/DX2 ! ! R15 R(11,12) 1.3924 estimate D2E/DX2 ! ! R16 R(11,18) 1.0869 estimate D2E/DX2 ! ! R17 R(12,13) 1.3939 estimate D2E/DX2 ! ! R18 R(12,17) 1.0869 estimate D2E/DX2 ! ! R19 R(13,14) 1.3913 estimate D2E/DX2 ! ! R20 R(13,16) 1.0869 estimate D2E/DX2 ! ! R21 R(14,15) 1.0883 estimate D2E/DX2 ! ! A1 A(2,1,9) 122.9374 estimate D2E/DX2 ! ! A2 A(2,1,20) 114.5959 estimate D2E/DX2 ! ! A3 A(8,1,9) 116.4756 estimate D2E/DX2 ! ! A4 A(8,1,20) 102.6622 estimate D2E/DX2 ! ! A5 A(9,1,20) 119.0263 estimate D2E/DX2 ! ! A6 A(1,2,3) 118.7498 estimate D2E/DX2 ! ! A7 A(1,2,4) 118.5051 estimate D2E/DX2 ! ! A8 A(3,2,4) 117.8617 estimate D2E/DX2 ! ! A9 A(3,2,8) 107.8689 estimate D2E/DX2 ! ! A10 A(4,2,8) 110.6646 estimate D2E/DX2 ! ! A11 A(2,4,5) 123.0607 estimate D2E/DX2 ! ! A12 A(2,4,6) 108.7552 estimate D2E/DX2 ! ! A13 A(5,4,6) 128.1674 estimate D2E/DX2 ! ! A14 A(4,6,7) 108.8654 estimate D2E/DX2 ! ! A15 A(1,9,10) 124.821 estimate D2E/DX2 ! ! A16 A(1,9,14) 114.6636 estimate D2E/DX2 ! ! A17 A(10,9,14) 120.473 estimate D2E/DX2 ! ! A18 A(9,10,11) 119.5421 estimate D2E/DX2 ! ! A19 A(9,10,19) 120.2923 estimate D2E/DX2 ! ! A20 A(11,10,19) 120.1656 estimate D2E/DX2 ! ! A21 A(10,11,12) 120.3165 estimate D2E/DX2 ! ! A22 A(10,11,18) 119.3807 estimate D2E/DX2 ! ! A23 A(12,11,18) 120.3027 estimate D2E/DX2 ! ! A24 A(11,12,13) 120.0651 estimate D2E/DX2 ! ! A25 A(11,12,17) 119.9888 estimate D2E/DX2 ! ! A26 A(13,12,17) 119.946 estimate D2E/DX2 ! ! A27 A(12,13,14) 120.3288 estimate D2E/DX2 ! ! A28 A(12,13,16) 120.4113 estimate D2E/DX2 ! ! A29 A(14,13,16) 119.26 estimate D2E/DX2 ! ! A30 A(9,14,13) 119.2723 estimate D2E/DX2 ! ! A31 A(9,14,15) 121.0054 estimate D2E/DX2 ! ! A32 A(13,14,15) 119.7218 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -6.4567 estimate D2E/DX2 ! ! D2 D(9,1,2,4) 148.3017 estimate D2E/DX2 ! ! D3 D(20,1,2,3) -165.2664 estimate D2E/DX2 ! ! D4 D(20,1,2,4) -10.5081 estimate D2E/DX2 ! ! D5 D(2,1,9,10) 97.4157 estimate D2E/DX2 ! ! D6 D(2,1,9,14) -84.9526 estimate D2E/DX2 ! ! D7 D(8,1,9,10) 19.1465 estimate D2E/DX2 ! ! D8 D(8,1,9,14) -163.2217 estimate D2E/DX2 ! ! D9 D(20,1,9,10) -104.663 estimate D2E/DX2 ! ! D10 D(20,1,9,14) 72.9687 estimate D2E/DX2 ! ! D11 D(1,2,4,5) 31.6739 estimate D2E/DX2 ! ! D12 D(1,2,4,6) -146.953 estimate D2E/DX2 ! ! D13 D(3,2,4,5) -173.3434 estimate D2E/DX2 ! ! D14 D(3,2,4,6) 8.0297 estimate D2E/DX2 ! ! D15 D(8,2,4,5) -48.5714 estimate D2E/DX2 ! ! D16 D(8,2,4,6) 132.8017 estimate D2E/DX2 ! ! D17 D(2,4,6,7) 177.7579 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -0.7784 estimate D2E/DX2 ! ! D19 D(1,9,10,11) 178.0039 estimate D2E/DX2 ! ! D20 D(1,9,10,19) -1.9 estimate D2E/DX2 ! ! D21 D(14,9,10,11) 0.5011 estimate D2E/DX2 ! ! D22 D(14,9,10,19) -179.4028 estimate D2E/DX2 ! ! D23 D(1,9,14,13) -178.3181 estimate D2E/DX2 ! ! D24 D(1,9,14,15) 1.4214 estimate D2E/DX2 ! ! D25 D(10,9,14,13) -0.5739 estimate D2E/DX2 ! ! D26 D(10,9,14,15) 179.1657 estimate D2E/DX2 ! ! D27 D(9,10,11,12) -0.179 estimate D2E/DX2 ! ! D28 D(9,10,11,18) 179.8721 estimate D2E/DX2 ! ! D29 D(19,10,11,12) 179.725 estimate D2E/DX2 ! ! D30 D(19,10,11,18) -0.2239 estimate D2E/DX2 ! ! D31 D(10,11,12,13) -0.067 estimate D2E/DX2 ! ! D32 D(10,11,12,17) -179.9457 estimate D2E/DX2 ! ! D33 D(18,11,12,13) 179.8815 estimate D2E/DX2 ! ! D34 D(18,11,12,17) 0.0028 estimate D2E/DX2 ! ! D35 D(11,12,13,14) -0.0084 estimate D2E/DX2 ! ! D36 D(11,12,13,16) 179.9982 estimate D2E/DX2 ! ! D37 D(17,12,13,14) 179.8703 estimate D2E/DX2 ! ! D38 D(17,12,13,16) -0.1231 estimate D2E/DX2 ! ! D39 D(12,13,14,9) 0.3252 estimate D2E/DX2 ! ! D40 D(12,13,14,15) -179.4177 estimate D2E/DX2 ! ! D41 D(16,13,14,9) -179.6813 estimate D2E/DX2 ! ! D42 D(16,13,14,15) 0.5757 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. 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 1.465038 3 1 0 0.955390 0.000000 1.989179 4 6 0 -1.218237 0.574342 2.196466 5 8 0 -2.334872 0.516103 1.756087 6 8 0 -0.809438 1.141172 3.328647 7 1 0 -1.581464 1.540008 3.779764 8 35 0 -0.370161 -1.908579 0.836261 9 6 0 1.235605 0.139833 -0.805602 10 6 0 1.947643 -0.922310 -1.362686 11 6 0 3.074511 -0.661914 -2.137283 12 6 0 3.487517 0.649253 -2.358733 13 6 0 2.771766 1.709746 -1.805490 14 6 0 1.642408 1.466498 -1.030214 15 1 0 1.085527 2.302228 -0.610949 16 1 0 3.089147 2.735418 -1.974711 17 1 0 4.367653 0.846502 -2.965134 18 1 0 3.628588 -1.491620 -2.568374 19 1 0 1.624968 -1.946205 -1.195152 20 1 0 -0.962378 0.253078 -0.455506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465038 0.000000 3 H 2.206718 1.089722 0.000000 4 C 2.576515 1.532631 2.257763 0.000000 5 O 2.966788 2.408879 3.338641 1.201748 0.000000 6 O 3.610728 2.330344 2.492201 1.330507 2.278290 7 H 4.377130 3.198532 3.466042 1.889783 2.389827 8 Br 2.116371 2.043295 2.594028 2.955382 3.253498 9 C 1.481644 2.588838 2.812273 3.901609 4.410458 10 C 2.549683 3.555277 3.615277 4.993028 5.489600 11 C 3.802464 4.781994 4.685776 6.223937 6.768123 12 C 4.260039 5.215892 5.073218 6.549777 7.130897 13 C 3.723669 4.615438 4.541141 5.764106 6.339350 14 C 2.430938 3.327823 3.426273 4.403487 4.948280 15 H 2.617610 3.284562 3.475321 4.021753 4.526834 16 H 4.574366 5.371891 5.267623 6.373580 6.947243 17 H 5.346492 6.278486 6.074975 7.610411 8.205055 18 H 4.689150 5.626722 5.490192 7.103775 7.635102 19 H 2.802967 3.674894 3.791571 5.093137 5.518433 20 H 1.094397 2.163033 3.117430 2.683585 2.616116 6 7 8 9 10 6 O 0.000000 7 H 0.979082 0.000000 8 Br 3.963071 4.692996 0.000000 9 C 4.719841 5.560751 3.077368 0.000000 10 C 5.819627 6.705401 3.343697 1.394807 0.000000 11 C 6.943528 7.844617 4.718253 2.407851 1.391991 12 C 7.145076 8.010566 5.624249 2.782594 2.415188 13 C 6.285512 7.083395 5.472004 2.413336 2.793380 14 C 5.011692 5.790911 4.350323 1.405695 2.431072 15 H 4.523202 5.193475 4.684479 2.176320 3.421403 16 H 6.772458 7.507170 6.437009 3.396983 3.880281 17 H 8.154801 9.020343 6.669929 3.869455 3.398968 18 H 7.835977 8.754101 5.268339 3.390483 2.145548 19 H 5.993579 6.869110 2.847559 2.157523 1.086530 20 H 3.889976 4.469560 2.586918 2.228570 3.266915 11 12 13 14 15 11 C 0.000000 12 C 1.392398 0.000000 13 C 2.413816 1.393924 0.000000 14 C 2.794040 2.416047 1.391284 0.000000 15 H 3.882254 3.399506 2.149737 1.088276 0.000000 16 H 3.401251 2.158300 1.086909 2.143662 2.462112 17 H 2.152410 1.086861 2.153327 3.399304 4.293446 18 H 1.086855 2.155734 3.400718 3.880891 4.969101 19 H 2.153646 3.399914 3.879901 3.416731 4.322207 20 H 4.467892 4.856006 4.229441 2.930459 2.901223 16 17 18 19 20 16 H 0.000000 17 H 2.486668 0.000000 18 H 4.302475 2.484039 0.000000 19 H 4.966803 4.295855 2.471211 0.000000 20 H 4.988472 5.921116 5.346509 3.475382 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095055 0.213074 0.555116 2 6 0 1.115507 0.506523 -0.454291 3 1 0 0.807004 0.623656 -1.492848 4 6 0 2.407336 1.200195 -0.008249 5 8 0 2.895627 1.040736 1.078187 6 8 0 2.832184 1.987466 -0.993113 7 1 0 3.637560 2.458730 -0.696666 8 35 0 1.192865 -1.493871 -0.045032 9 6 0 -1.355859 0.204408 0.255046 10 6 0 -2.104355 -0.938654 -0.025401 11 6 0 -3.473076 -0.824382 -0.251640 12 6 0 -4.093241 0.420999 -0.195132 13 6 0 -3.344582 1.561628 0.090347 14 6 0 -1.975918 1.464260 0.320457 15 1 0 -1.402636 2.359884 0.551867 16 1 0 -3.822902 2.536570 0.135828 17 1 0 -5.162436 0.503962 -0.371787 18 1 0 -4.053421 -1.716509 -0.472010 19 1 0 -1.623714 -1.912260 -0.065699 20 1 0 0.422565 0.357528 1.589319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1819758 0.4258664 0.3337482 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 950.1519088180 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.70D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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. 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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3069.61788572 A.U. after 19 cycles NFock= 19 Conv=0.73D-08 -V/T= 2.0067 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.16395 -62.12489 -56.64520 -56.64196 -56.64009 Alpha occ. eigenvalues -- -19.37833 -19.32462 -10.51510 -10.48250 -10.48064 Alpha occ. eigenvalues -- -10.37134 -10.34867 -10.34606 -10.33236 -10.33080 Alpha occ. eigenvalues -- -10.32880 -8.83480 -6.78900 -6.77813 -6.77182 Alpha occ. eigenvalues -- -2.90492 -2.90302 -2.89795 -2.88929 -2.88875 Alpha occ. eigenvalues -- -1.29033 -1.20600 -1.10033 -1.00929 -0.94493 Alpha occ. eigenvalues -- -0.91808 -0.89367 -0.85477 -0.78807 -0.75566 Alpha occ. eigenvalues -- -0.75301 -0.71312 -0.68024 -0.66130 -0.64529 Alpha occ. eigenvalues -- -0.63928 -0.61681 -0.60876 -0.58475 -0.57770 Alpha occ. eigenvalues -- -0.56914 -0.56589 -0.53849 -0.51079 -0.50989 Alpha occ. eigenvalues -- -0.49670 -0.49341 -0.48975 -0.46445 -0.39890 Alpha occ. eigenvalues -- -0.39636 Alpha virt. eigenvalues -- -0.27633 -0.26016 -0.16164 -0.14584 -0.13564 Alpha virt. eigenvalues -- -0.07419 -0.06447 -0.04430 -0.03777 0.00016 Alpha virt. eigenvalues -- 0.00721 0.01912 0.02463 0.04945 0.05867 Alpha virt. eigenvalues -- 0.06873 0.08995 0.10271 0.12502 0.14573 Alpha virt. eigenvalues -- 0.15599 0.16397 0.17913 0.19017 0.22175 Alpha virt. eigenvalues -- 0.23637 0.25204 0.26421 0.28601 0.29222 Alpha virt. eigenvalues -- 0.31369 0.33135 0.35820 0.36887 0.38609 Alpha virt. eigenvalues -- 0.39621 0.40462 0.41685 0.42629 0.45751 Alpha virt. eigenvalues -- 0.45859 0.46931 0.48118 0.48336 0.49251 Alpha virt. eigenvalues -- 0.49937 0.50727 0.51971 0.55077 0.55887 Alpha virt. eigenvalues -- 0.57979 0.60788 0.62727 0.63785 0.65407 Alpha virt. eigenvalues -- 0.66734 0.68242 0.68427 0.70005 0.70798 Alpha virt. eigenvalues -- 0.71701 0.72291 0.73398 0.77035 0.78776 Alpha virt. eigenvalues -- 0.80509 0.82293 0.82889 0.84489 0.86168 Alpha virt. eigenvalues -- 0.89200 0.91797 0.94096 0.97868 0.99361 Alpha virt. eigenvalues -- 1.02563 1.03098 1.03697 1.08055 1.10745 Alpha virt. eigenvalues -- 1.16748 1.20105 1.24869 1.25202 1.28814 Alpha virt. eigenvalues -- 1.30240 1.31981 1.32913 1.34658 1.35672 Alpha virt. eigenvalues -- 1.36420 1.39121 1.45557 1.47996 1.53190 Alpha virt. eigenvalues -- 1.54677 1.59339 1.61036 1.63914 1.65166 Alpha virt. eigenvalues -- 1.66422 1.68629 1.69950 1.74912 1.75907 Alpha virt. eigenvalues -- 1.79093 1.81927 1.82898 1.84529 1.84932 Alpha virt. eigenvalues -- 1.86580 1.90947 1.94625 1.96551 1.99339 Alpha virt. eigenvalues -- 2.00616 2.01351 2.04705 2.10035 2.14667 Alpha virt. eigenvalues -- 2.16188 2.17410 2.20509 2.24829 2.29883 Alpha virt. eigenvalues -- 2.32549 2.43236 2.44596 2.45463 2.51171 Alpha virt. eigenvalues -- 2.51562 2.56848 2.57557 2.58879 2.60718 Alpha virt. eigenvalues -- 2.63736 2.70931 2.74010 2.82614 2.91133 Alpha virt. eigenvalues -- 2.91448 3.26739 3.66400 3.92969 3.95404 Alpha virt. eigenvalues -- 3.96927 3.99349 4.13258 4.17268 4.18374 Alpha virt. eigenvalues -- 4.26426 4.31450 4.55669 8.44393 74.03233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.396365 0.199157 -0.030700 -0.016261 0.005938 0.002198 2 C 0.199157 5.545757 0.348120 0.222436 -0.097127 -0.092890 3 H -0.030700 0.348120 0.408583 -0.011959 0.001836 0.002840 4 C -0.016261 0.222436 -0.011959 4.313254 0.575343 0.310343 5 O 0.005938 -0.097127 0.001836 0.575343 7.964756 -0.073408 6 O 0.002198 -0.092890 0.002840 0.310343 -0.073408 8.148583 7 H -0.000218 0.009155 -0.000234 -0.007554 0.003731 0.231931 8 Br 0.127470 0.151831 -0.015629 -0.028052 0.002411 0.000478 9 C 0.287281 -0.042681 0.003788 0.001883 0.000521 0.000005 10 C -0.063762 -0.001055 0.000954 -0.000042 -0.000002 0.000000 11 C 0.007744 -0.000131 -0.000030 0.000001 0.000000 0.000000 12 C 0.000368 0.000027 -0.000004 0.000000 0.000000 0.000000 13 C 0.005866 -0.000085 -0.000035 0.000001 0.000000 0.000000 14 C -0.063044 -0.003026 0.000506 0.000141 0.000002 -0.000007 15 H -0.006199 0.000782 0.000170 0.000044 0.000004 0.000001 16 H -0.000199 -0.000001 0.000001 0.000000 0.000000 0.000000 17 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000180 0.000001 0.000000 0.000000 0.000000 0.000000 19 H -0.014287 0.000413 0.000058 -0.000008 0.000001 0.000000 20 H 0.351489 -0.058175 0.002259 0.002542 0.008807 0.000221 7 8 9 10 11 12 1 C -0.000218 0.127470 0.287281 -0.063762 0.007744 0.000368 2 C 0.009155 0.151831 -0.042681 -0.001055 -0.000131 0.000027 3 H -0.000234 -0.015629 0.003788 0.000954 -0.000030 -0.000004 4 C -0.007554 -0.028052 0.001883 -0.000042 0.000001 0.000000 5 O 0.003731 0.002411 0.000521 -0.000002 0.000000 0.000000 6 O 0.231931 0.000478 0.000005 0.000000 0.000000 0.000000 7 H 0.301930 -0.000177 -0.000001 0.000000 0.000000 0.000000 8 Br -0.000177 34.526286 -0.026418 -0.005218 0.000347 -0.000018 9 C -0.000001 -0.026418 4.792547 0.545155 -0.018445 -0.033862 10 C 0.000000 -0.005218 0.545155 4.927982 0.522827 -0.039032 11 C 0.000000 0.000347 -0.018445 0.522827 4.838861 0.549397 12 C 0.000000 -0.000018 -0.033862 -0.039032 0.549397 4.819571 13 C 0.000000 -0.000052 -0.018924 -0.045114 -0.022470 0.547153 14 C 0.000001 0.002568 0.504646 -0.028448 -0.046307 -0.039295 15 H -0.000001 -0.000002 -0.059001 0.003929 0.000310 0.004399 16 H 0.000000 0.000001 0.003723 0.000980 0.003960 -0.035050 17 H 0.000000 0.000000 0.000663 0.004609 -0.038018 0.364709 18 H 0.000000 -0.000004 0.003630 -0.036004 0.362236 -0.035339 19 H 0.000000 0.005944 -0.052141 0.362959 -0.032597 0.004456 20 H -0.000013 -0.012846 -0.010162 0.000583 -0.000071 0.000031 13 14 15 16 17 18 1 C 0.005866 -0.063044 -0.006199 -0.000199 0.000005 -0.000180 2 C -0.000085 -0.003026 0.000782 -0.000001 0.000000 0.000001 3 H -0.000035 0.000506 0.000170 0.000001 0.000000 0.000000 4 C 0.000001 0.000141 0.000044 0.000000 0.000000 0.000000 5 O 0.000000 0.000002 0.000004 0.000000 0.000000 0.000000 6 O 0.000000 -0.000007 0.000001 0.000000 0.000000 0.000000 7 H 0.000000 0.000001 -0.000001 0.000000 0.000000 0.000000 8 Br -0.000052 0.002568 -0.000002 0.000001 0.000000 -0.000004 9 C -0.018924 0.504646 -0.059001 0.003723 0.000663 0.003630 10 C -0.045114 -0.028448 0.003929 0.000980 0.004609 -0.036004 11 C -0.022470 -0.046307 0.000310 0.003960 -0.038018 0.362236 12 C 0.547153 -0.039295 0.004399 -0.035050 0.364709 -0.035339 13 C 4.814282 0.541085 -0.027991 0.363206 -0.038040 0.004006 14 C 0.541085 4.952352 0.364438 -0.037965 0.004739 0.000914 15 H -0.027991 0.364438 0.557043 -0.004932 -0.000154 0.000015 16 H 0.363206 -0.037965 -0.004932 0.525419 -0.004592 -0.000148 17 H -0.038040 0.004739 -0.000154 -0.004592 0.525533 -0.004778 18 H 0.004006 0.000914 0.000015 -0.000148 -0.004778 0.526672 19 H 0.000301 0.004510 -0.000137 0.000014 -0.000150 -0.004791 20 H -0.000046 -0.002233 0.000993 0.000000 0.000000 0.000001 19 20 1 C -0.014287 0.351489 2 C 0.000413 -0.058175 3 H 0.000058 0.002259 4 C -0.000008 0.002542 5 O 0.000001 0.008807 6 O 0.000000 0.000221 7 H 0.000000 -0.000013 8 Br 0.005944 -0.012846 9 C -0.052141 -0.010162 10 C 0.362959 0.000583 11 C -0.032597 -0.000071 12 C 0.004456 0.000031 13 C 0.000301 -0.000046 14 C 0.004510 -0.002233 15 H -0.000137 0.000993 16 H 0.000014 0.000000 17 H -0.000150 0.000000 18 H -0.004791 0.000001 19 H 0.562515 0.000155 20 H 0.000155 0.418255 Mulliken charges: 1 1 C -0.189031 2 C -0.182508 3 H 0.289477 4 C 0.637888 5 O -0.392815 6 O -0.530297 7 H 0.461450 8 Br 0.271081 9 C 0.117793 10 C -0.151302 11 C -0.127614 12 C -0.107512 13 C -0.123142 14 C -0.155576 15 H 0.166289 16 H 0.185583 17 H 0.185474 18 H 0.183769 19 H 0.162787 20 H 0.298207 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109177 2 C 0.106969 4 C 0.637888 5 O -0.392815 6 O -0.068847 8 Br 0.271081 9 C 0.117793 10 C 0.011484 11 C 0.056154 12 C 0.077962 13 C 0.062441 14 C 0.010713 Electronic spatial extent (au): = 3068.2068 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4550 Y= 1.1819 Z= -1.3151 Tot= 1.8258 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.5458 YY= -58.5504 ZZ= -79.7578 XY= 3.8560 XZ= -4.4353 YZ= -0.3634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.4055 YY= 2.4009 ZZ= -18.8065 XY= 3.8560 XZ= -4.4353 YZ= -0.3634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2751 YYY= -25.2788 ZZZ= -2.1158 XYY= 37.5175 XXY= 28.3395 XXZ= -31.1693 XZZ= 23.9210 YZZ= -14.6702 YYZ= -2.0455 XYZ= -10.2268 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2050.0152 YYYY= -664.2742 ZZZZ= -185.5294 XXXY= 90.0458 XXXZ= -31.8592 YYYX= 16.9250 YYYZ= -2.5151 ZZZX= -5.7949 ZZZY= -3.1497 XXYY= -393.6996 XXZZ= -531.2533 YYZZ= -170.9509 XXYZ= -23.0616 YYXZ= -17.6542 ZZXY= -10.8444 N-N= 9.501519088180D+02 E-N=-9.171903460360D+03 KE= 3.049226227776D+03 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001721178 -0.000400710 -0.001997193 2 6 -0.000434354 -0.000306405 0.003028005 3 1 -0.000927476 0.000896054 -0.001291378 4 6 0.002547060 -0.002072423 0.000302660 5 8 -0.000753123 0.000407894 -0.001896959 6 8 0.000045128 -0.000093174 0.000391358 7 1 -0.000280498 0.000442687 0.000697392 8 35 0.000031720 0.001631231 0.000081800 9 6 -0.001722487 -0.000177137 0.001270669 10 6 -0.000349043 -0.003408965 0.000485167 11 6 0.001876066 -0.002952143 -0.001223955 12 6 0.002765087 0.000602746 -0.001860282 13 6 0.000914659 0.002992711 -0.000326981 14 6 -0.001906661 0.002301210 0.000909146 15 1 0.000389657 -0.000629195 -0.000396792 16 1 -0.000280276 -0.000876269 0.000191122 17 1 -0.000812219 -0.000138176 0.000485416 18 1 -0.000524819 0.000774937 0.000354221 19 1 0.000361953 0.000850539 -0.000454849 20 1 0.000780801 0.000154587 0.001251433 ------------------------------------------------------------------- Cartesian Forces: Max 0.003408965 RMS 0.001334850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003340885 RMS 0.000859072 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00334 0.00962 0.01009 0.01670 0.02078 Eigenvalues --- 0.02116 0.02174 0.02178 0.02182 0.02185 Eigenvalues --- 0.02191 0.02192 0.02611 0.02996 0.03076 Eigenvalues --- 0.04584 0.07408 0.11678 0.14981 0.15421 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19272 0.20400 0.21636 0.22000 Eigenvalues --- 0.22000 0.23478 0.24978 0.24994 0.25000 Eigenvalues --- 0.29182 0.34309 0.34382 0.34845 0.35013 Eigenvalues --- 0.35160 0.35172 0.35178 0.35179 0.35217 Eigenvalues --- 0.41741 0.42455 0.45642 0.46565 0.46858 Eigenvalues --- 0.47041 0.51564 0.59386 1.03950 RFO step: Lambda=-5.93929073D-04 EMin= 3.34307513D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04394400 RMS(Int)= 0.00191915 Iteration 2 RMS(Cart)= 0.00215934 RMS(Int)= 0.00004063 Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00004036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76852 0.00158 0.00000 0.00492 0.00492 2.77344 R2 3.99936 -0.00070 0.00000 -0.00837 -0.00838 3.99098 R3 2.79990 0.00084 0.00000 0.00244 0.00244 2.80234 R4 2.06811 -0.00117 0.00000 -0.00341 -0.00341 2.06470 R5 2.05928 -0.00143 0.00000 -0.00411 -0.00411 2.05517 R6 2.89625 -0.00198 0.00000 -0.00677 -0.00677 2.88948 R7 3.86127 -0.00102 0.00000 -0.00747 -0.00746 3.85380 R8 2.27097 0.00138 0.00000 0.00132 0.00132 2.27230 R9 2.51429 0.00100 0.00000 0.00168 0.00168 2.51597 R10 1.85020 0.00072 0.00000 0.00140 0.00140 1.85159 R11 2.63580 0.00334 0.00000 0.00721 0.00721 2.64302 R12 2.65638 0.00208 0.00000 0.00463 0.00463 2.66101 R13 2.63048 0.00233 0.00000 0.00500 0.00500 2.63548 R14 2.05324 -0.00098 0.00000 -0.00279 -0.00279 2.05046 R15 2.63125 0.00242 0.00000 0.00518 0.00518 2.63643 R16 2.05386 -0.00100 0.00000 -0.00285 -0.00285 2.05101 R17 2.63413 0.00247 0.00000 0.00526 0.00526 2.63939 R18 2.05387 -0.00095 0.00000 -0.00270 -0.00270 2.05117 R19 2.62915 0.00227 0.00000 0.00475 0.00475 2.63390 R20 2.05396 -0.00094 0.00000 -0.00265 -0.00265 2.05131 R21 2.05654 -0.00083 0.00000 -0.00237 -0.00237 2.05417 A1 2.14566 0.00019 0.00000 0.00094 0.00095 2.14661 A2 2.00008 -0.00079 0.00000 -0.00593 -0.00593 1.99414 A3 2.03288 0.00015 0.00000 -0.00269 -0.00269 2.03019 A4 1.79179 -0.00029 0.00000 0.00165 0.00165 1.79345 A5 2.07740 0.00065 0.00000 0.00475 0.00475 2.08215 A6 2.07258 -0.00015 0.00000 -0.00243 -0.00243 2.07014 A7 2.06830 -0.00058 0.00000 -0.00302 -0.00303 2.06528 A8 2.05707 0.00077 0.00000 0.00512 0.00512 2.06219 A9 1.88267 0.00031 0.00000 0.00578 0.00578 1.88845 A10 1.93146 -0.00051 0.00000 -0.00565 -0.00565 1.92581 A11 2.14781 -0.00179 0.00000 -0.00741 -0.00762 2.14020 A12 1.89814 0.00113 0.00000 0.00423 0.00403 1.90216 A13 2.23694 0.00066 0.00000 0.00232 0.00211 2.23905 A14 1.90006 0.00090 0.00000 0.00559 0.00559 1.90565 A15 2.17854 0.00047 0.00000 0.00191 0.00191 2.18044 A16 2.00126 -0.00024 0.00000 -0.00094 -0.00094 2.00032 A17 2.10265 -0.00023 0.00000 -0.00087 -0.00087 2.10178 A18 2.08640 0.00014 0.00000 0.00078 0.00078 2.08718 A19 2.09950 0.00019 0.00000 0.00121 0.00121 2.10070 A20 2.09728 -0.00033 0.00000 -0.00199 -0.00199 2.09529 A21 2.09992 -0.00018 0.00000 -0.00070 -0.00070 2.09922 A22 2.08359 0.00011 0.00000 0.00049 0.00049 2.08408 A23 2.09968 0.00007 0.00000 0.00020 0.00020 2.09988 A24 2.09553 0.00002 0.00000 0.00001 0.00001 2.09554 A25 2.09420 0.00003 0.00000 0.00026 0.00026 2.09446 A26 2.09345 -0.00005 0.00000 -0.00027 -0.00027 2.09318 A27 2.10013 0.00020 0.00000 0.00070 0.00070 2.10083 A28 2.10157 -0.00006 0.00000 -0.00010 -0.00010 2.10148 A29 2.08148 -0.00014 0.00000 -0.00060 -0.00060 2.08088 A30 2.08169 0.00005 0.00000 0.00005 0.00004 2.08174 A31 2.11194 -0.00001 0.00000 0.00006 0.00006 2.11200 A32 2.08954 -0.00004 0.00000 -0.00009 -0.00009 2.08945 D1 -0.11269 0.00036 0.00000 0.01040 0.01040 -0.10229 D2 2.58835 0.00065 0.00000 0.01087 0.01087 2.59922 D3 -2.88444 0.00011 0.00000 0.01022 0.01022 -2.87423 D4 -0.18340 0.00040 0.00000 0.01069 0.01069 -0.17272 D5 1.70022 -0.00029 0.00000 -0.01817 -0.01817 1.68205 D6 -1.48270 -0.00025 0.00000 -0.01549 -0.01548 -1.49819 D7 0.33417 0.00002 0.00000 -0.01575 -0.01575 0.31842 D8 -2.84876 0.00006 0.00000 -0.01306 -0.01306 -2.86182 D9 -1.82671 -0.00032 0.00000 -0.02015 -0.02015 -1.84687 D10 1.27354 -0.00028 0.00000 -0.01746 -0.01746 1.25608 D11 0.55281 -0.00088 0.00000 -0.13720 -0.13715 0.41566 D12 -2.56481 -0.00053 0.00000 -0.10203 -0.10206 -2.66687 D13 -3.02541 -0.00082 0.00000 -0.13862 -0.13858 3.11919 D14 0.14015 -0.00048 0.00000 -0.10345 -0.10349 0.03666 D15 -0.84773 -0.00021 0.00000 -0.13141 -0.13138 -0.97911 D16 2.31783 0.00014 0.00000 -0.09624 -0.09629 2.22154 D17 3.10246 -0.00020 0.00000 -0.01842 -0.01851 3.08395 D18 -0.01358 0.00022 0.00000 0.01923 0.01932 0.00574 D19 3.10675 0.00013 0.00000 0.00649 0.00649 3.11325 D20 -0.03316 0.00016 0.00000 0.00795 0.00795 -0.02521 D21 0.00875 0.00008 0.00000 0.00365 0.00365 0.01240 D22 -3.13117 0.00012 0.00000 0.00511 0.00511 -3.12606 D23 -3.11224 -0.00016 0.00000 -0.00711 -0.00710 -3.11934 D24 0.02481 -0.00010 0.00000 -0.00481 -0.00481 0.02000 D25 -0.01002 -0.00010 0.00000 -0.00448 -0.00448 -0.01449 D26 3.12703 -0.00005 0.00000 -0.00218 -0.00218 3.12485 D27 -0.00312 -0.00003 0.00000 -0.00118 -0.00118 -0.00431 D28 3.13936 0.00002 0.00000 0.00092 0.00092 3.14028 D29 3.13679 -0.00006 0.00000 -0.00264 -0.00263 3.13416 D30 -0.00391 -0.00001 0.00000 -0.00053 -0.00053 -0.00444 D31 -0.00117 -0.00001 0.00000 -0.00043 -0.00043 -0.00160 D32 -3.14064 0.00004 0.00000 0.00162 0.00162 -3.13902 D33 3.13952 -0.00006 0.00000 -0.00255 -0.00255 3.13697 D34 0.00005 -0.00001 0.00000 -0.00050 -0.00050 -0.00045 D35 -0.00015 -0.00001 0.00000 -0.00042 -0.00042 -0.00057 D36 3.14156 0.00001 0.00000 0.00055 0.00056 -3.14107 D37 3.13933 -0.00005 0.00000 -0.00247 -0.00247 3.13686 D38 -0.00215 -0.00003 0.00000 -0.00150 -0.00150 -0.00364 D39 0.00568 0.00006 0.00000 0.00285 0.00286 0.00853 D40 -3.13143 0.00001 0.00000 0.00058 0.00059 -3.13084 D41 -3.13603 0.00004 0.00000 0.00189 0.00189 -3.13414 D42 0.01005 -0.00001 0.00000 -0.00038 -0.00038 0.00967 Item Value Threshold Converged? Maximum Force 0.003341 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.222947 0.001800 NO RMS Displacement 0.043965 0.001200 NO Predicted change in Energy=-3.234084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000861 0.011069 0.002473 2 6 0 0.003041 0.014401 1.470105 3 1 0 0.959159 0.021631 1.988323 4 6 0 -1.216285 0.581691 2.197711 5 8 0 -2.306252 0.634082 1.692627 6 8 0 -0.835035 1.043465 3.386839 7 1 0 -1.603581 1.455221 3.833877 8 35 0 -0.367856 -1.890769 0.844255 9 6 0 1.233471 0.144073 -0.808597 10 6 0 1.954388 -0.924713 -1.350929 11 6 0 3.084722 -0.669585 -2.126988 12 6 0 3.492137 0.643144 -2.366078 13 6 0 2.767018 1.709553 -1.829645 14 6 0 1.633621 1.471660 -1.054083 15 1 0 1.071455 2.309772 -0.650164 16 1 0 3.078773 2.733109 -2.012573 17 1 0 4.371172 0.836692 -2.972704 18 1 0 3.642714 -1.501182 -2.545408 19 1 0 1.636817 -1.946892 -1.173031 20 1 0 -0.964444 0.267130 -0.444401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467641 0.000000 3 H 2.205754 1.087549 0.000000 4 C 2.573312 1.529047 2.256118 0.000000 5 O 2.925678 2.401323 3.335481 1.202448 0.000000 6 O 3.635330 2.331354 2.493816 1.331395 2.280883 7 H 4.397038 3.200721 3.468268 1.894754 2.398534 8 Br 2.111935 2.039345 2.593672 2.943592 3.294235 9 C 1.482936 2.592924 2.813006 3.902653 4.361865 10 C 2.555461 3.556392 3.610631 4.991520 5.463161 11 C 3.810343 4.785778 4.683117 6.226345 6.734359 12 C 4.267387 5.223544 5.075734 6.557529 7.077746 13 C 3.728627 4.626171 4.549101 5.775671 6.269060 14 C 2.433345 3.339749 3.437110 4.414542 4.875300 15 H 2.619128 3.302389 3.494255 4.041091 4.439089 16 H 4.577560 5.383358 5.277504 6.387692 6.865341 17 H 5.352383 6.284527 6.076015 7.616948 8.148273 18 H 4.696194 5.627482 5.484081 7.102493 7.609894 19 H 2.810233 3.674515 3.785296 5.088794 5.515543 20 H 1.092591 2.159915 3.111055 2.672663 2.549900 6 7 8 9 10 6 O 0.000000 7 H 0.979821 0.000000 8 Br 3.910591 4.654085 0.000000 9 C 4.763329 5.596475 3.071929 0.000000 10 C 5.839610 6.723499 3.338400 1.398624 0.000000 11 C 6.978633 7.875715 4.715916 2.413985 1.394637 12 C 7.209766 8.066304 5.623744 2.788618 2.419375 13 C 6.374180 7.158373 5.471700 2.417651 2.798017 14 C 5.098961 5.862755 4.349199 1.408145 2.435901 15 H 4.640650 5.290813 4.685024 2.177522 3.425279 16 H 6.879421 7.598579 6.435912 3.399677 3.883514 17 H 8.221383 9.077984 6.668329 3.874048 3.401992 18 H 7.856017 8.772639 5.265573 3.395265 2.146984 19 H 5.987044 6.866126 2.844522 2.160471 1.085057 20 H 3.911246 4.485947 2.583231 2.231280 3.280528 11 12 13 14 15 11 C 0.000000 12 C 1.395138 0.000000 13 C 2.418604 1.396706 0.000000 14 C 2.800312 2.421126 1.393800 0.000000 15 H 3.887264 3.403191 2.150901 1.087020 0.000000 16 H 3.404622 2.159581 1.085504 2.144392 2.462660 17 H 2.153848 1.085430 2.154479 3.402716 4.295613 18 H 1.085349 2.157073 3.404112 3.885652 4.972594 19 H 2.153595 3.402037 3.883052 3.420623 4.325762 20 H 4.483779 4.867787 4.233592 2.927892 2.891299 16 17 18 19 20 16 H 0.000000 17 H 2.487678 0.000000 18 H 4.304783 2.485737 0.000000 19 H 4.968549 4.296960 2.470971 0.000000 20 H 4.988769 5.931738 5.363493 3.492758 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096371 0.224426 0.553104 2 6 0 1.119995 0.502389 -0.461243 3 1 0 0.809802 0.611393 -1.497902 4 6 0 2.412282 1.189548 -0.018760 5 8 0 2.817987 1.140879 1.112132 6 8 0 2.916492 1.867665 -1.047615 7 1 0 3.715904 2.351851 -0.753413 8 35 0 1.189681 -1.488130 -0.023172 9 6 0 -1.355622 0.209634 0.252108 10 6 0 -2.103076 -0.938044 -0.031259 11 6 0 -3.473328 -0.826854 -0.265903 12 6 0 -4.097023 0.420013 -0.213567 13 6 0 -3.350435 1.564230 0.076536 14 6 0 -1.980612 1.469861 0.316029 15 1 0 -1.411643 2.365856 0.550723 16 1 0 -3.830139 2.537055 0.119141 17 1 0 -5.164178 0.501129 -0.394560 18 1 0 -4.050355 -1.719183 -0.486746 19 1 0 -1.622983 -1.910488 -0.066071 20 1 0 0.427598 0.387370 1.581449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1890048 0.4239914 0.3345192 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 950.2531642713 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.78D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009438 0.002285 0.001102 Ang= 1.12 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. 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) = -3069.61824421 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397854 -0.000048472 -0.000463397 2 6 -0.000172625 -0.001244188 0.000619318 3 1 0.000152663 0.000413182 -0.000066559 4 6 0.002712790 0.003521169 -0.000907715 5 8 -0.001167602 -0.001071194 -0.000133809 6 8 -0.000964948 -0.001129602 0.000466938 7 1 0.000037321 -0.000251975 0.000022880 8 35 0.000024756 -0.000572246 -0.000083449 9 6 -0.000075086 -0.000265828 -0.000144364 10 6 0.000444814 0.000232998 0.000492949 11 6 -0.000202040 0.000119118 0.000142410 12 6 -0.000163049 0.000035579 0.000134683 13 6 0.000013675 -0.000251515 0.000080051 14 6 -0.000105406 -0.000135114 -0.000389415 15 1 -0.000035971 -0.000043449 -0.000085050 16 1 0.000001817 -0.000009749 -0.000004585 17 1 -0.000006511 0.000015161 0.000009330 18 1 -0.000049359 0.000001881 -0.000006688 19 1 -0.000027212 -0.000009793 -0.000115436 20 1 -0.000020171 0.000694035 0.000431907 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521169 RMS 0.000708659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179108 RMS 0.000360254 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.58D-04 DEPred=-3.23D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D-01 8.9783D-01 Trust test= 1.11D+00 RLast= 2.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00135 0.00963 0.01667 0.01982 0.02092 Eigenvalues --- 0.02136 0.02175 0.02178 0.02184 0.02189 Eigenvalues --- 0.02192 0.02217 0.02635 0.02954 0.03079 Eigenvalues --- 0.04631 0.07428 0.11895 0.14890 0.15308 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16039 0.19347 0.20357 0.21564 0.22000 Eigenvalues --- 0.22017 0.23478 0.24280 0.24980 0.25171 Eigenvalues --- 0.29107 0.34313 0.34458 0.34908 0.35018 Eigenvalues --- 0.35158 0.35174 0.35178 0.35210 0.35602 Eigenvalues --- 0.41785 0.42475 0.45772 0.46819 0.46868 Eigenvalues --- 0.49803 0.51742 0.59660 1.03659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.90186637D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25833 -0.25833 Iteration 1 RMS(Cart)= 0.10129185 RMS(Int)= 0.03407803 Iteration 2 RMS(Cart)= 0.05710819 RMS(Int)= 0.00288396 Iteration 3 RMS(Cart)= 0.00424490 RMS(Int)= 0.00060003 Iteration 4 RMS(Cart)= 0.00001098 RMS(Int)= 0.00060000 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77344 -0.00006 0.00127 0.00787 0.00916 2.78260 R2 3.99098 0.00019 -0.00217 -0.01190 -0.01412 3.97686 R3 2.80234 -0.00026 0.00063 0.00299 0.00362 2.80596 R4 2.06470 0.00000 -0.00088 -0.00549 -0.00637 2.05832 R5 2.05517 0.00011 -0.00106 -0.00624 -0.00730 2.04787 R6 2.88948 -0.00037 -0.00175 -0.01250 -0.01425 2.87523 R7 3.85380 0.00035 -0.00193 -0.00833 -0.01022 3.84359 R8 2.27230 0.00107 0.00034 0.00343 0.00377 2.27606 R9 2.51597 -0.00031 0.00043 0.00205 0.00249 2.51846 R10 1.85159 -0.00013 0.00036 0.00194 0.00230 1.85390 R11 2.64302 -0.00027 0.00186 0.01090 0.01276 2.65578 R12 2.66101 -0.00023 0.00120 0.00683 0.00802 2.66903 R13 2.63548 -0.00030 0.00129 0.00725 0.00855 2.64403 R14 2.05046 0.00000 -0.00072 -0.00451 -0.00523 2.04523 R15 2.63643 -0.00016 0.00134 0.00792 0.00926 2.64569 R16 2.05101 -0.00003 -0.00073 -0.00469 -0.00542 2.04559 R17 2.63939 -0.00030 0.00136 0.00767 0.00902 2.64841 R18 2.05117 -0.00001 -0.00070 -0.00439 -0.00509 2.04608 R19 2.63390 -0.00024 0.00123 0.00704 0.00826 2.64216 R20 2.05131 0.00000 -0.00069 -0.00430 -0.00498 2.04632 R21 2.05417 -0.00004 -0.00061 -0.00399 -0.00460 2.04957 A1 2.14661 -0.00012 0.00024 0.00005 0.00031 2.14691 A2 1.99414 -0.00030 -0.00153 -0.01372 -0.01525 1.97889 A3 2.03019 -0.00033 -0.00069 -0.00579 -0.00652 2.02367 A4 1.79345 0.00019 0.00043 0.00735 0.00779 1.80123 A5 2.08215 0.00038 0.00123 0.01080 0.01200 2.09414 A6 2.07014 0.00049 -0.00063 -0.00206 -0.00269 2.06745 A7 2.06528 -0.00097 -0.00078 -0.01101 -0.01181 2.05347 A8 2.06219 0.00041 0.00132 0.01086 0.01217 2.07436 A9 1.88845 -0.00009 0.00149 0.01156 0.01306 1.90150 A10 1.92581 0.00009 -0.00146 -0.00882 -0.01037 1.91543 A11 2.14020 -0.00069 -0.00197 -0.01252 -0.01775 2.12245 A12 1.90216 0.00114 0.00104 0.01579 0.01354 1.91570 A13 2.23905 -0.00035 0.00054 0.00558 0.00277 2.24183 A14 1.90565 -0.00003 0.00145 0.00879 0.01023 1.91589 A15 2.18044 0.00013 0.00049 0.00377 0.00426 2.18470 A16 2.00032 -0.00012 -0.00024 -0.00207 -0.00233 1.99799 A17 2.10178 -0.00001 -0.00023 -0.00143 -0.00167 2.10011 A18 2.08718 -0.00002 0.00020 0.00112 0.00132 2.08851 A19 2.10070 0.00006 0.00031 0.00240 0.00271 2.10341 A20 2.09529 -0.00004 -0.00051 -0.00354 -0.00406 2.09124 A21 2.09922 0.00004 -0.00018 -0.00092 -0.00110 2.09813 A22 2.08408 -0.00004 0.00013 0.00051 0.00064 2.08472 A23 2.09988 0.00000 0.00005 0.00039 0.00044 2.10032 A24 2.09554 -0.00002 0.00000 -0.00011 -0.00011 2.09543 A25 2.09446 0.00004 0.00007 0.00067 0.00073 2.09520 A26 2.09318 -0.00001 -0.00007 -0.00058 -0.00065 2.09253 A27 2.10083 -0.00002 0.00018 0.00103 0.00121 2.10204 A28 2.10148 0.00001 -0.00003 -0.00013 -0.00015 2.10132 A29 2.08088 0.00001 -0.00015 -0.00091 -0.00106 2.07982 A30 2.08174 0.00003 0.00001 0.00020 0.00020 2.08194 A31 2.11200 -0.00003 0.00001 -0.00011 -0.00009 2.11191 A32 2.08945 0.00000 -0.00002 -0.00008 -0.00011 2.08934 D1 -0.10229 0.00011 0.00269 0.01964 0.02235 -0.07994 D2 2.59922 0.00003 0.00281 0.01704 0.01987 2.61910 D3 -2.87423 0.00016 0.00264 0.02598 0.02857 -2.84565 D4 -0.17272 0.00008 0.00276 0.02338 0.02610 -0.14662 D5 1.68205 -0.00031 -0.00469 -0.06745 -0.07213 1.60992 D6 -1.49819 -0.00027 -0.00400 -0.05944 -0.06342 -1.56160 D7 0.31842 -0.00019 -0.00407 -0.06336 -0.06742 0.25100 D8 -2.86182 -0.00014 -0.00337 -0.05535 -0.05870 -2.92052 D9 -1.84687 -0.00051 -0.00521 -0.07911 -0.08436 -1.93123 D10 1.25608 -0.00047 -0.00451 -0.07111 -0.07565 1.18043 D11 0.41566 0.00046 -0.03543 -0.21273 -0.24842 0.16724 D12 -2.66687 -0.00112 -0.02636 -0.36062 -0.38660 -3.05347 D13 3.11919 0.00041 -0.03580 -0.21857 -0.25470 2.86449 D14 0.03666 -0.00118 -0.02673 -0.36646 -0.39289 -0.35623 D15 -0.97911 0.00071 -0.03394 -0.20136 -0.23567 -1.21478 D16 2.22154 -0.00087 -0.02487 -0.34925 -0.37385 1.84769 D17 3.08395 0.00105 -0.00478 0.08935 0.08520 -3.11403 D18 0.00574 -0.00064 0.00499 -0.06859 -0.06423 -0.05850 D19 3.11325 0.00005 0.00168 0.01413 0.01582 3.12906 D20 -0.02521 0.00010 0.00205 0.01946 0.02153 -0.00368 D21 0.01240 0.00000 0.00094 0.00569 0.00663 0.01903 D22 -3.12606 0.00005 0.00132 0.01102 0.01235 -3.11371 D23 -3.11934 -0.00008 -0.00184 -0.01673 -0.01854 -3.13788 D24 0.02000 -0.00008 -0.00124 -0.01301 -0.01423 0.00577 D25 -0.01449 -0.00004 -0.00116 -0.00899 -0.01014 -0.02463 D26 3.12485 -0.00003 -0.00056 -0.00527 -0.00584 3.11902 D27 -0.00431 0.00003 -0.00031 0.00008 -0.00023 -0.00454 D28 3.14028 0.00003 0.00024 0.00350 0.00373 -3.13917 D29 3.13416 -0.00002 -0.00068 -0.00523 -0.00589 3.12826 D30 -0.00444 -0.00002 -0.00014 -0.00181 -0.00193 -0.00637 D31 -0.00160 -0.00003 -0.00011 -0.00250 -0.00261 -0.00421 D32 -3.13902 -0.00001 0.00042 0.00192 0.00234 -3.13668 D33 3.13697 -0.00003 -0.00066 -0.00595 -0.00661 3.13037 D34 -0.00045 -0.00001 -0.00013 -0.00153 -0.00165 -0.00211 D35 -0.00057 0.00000 -0.00011 -0.00089 -0.00099 -0.00156 D36 -3.14107 0.00002 0.00014 0.00213 0.00228 -3.13879 D37 3.13686 -0.00002 -0.00064 -0.00530 -0.00593 3.13092 D38 -0.00364 0.00000 -0.00039 -0.00228 -0.00266 -0.00630 D39 0.00853 0.00004 0.00074 0.00658 0.00733 0.01586 D40 -3.13084 0.00003 0.00015 0.00291 0.00308 -3.12777 D41 -3.13414 0.00001 0.00049 0.00360 0.00409 -3.13005 D42 0.00967 0.00001 -0.00010 -0.00007 -0.00016 0.00951 Item Value Threshold Converged? Maximum Force 0.001179 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.748800 0.001800 NO RMS Displacement 0.151439 0.001200 NO Predicted change in Energy=-5.845784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005441 0.077581 0.010671 2 6 0 0.027394 0.092799 1.482915 3 1 0 0.987732 0.102099 1.984948 4 6 0 -1.182267 0.672143 2.201286 5 8 0 -2.195000 0.947918 1.610523 6 8 0 -0.952148 0.708946 3.513462 7 1 0 -1.741497 1.058973 3.979135 8 35 0 -0.379803 -1.803798 0.871345 9 6 0 1.233998 0.173809 -0.817682 10 6 0 1.975479 -0.919938 -1.296233 11 6 0 3.110839 -0.695894 -2.082623 12 6 0 3.503979 0.610687 -2.396300 13 6 0 2.757554 1.700124 -1.927127 14 6 0 1.616578 1.493169 -1.145957 15 1 0 1.040405 2.344398 -0.799894 16 1 0 3.055185 2.712894 -2.168607 17 1 0 4.380427 0.780807 -3.008850 18 1 0 3.678067 -1.540960 -2.451243 19 1 0 1.670265 -1.932892 -1.067940 20 1 0 -0.958456 0.360687 -0.410221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472487 0.000000 3 H 2.205283 1.083685 0.000000 4 C 2.561825 1.521505 2.254030 0.000000 5 O 2.856388 2.384649 3.314421 1.204441 0.000000 6 O 3.685804 2.337149 2.543178 1.332710 2.285381 7 H 4.445631 3.208362 3.512987 1.903450 2.414192 8 Br 2.104462 2.033939 2.596673 2.922837 3.378352 9 C 1.484851 2.599077 2.814343 3.898826 4.272406 10 C 2.565949 3.541798 3.575801 4.973803 5.415811 11 C 3.824086 4.779406 4.657199 6.217246 6.670334 12 C 4.279893 5.234802 5.077942 6.565248 6.974720 13 C 3.736554 4.654638 4.581516 5.798511 6.132583 14 C 2.436687 3.376020 3.483259 4.439781 4.735357 15 H 2.620425 3.362604 3.575756 4.091918 4.269439 16 H 4.582037 5.419043 5.323780 6.420017 6.705326 17 H 5.362140 6.292710 6.075282 7.622394 8.037585 18 H 4.708383 5.610185 5.442181 7.082845 7.562101 19 H 2.824366 3.648192 3.731912 5.060729 5.514844 20 H 1.089218 2.151193 3.096991 2.639520 2.440756 6 7 8 9 10 6 O 0.000000 7 H 0.981041 0.000000 8 Br 3.690832 4.439372 0.000000 9 C 4.881026 5.713715 3.060735 0.000000 10 C 5.861521 6.749926 3.320687 1.405378 0.000000 11 C 7.056742 7.960504 4.705099 2.424662 1.399159 12 C 7.402163 8.268141 5.620588 2.799234 2.426782 13 C 6.659155 7.452280 5.472835 2.425227 2.806134 14 C 5.378062 6.142619 4.350292 1.412389 2.444275 15 H 5.024939 5.677184 4.692288 2.179278 3.431706 16 H 7.236051 7.971094 6.437465 3.404213 3.888993 17 H 8.425087 9.294475 6.663024 3.881969 3.407252 18 H 7.879002 8.802334 5.251189 3.403296 2.149074 19 H 5.903016 6.787071 2.824937 2.165906 1.082290 20 H 3.939114 4.513004 2.581133 2.237812 3.321595 11 12 13 14 15 11 C 0.000000 12 C 1.400037 0.000000 13 C 2.426909 1.401480 0.000000 14 C 2.811077 2.429900 1.398171 0.000000 15 H 3.895570 3.409320 2.152753 1.084586 0.000000 16 H 3.410326 2.161605 1.082866 2.145490 2.463433 17 H 2.156478 1.082737 2.156150 3.408327 4.298843 18 H 1.082481 2.159377 3.409789 3.893513 4.977974 19 H 2.152905 3.405414 3.888343 3.427370 4.331719 20 H 4.524649 4.890842 4.231291 2.907684 2.842956 16 17 18 19 20 16 H 0.000000 17 H 2.489023 0.000000 18 H 4.308496 2.488944 0.000000 19 H 4.971197 4.298405 2.469495 0.000000 20 H 4.973340 5.952567 5.411042 3.550109 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085868 0.284127 0.538480 2 6 0 1.111750 0.511565 -0.493050 3 1 0 0.798780 0.567652 -1.529041 4 6 0 2.390531 1.220943 -0.072954 5 8 0 2.642154 1.435398 1.085223 6 8 0 3.155683 1.440997 -1.141708 7 1 0 3.991376 1.875733 -0.867730 8 35 0 1.193739 -1.441951 0.067272 9 6 0 -1.366682 0.226554 0.235883 10 6 0 -2.087164 -0.944389 -0.055468 11 6 0 -3.460857 -0.866969 -0.309670 12 6 0 -4.116320 0.369482 -0.268872 13 6 0 -3.398518 1.534938 0.032157 14 6 0 -2.026711 1.473817 0.295394 15 1 0 -1.485295 2.381286 0.539718 16 1 0 -3.900472 2.493779 0.067738 17 1 0 -5.180295 0.425652 -0.461542 18 1 0 -4.012791 -1.771365 -0.531484 19 1 0 -1.589258 -1.905117 -0.076506 20 1 0 0.422993 0.529098 1.544825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2428756 0.4170874 0.3357705 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 951.6566368062 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.93D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999372 0.034860 0.006361 -0.000045 Ang= 4.06 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. 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) = -3069.61786912 A.U. after 16 cycles NFock= 16 Conv=0.70D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003998826 0.001010018 0.003230727 2 6 0.001538938 0.002991761 -0.007449798 3 1 0.002331571 -0.000907293 0.002140259 4 6 -0.005366480 -0.009798678 0.004433125 5 8 0.000729506 0.004859791 0.001186326 6 8 -0.000366068 0.004249258 -0.001427029 7 1 0.000961242 -0.000397000 -0.001569856 8 35 -0.000458011 -0.004259518 0.000738806 9 6 0.002094285 -0.000584197 -0.003226410 10 6 0.002097038 0.006684085 0.000127300 11 6 -0.003837705 0.005643554 0.002226432 12 6 -0.005338831 -0.000874842 0.003656740 13 6 -0.001471783 -0.005848803 0.001402254 14 6 0.002943987 -0.004466805 -0.002743648 15 1 -0.000929226 0.001116077 0.000431528 16 1 0.000519734 0.001625844 -0.000473269 17 1 0.001511238 0.000238200 -0.000961145 18 1 0.000918128 -0.001510560 -0.000632941 19 1 -0.000725384 -0.001596260 0.000573333 20 1 -0.001151006 0.001825368 -0.001662733 ------------------------------------------------------------------- Cartesian Forces: Max 0.009798678 RMS 0.003092300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006265436 RMS 0.001759775 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.75D-04 DEPred=-5.85D-04 R=-6.42D-01 Trust test=-6.42D-01 RLast= 8.21D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62479. Iteration 1 RMS(Cart)= 0.08346874 RMS(Int)= 0.00903437 Iteration 2 RMS(Cart)= 0.01457296 RMS(Int)= 0.00023560 Iteration 3 RMS(Cart)= 0.00029223 RMS(Int)= 0.00013841 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78260 -0.00271 -0.00572 0.00000 -0.00572 2.77687 R2 3.97686 0.00262 0.00882 0.00000 0.00884 3.98569 R3 2.80596 -0.00202 -0.00226 0.00000 -0.00226 2.80370 R4 2.05832 0.00214 0.00398 0.00000 0.00398 2.06231 R5 2.04787 0.00305 0.00456 0.00000 0.00456 2.05243 R6 2.87523 0.00403 0.00890 0.00000 0.00890 2.88413 R7 3.84359 0.00165 0.00638 0.00000 0.00637 3.84996 R8 2.27606 -0.00008 -0.00235 0.00000 -0.00235 2.27371 R9 2.51846 -0.00274 -0.00155 0.00000 -0.00155 2.51690 R10 1.85390 -0.00166 -0.00144 0.00000 -0.00144 1.85246 R11 2.65578 -0.00627 -0.00797 0.00000 -0.00797 2.64781 R12 2.66903 -0.00407 -0.00501 0.00000 -0.00501 2.66402 R13 2.64403 -0.00476 -0.00534 0.00000 -0.00534 2.63869 R14 2.04523 0.00182 0.00327 0.00000 0.00327 2.04850 R15 2.64569 -0.00465 -0.00579 0.00000 -0.00579 2.63990 R16 2.04559 0.00188 0.00339 0.00000 0.00339 2.04898 R17 2.64841 -0.00496 -0.00564 0.00000 -0.00564 2.64278 R18 2.04608 0.00180 0.00318 0.00000 0.00318 2.04926 R19 2.64216 -0.00454 -0.00516 0.00000 -0.00516 2.63700 R20 2.04632 0.00177 0.00311 0.00000 0.00311 2.04944 R21 2.04957 0.00151 0.00287 0.00000 0.00287 2.05244 A1 2.14691 -0.00019 -0.00019 0.00000 -0.00019 2.14672 A2 1.97889 0.00119 0.00953 0.00000 0.00953 1.98842 A3 2.02367 -0.00001 0.00407 0.00000 0.00408 2.02775 A4 1.80123 0.00076 -0.00486 0.00000 -0.00487 1.79637 A5 2.09414 -0.00114 -0.00749 0.00000 -0.00749 2.08666 A6 2.06745 0.00013 0.00168 0.00000 0.00168 2.06913 A7 2.05347 0.00098 0.00738 0.00000 0.00738 2.06085 A8 2.07436 -0.00111 -0.00760 0.00000 -0.00760 2.06676 A9 1.90150 -0.00067 -0.00816 0.00000 -0.00816 1.89334 A10 1.91543 0.00033 0.00648 0.00000 0.00650 1.92194 A11 2.12245 0.00234 0.01109 0.00000 0.01185 2.13430 A12 1.91570 0.00041 -0.00846 0.00000 -0.00770 1.90800 A13 2.24183 -0.00238 -0.00173 0.00000 -0.00097 2.24085 A14 1.91589 -0.00162 -0.00639 0.00000 -0.00639 1.90949 A15 2.18470 -0.00006 -0.00266 0.00000 -0.00266 2.18204 A16 1.99799 -0.00020 0.00145 0.00000 0.00146 1.99945 A17 2.10011 0.00026 0.00104 0.00000 0.00105 2.10115 A18 2.08851 -0.00023 -0.00083 0.00000 -0.00082 2.08768 A19 2.10341 -0.00020 -0.00169 0.00000 -0.00169 2.10172 A20 2.09124 0.00043 0.00253 0.00000 0.00254 2.09377 A21 2.09813 0.00039 0.00068 0.00000 0.00069 2.09881 A22 2.08472 -0.00027 -0.00040 0.00000 -0.00040 2.08432 A23 2.10032 -0.00012 -0.00028 0.00000 -0.00027 2.10004 A24 2.09543 -0.00007 0.00007 0.00000 0.00007 2.09550 A25 2.09520 -0.00002 -0.00046 0.00000 -0.00046 2.09474 A26 2.09253 0.00008 0.00041 0.00000 0.00041 2.09293 A27 2.10204 -0.00038 -0.00075 0.00000 -0.00075 2.10128 A28 2.10132 0.00011 0.00010 0.00000 0.00009 2.10142 A29 2.07982 0.00027 0.00066 0.00000 0.00066 2.08048 A30 2.08194 0.00002 -0.00013 0.00000 -0.00012 2.08181 A31 2.11191 -0.00011 0.00006 0.00000 0.00006 2.11197 A32 2.08934 0.00009 0.00007 0.00000 0.00007 2.08941 D1 -0.07994 -0.00049 -0.01396 0.00000 -0.01397 -0.09391 D2 2.61910 -0.00076 -0.01242 0.00000 -0.01242 2.60667 D3 -2.84565 0.00014 -0.01785 0.00000 -0.01784 -2.86349 D4 -0.14662 -0.00012 -0.01630 0.00000 -0.01630 -0.16291 D5 1.60992 -0.00073 0.04506 0.00000 0.04506 1.65498 D6 -1.56160 -0.00061 0.03962 0.00000 0.03962 -1.52199 D7 0.25100 -0.00091 0.04212 0.00000 0.04212 0.29312 D8 -2.92052 -0.00078 0.03668 0.00000 0.03667 -2.88385 D9 -1.93123 -0.00091 0.05271 0.00000 0.05272 -1.87851 D10 1.18043 -0.00079 0.04727 0.00000 0.04727 1.22770 D11 0.16724 -0.00162 0.15521 0.00000 0.15525 0.32250 D12 -3.05347 0.00284 0.24154 0.00000 0.24147 -2.81200 D13 2.86449 -0.00157 0.15913 0.00000 0.15920 3.02368 D14 -0.35623 0.00289 0.24547 0.00000 0.24541 -0.11082 D15 -1.21478 -0.00316 0.14724 0.00000 0.14731 -1.06747 D16 1.84769 0.00131 0.23358 0.00000 0.23353 2.08122 D17 -3.11403 -0.00267 -0.05323 0.00000 -0.05341 3.11575 D18 -0.05850 0.00247 0.04013 0.00000 0.04030 -0.01819 D19 3.12906 0.00004 -0.00988 0.00000 -0.00988 3.11918 D20 -0.00368 0.00008 -0.01345 0.00000 -0.01346 -0.01714 D21 0.01903 -0.00008 -0.00414 0.00000 -0.00414 0.01489 D22 -3.11371 -0.00004 -0.00772 0.00000 -0.00772 -3.12143 D23 -3.13788 -0.00012 0.01158 0.00000 0.01158 -3.12630 D24 0.00577 -0.00012 0.00889 0.00000 0.00889 0.01466 D25 -0.02463 -0.00001 0.00634 0.00000 0.00634 -0.01830 D26 3.11902 -0.00001 0.00365 0.00000 0.00365 3.12267 D27 -0.00454 0.00012 0.00014 0.00000 0.00014 -0.00439 D28 -3.13917 0.00005 -0.00233 0.00000 -0.00233 -3.14150 D29 3.12826 0.00007 0.00368 0.00000 0.00368 3.13194 D30 -0.00637 0.00001 0.00121 0.00000 0.00120 -0.00517 D31 -0.00421 -0.00007 0.00163 0.00000 0.00163 -0.00258 D32 -3.13668 -0.00008 -0.00146 0.00000 -0.00146 -3.13814 D33 3.13037 0.00000 0.00413 0.00000 0.00413 3.13449 D34 -0.00211 -0.00002 0.00103 0.00000 0.00103 -0.00107 D35 -0.00156 -0.00002 0.00062 0.00000 0.00062 -0.00094 D36 -3.13879 0.00003 -0.00143 0.00000 -0.00143 -3.14021 D37 3.13092 -0.00001 0.00371 0.00000 0.00371 3.13463 D38 -0.00630 0.00004 0.00166 0.00000 0.00166 -0.00464 D39 0.01586 0.00005 -0.00458 0.00000 -0.00458 0.01128 D40 -3.12777 0.00005 -0.00192 0.00000 -0.00193 -3.12969 D41 -3.13005 0.00000 -0.00256 0.00000 -0.00256 -3.13261 D42 0.00951 0.00000 0.00010 0.00000 0.00010 0.00961 Item Value Threshold Converged? Maximum Force 0.006265 0.000450 NO RMS Force 0.001760 0.000300 NO Maximum Displacement 0.472339 0.001800 NO RMS Displacement 0.094557 0.001200 NO Predicted change in Energy=-2.082466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000382 0.035269 0.002872 2 6 0 0.009505 0.044014 1.472275 3 1 0 0.966698 0.053092 1.985414 4 6 0 -1.207367 0.615422 2.194808 5 8 0 -2.272674 0.749833 1.651914 6 8 0 -0.873210 0.919854 3.447640 7 1 0 -1.647536 1.308924 3.905886 8 35 0 -0.372994 -1.858690 0.852559 9 6 0 1.233424 0.154911 -0.813539 10 6 0 1.963316 -0.923622 -1.330519 11 6 0 3.096299 -0.679958 -2.109443 12 6 0 3.497877 0.631046 -2.376923 13 6 0 2.763508 1.706522 -1.867170 14 6 0 1.626491 1.480104 -1.090524 15 1 0 1.058085 2.323528 -0.709501 16 1 0 3.069567 2.726499 -2.072467 17 1 0 4.376545 0.815949 -2.984968 18 1 0 3.658747 -1.516891 -2.507996 19 1 0 1.650773 -1.942707 -1.133338 20 1 0 -0.963263 0.300453 -0.435371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469457 0.000000 3 H 2.205574 1.086099 0.000000 4 C 2.569011 1.526217 2.255353 0.000000 5 O 2.897711 2.395578 3.330195 1.203196 0.000000 6 O 3.662250 2.334170 2.504923 1.331889 2.282989 7 H 4.423952 3.204411 3.478440 1.898020 2.404947 8 Br 2.109138 2.037311 2.594811 2.935820 3.324477 9 C 1.483655 2.595230 2.813476 3.901240 4.327252 10 C 2.559397 3.550964 3.597587 4.984959 5.444168 11 C 3.815511 4.783423 4.673374 6.223032 6.709544 12 C 4.272100 5.227778 5.076503 6.560509 7.038814 13 C 3.731623 4.636848 4.561224 5.784290 6.217905 14 C 2.434602 3.353346 3.454430 4.424005 4.822629 15 H 2.619607 3.325034 3.525025 4.060161 4.375701 16 H 4.579262 5.396749 5.294862 6.399878 6.805716 17 H 5.356067 6.287602 6.075666 7.619079 8.106613 18 H 4.700775 5.621026 5.468337 7.095222 7.591090 19 H 2.815520 3.664701 3.765340 5.078340 5.513695 20 H 1.091326 2.156653 3.105823 2.660194 2.504647 6 7 8 9 10 6 O 0.000000 7 H 0.980279 0.000000 8 Br 3.834705 4.580506 0.000000 9 C 4.814632 5.648419 3.067744 0.000000 10 C 5.854492 6.741101 3.331445 1.401158 0.000000 11 C 7.014098 7.914784 4.711567 2.417991 1.396333 12 C 7.288027 8.149140 5.622454 2.792602 2.422155 13 C 6.487817 7.276233 5.472232 2.420495 2.801065 14 C 5.211267 5.976007 4.349834 1.409737 2.439047 15 H 4.793956 5.445328 4.688174 2.178180 3.427695 16 H 7.020045 7.746049 6.436690 3.401381 3.885572 17 H 8.303563 9.166049 6.666216 3.877021 3.403967 18 H 7.870575 8.790890 5.259762 3.398279 2.147768 19 H 5.962390 6.844393 2.836632 2.162510 1.084018 20 H 3.933133 4.509074 2.582457 2.233747 3.296136 11 12 13 14 15 11 C 0.000000 12 C 1.396976 0.000000 13 C 2.421721 1.398497 0.000000 14 C 2.804354 2.424419 1.395441 0.000000 15 H 3.890383 3.405492 2.151595 1.086107 0.000000 16 H 3.406763 2.160340 1.084514 2.144804 2.462949 17 H 2.154835 1.084420 2.155106 3.404823 4.296827 18 H 1.084273 2.157937 3.406245 3.888608 4.974620 19 H 2.153337 3.403307 3.885043 3.423164 4.328011 20 H 4.499307 4.876544 4.232718 2.920210 2.872948 16 17 18 19 20 16 H 0.000000 17 H 2.488183 0.000000 18 H 4.306179 2.486942 0.000000 19 H 4.969550 4.297505 2.470417 0.000000 20 H 4.982921 5.939675 5.381588 3.514557 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091887 0.244754 0.550317 2 6 0 1.117427 0.506220 -0.469098 3 1 0 0.807082 0.599193 -1.505753 4 6 0 2.405087 1.198894 -0.031523 5 8 0 2.752105 1.242630 1.119714 6 8 0 3.013618 1.712905 -1.098955 7 1 0 3.828711 2.178498 -0.816478 8 35 0 1.189225 -1.473019 0.008496 9 6 0 -1.360167 0.216581 0.247041 10 6 0 -2.098573 -0.938090 -0.044056 11 6 0 -3.469869 -0.837191 -0.287186 12 6 0 -4.104182 0.406405 -0.235633 13 6 0 -3.367338 1.556841 0.063289 14 6 0 -1.996993 1.472557 0.312895 15 1 0 -1.437569 2.371508 0.554888 16 1 0 -3.854407 2.524885 0.106014 17 1 0 -5.169943 0.479967 -0.421933 18 1 0 -4.038265 -1.732738 -0.512066 19 1 0 -1.612784 -1.906622 -0.076444 20 1 0 0.424843 0.434866 1.572075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2074111 0.4209326 0.3350960 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 950.6225162956 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.84D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.011895 0.002494 0.000555 Ang= 1.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999725 -0.023125 -0.003881 0.000566 Ang= -2.69 deg. 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) = -3069.61846365 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001177015 0.000332909 0.001023821 2 6 0.000317137 0.000511606 -0.002763191 3 1 0.000894269 -0.000085822 0.000808447 4 6 0.000367384 -0.001381358 0.002344897 5 8 -0.000462090 0.001171642 -0.000110330 6 8 -0.001057211 0.000775255 -0.000739296 7 1 0.000344287 -0.000424493 -0.000582298 8 35 -0.000167243 -0.001942055 0.000155774 9 6 0.000803078 -0.000420890 -0.001350466 10 6 0.001073306 0.002686239 0.000459768 11 6 -0.001540991 0.002198258 0.000992724 12 6 -0.002112412 -0.000355562 0.001453769 13 6 -0.000556423 -0.002383708 0.000508220 14 6 0.001006803 -0.001746040 -0.001349579 15 1 -0.000365636 0.000388024 0.000118504 16 1 0.000199726 0.000605580 -0.000155165 17 1 0.000558556 0.000106592 -0.000351395 18 1 0.000307541 -0.000556156 -0.000260687 19 1 -0.000293978 -0.000602654 0.000119261 20 1 -0.000493119 0.001122635 -0.000322775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002763191 RMS 0.001078905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002559561 RMS 0.000671037 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00944 0.01666 0.02067 0.02114 Eigenvalues --- 0.02170 0.02178 0.02183 0.02185 0.02191 Eigenvalues --- 0.02192 0.02598 0.02952 0.03077 0.04455 Eigenvalues --- 0.04824 0.07554 0.11982 0.14980 0.15388 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16087 0.19437 0.20391 0.21636 0.22000 Eigenvalues --- 0.22014 0.23479 0.24274 0.24998 0.25198 Eigenvalues --- 0.29362 0.34333 0.34456 0.34912 0.35028 Eigenvalues --- 0.35164 0.35175 0.35178 0.35210 0.36056 Eigenvalues --- 0.41805 0.42489 0.45789 0.46820 0.46884 Eigenvalues --- 0.51298 0.53903 0.60449 1.03596 RFO step: Lambda=-3.52314276D-04 EMin= 1.42629013D-03 Quartic linear search produced a step of 0.02051. Iteration 1 RMS(Cart)= 0.06368532 RMS(Int)= 0.00266756 Iteration 2 RMS(Cart)= 0.00339064 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77687 -0.00111 0.00007 -0.00095 -0.00088 2.77599 R2 3.98569 0.00105 -0.00011 0.00680 0.00669 3.99238 R3 2.80370 -0.00087 0.00003 -0.00165 -0.00162 2.80208 R4 2.06231 0.00084 -0.00005 0.00078 0.00073 2.06304 R5 2.05243 0.00117 -0.00006 0.00146 0.00141 2.05384 R6 2.88413 0.00112 -0.00011 -0.00002 -0.00013 2.88400 R7 3.84996 0.00087 -0.00008 0.00435 0.00427 3.85423 R8 2.27371 0.00059 0.00003 0.00161 0.00164 2.27535 R9 2.51690 -0.00134 0.00002 -0.00163 -0.00161 2.51530 R10 1.85246 -0.00072 0.00002 -0.00080 -0.00078 1.85168 R11 2.64781 -0.00256 0.00010 -0.00226 -0.00216 2.64564 R12 2.66402 -0.00169 0.00006 -0.00172 -0.00165 2.66236 R13 2.63869 -0.00198 0.00007 -0.00206 -0.00200 2.63669 R14 2.04850 0.00067 -0.00004 0.00054 0.00050 2.04900 R15 2.63990 -0.00188 0.00007 -0.00163 -0.00156 2.63834 R16 2.04898 0.00068 -0.00004 0.00052 0.00048 2.04946 R17 2.64278 -0.00207 0.00007 -0.00210 -0.00203 2.64075 R18 2.04926 0.00067 -0.00004 0.00057 0.00053 2.04979 R19 2.63700 -0.00186 0.00006 -0.00180 -0.00174 2.63526 R20 2.04944 0.00066 -0.00004 0.00057 0.00053 2.04996 R21 2.05244 0.00054 -0.00004 0.00032 0.00029 2.05273 A1 2.14672 -0.00013 0.00000 -0.00123 -0.00124 2.14548 A2 1.98842 0.00019 -0.00012 -0.00422 -0.00435 1.98407 A3 2.02775 -0.00023 -0.00005 -0.00092 -0.00097 2.02678 A4 1.79637 0.00038 0.00006 0.00669 0.00674 1.80311 A5 2.08666 -0.00015 0.00009 0.00237 0.00244 2.08909 A6 2.06913 0.00048 -0.00002 0.00277 0.00275 2.07188 A7 2.06085 -0.00037 -0.00009 -0.00470 -0.00479 2.05606 A8 2.06676 -0.00015 0.00009 0.00155 0.00164 2.06840 A9 1.89334 -0.00028 0.00010 0.00033 0.00043 1.89378 A10 1.92194 0.00015 -0.00008 -0.00145 -0.00153 1.92040 A11 2.13430 0.00013 -0.00012 -0.00418 -0.00432 2.12998 A12 1.90800 0.00093 0.00012 0.00761 0.00772 1.91572 A13 2.24085 -0.00106 0.00004 -0.00348 -0.00345 2.23740 A14 1.90949 -0.00063 0.00008 -0.00127 -0.00119 1.90830 A15 2.18204 0.00008 0.00003 0.00146 0.00148 2.18352 A16 1.99945 -0.00016 -0.00002 -0.00120 -0.00122 1.99823 A17 2.10115 0.00009 -0.00001 -0.00006 -0.00007 2.10108 A18 2.08768 -0.00009 0.00001 -0.00021 -0.00021 2.08748 A19 2.10172 -0.00004 0.00002 0.00045 0.00046 2.10218 A20 2.09377 0.00013 -0.00003 -0.00025 -0.00028 2.09349 A21 2.09881 0.00017 -0.00001 0.00040 0.00039 2.09920 A22 2.08432 -0.00013 0.00000 -0.00045 -0.00044 2.08388 A23 2.10004 -0.00004 0.00000 0.00004 0.00005 2.10009 A24 2.09550 -0.00005 0.00000 -0.00020 -0.00020 2.09530 A25 2.09474 0.00002 0.00001 0.00027 0.00027 2.09501 A26 2.09293 0.00003 -0.00001 -0.00008 -0.00009 2.09285 A27 2.10128 -0.00015 0.00001 -0.00022 -0.00021 2.10107 A28 2.10142 0.00004 0.00000 0.00004 0.00004 2.10146 A29 2.08048 0.00010 -0.00001 0.00018 0.00017 2.08065 A30 2.08181 0.00002 0.00000 0.00025 0.00025 2.08206 A31 2.11197 -0.00005 0.00000 -0.00039 -0.00039 2.11157 A32 2.08941 0.00003 0.00000 0.00015 0.00015 2.08955 D1 -0.09391 -0.00011 0.00017 0.00142 0.00160 -0.09230 D2 2.60667 -0.00024 0.00015 0.00088 0.00104 2.60771 D3 -2.86349 0.00016 0.00022 0.00993 0.01014 -2.85336 D4 -0.16291 0.00003 0.00020 0.00938 0.00957 -0.15334 D5 1.65498 -0.00046 -0.00056 -0.06652 -0.06708 1.58791 D6 -1.52199 -0.00038 -0.00049 -0.05998 -0.06047 -1.58245 D7 0.29312 -0.00048 -0.00052 -0.06535 -0.06586 0.22726 D8 -2.88385 -0.00041 -0.00045 -0.05881 -0.05925 -2.94310 D9 -1.87851 -0.00067 -0.00065 -0.07686 -0.07752 -1.95603 D10 1.22770 -0.00059 -0.00058 -0.07032 -0.07091 1.15679 D11 0.32250 -0.00035 -0.00191 -0.11100 -0.11291 0.20958 D12 -2.81200 0.00034 -0.00298 -0.10422 -0.10720 -2.91920 D13 3.02368 -0.00032 -0.00196 -0.11123 -0.11319 2.91049 D14 -0.11082 0.00037 -0.00302 -0.10445 -0.10747 -0.21829 D15 -1.06747 -0.00071 -0.00181 -0.11081 -0.11263 -1.18010 D16 2.08122 -0.00001 -0.00288 -0.10403 -0.10691 1.97431 D17 3.11575 -0.00026 0.00065 0.00400 0.00465 3.12040 D18 -0.01819 0.00048 -0.00049 0.01131 0.01082 -0.00737 D19 3.11918 0.00004 0.00012 0.00683 0.00695 3.12613 D20 -0.01714 0.00010 0.00017 0.01079 0.01096 -0.00618 D21 0.01489 -0.00003 0.00005 -0.00005 0.00000 0.01489 D22 -3.12143 0.00002 0.00010 0.00391 0.00401 -3.11742 D23 -3.12630 -0.00010 -0.00014 -0.00972 -0.00986 -3.13617 D24 0.01466 -0.00010 -0.00011 -0.00875 -0.00885 0.00581 D25 -0.01830 -0.00003 -0.00008 -0.00348 -0.00356 -0.02185 D26 3.12267 -0.00003 -0.00004 -0.00250 -0.00255 3.12012 D27 -0.00439 0.00007 0.00000 0.00318 0.00318 -0.00122 D28 -3.14150 0.00004 0.00003 0.00306 0.00308 -3.13842 D29 3.13194 0.00001 -0.00005 -0.00077 -0.00081 3.13113 D30 -0.00517 -0.00001 -0.00001 -0.00089 -0.00090 -0.00607 D31 -0.00258 -0.00005 -0.00002 -0.00276 -0.00278 -0.00536 D32 -3.13814 -0.00004 0.00002 -0.00119 -0.00117 -3.13931 D33 3.13449 -0.00002 -0.00005 -0.00264 -0.00269 3.13180 D34 -0.00107 -0.00002 -0.00001 -0.00107 -0.00108 -0.00215 D35 -0.00094 -0.00001 -0.00001 -0.00082 -0.00083 -0.00178 D36 -3.14021 0.00002 0.00002 0.00169 0.00171 -3.13850 D37 3.13463 -0.00002 -0.00005 -0.00240 -0.00244 3.13219 D38 -0.00464 0.00002 -0.00002 0.00012 0.00010 -0.00454 D39 0.01128 0.00005 0.00006 0.00391 0.00397 0.01524 D40 -3.12969 0.00004 0.00002 0.00294 0.00297 -3.12672 D41 -3.13261 0.00001 0.00003 0.00142 0.00145 -3.13116 D42 0.00961 0.00001 0.00000 0.00046 0.00045 0.01006 Item Value Threshold Converged? Maximum Force 0.002560 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.286007 0.001800 NO RMS Displacement 0.063469 0.001200 NO Predicted change in Energy=-1.930152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001108 0.062407 0.000525 2 6 0 0.015603 0.045104 1.469320 3 1 0 0.974610 0.025229 1.980340 4 6 0 -1.188176 0.631117 2.201874 5 8 0 -2.213607 0.901181 1.631506 6 8 0 -0.897584 0.788312 3.491257 7 1 0 -1.667441 1.182654 3.951637 8 35 0 -0.411502 -1.840824 0.820700 9 6 0 1.230483 0.168756 -0.818351 10 6 0 1.977384 -0.915740 -1.293792 11 6 0 3.111349 -0.683063 -2.072754 12 6 0 3.499505 0.622741 -2.378449 13 6 0 2.748457 1.703949 -1.909721 14 6 0 1.607724 1.488208 -1.137146 15 1 0 1.024074 2.336044 -0.790038 16 1 0 3.043205 2.720797 -2.146200 17 1 0 4.380540 0.799086 -2.986111 18 1 0 3.685785 -1.525701 -2.441780 19 1 0 1.675231 -1.932235 -1.067716 20 1 0 -0.960360 0.365529 -0.423492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468992 0.000000 3 H 2.207504 1.086844 0.000000 4 C 2.564858 1.526149 2.256949 0.000000 5 O 2.873812 2.393440 3.324711 1.204061 0.000000 6 O 3.676386 2.339764 2.523940 1.331038 2.281081 7 H 4.432032 3.207578 3.493720 1.896196 2.400111 8 Br 2.112676 2.039571 2.597735 2.936215 3.379879 9 C 1.482796 2.593195 2.814026 3.896850 4.289522 10 C 2.558605 3.522300 3.551185 4.963186 5.424295 11 C 3.813345 4.760269 4.636259 6.203662 6.677315 12 C 4.269400 5.222697 5.072588 6.553913 6.985479 13 C 3.728781 4.651685 4.593169 5.792517 6.148724 14 C 2.432189 3.378026 3.501407 4.438548 4.755271 15 H 2.616374 3.371961 3.607950 4.092965 4.290139 16 H 4.576386 5.421964 5.345418 6.416937 6.724295 17 H 5.353646 6.282677 6.071643 7.612752 8.050813 18 H 4.698949 5.588771 5.413963 7.069008 7.568636 19 H 2.815999 3.619501 3.689605 5.045799 5.516984 20 H 1.091714 2.153582 3.104565 2.648581 2.465881 6 7 8 9 10 6 O 0.000000 7 H 0.979865 0.000000 8 Br 3.778956 4.530074 0.000000 9 C 4.846156 5.672630 3.069367 0.000000 10 C 5.836602 6.723283 3.321691 1.400013 0.000000 11 C 7.013893 7.912713 4.703505 2.415943 1.395276 12 C 7.335887 8.190288 5.621359 2.790783 2.420796 13 C 6.580468 7.357134 5.477769 2.419122 2.799409 14 C 5.309287 6.059355 4.358083 1.408862 2.437242 15 H 4.941430 5.572975 4.701232 2.177279 3.425882 16 H 7.144594 7.857461 6.445609 3.400302 3.884195 17 H 8.355537 9.211816 6.665178 3.875482 3.402900 18 H 7.846199 8.767439 5.246983 3.396353 2.146756 19 H 5.899575 6.787481 2.815834 2.161978 1.084283 20 H 3.938013 4.506597 2.591766 2.234821 3.321056 11 12 13 14 15 11 C 0.000000 12 C 1.396151 0.000000 13 C 2.419937 1.397423 0.000000 14 C 2.801904 2.422540 1.394521 0.000000 15 H 3.888069 3.403852 2.150983 1.086258 0.000000 16 H 3.405334 2.159627 1.084794 2.144312 2.462539 17 H 2.154491 1.084700 2.154319 3.403244 4.295444 18 H 1.084526 2.157432 3.404749 3.886394 4.972527 19 H 2.152433 3.402043 3.883636 3.421814 4.326583 20 H 4.516462 4.876311 4.213736 2.892191 2.820508 16 17 18 19 20 16 H 0.000000 17 H 2.487346 0.000000 18 H 4.305000 2.486688 0.000000 19 H 4.968419 4.296400 2.468937 0.000000 20 H 4.954144 5.939714 5.407116 3.555430 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088528 0.267717 0.540741 2 6 0 1.112885 0.495791 -0.487175 3 1 0 0.804777 0.551722 -1.527930 4 6 0 2.395788 1.208214 -0.067957 5 8 0 2.676904 1.389713 1.088674 6 8 0 3.080354 1.575558 -1.148739 7 1 0 3.892629 2.049112 -0.872891 8 35 0 1.193433 -1.467502 0.059492 9 6 0 -1.362155 0.223194 0.237067 10 6 0 -2.081684 -0.933065 -0.087559 11 6 0 -3.452015 -0.845376 -0.335144 12 6 0 -4.103674 0.386989 -0.258630 13 6 0 -3.385557 1.538928 0.073236 14 6 0 -2.017132 1.466938 0.331925 15 1 0 -1.472106 2.366769 0.602495 16 1 0 -3.886655 2.498928 0.137108 17 1 0 -5.169516 0.450340 -0.449788 18 1 0 -4.006686 -1.743648 -0.583424 19 1 0 -1.582776 -1.894379 -0.138915 20 1 0 0.422217 0.505572 1.552629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2121364 0.4199765 0.3357533 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 950.6992625296 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.80D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.013868 0.002267 -0.001129 Ang= 1.62 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -3069.61884106 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002024703 0.001344096 0.002282785 2 6 0.000005064 -0.000365777 -0.002569788 3 1 0.000453092 -0.000273819 0.000705639 4 6 -0.000459778 -0.000175721 0.001503176 5 8 -0.000106722 0.000439103 0.000314314 6 8 -0.000265503 0.000343886 -0.000687459 7 1 0.000191726 -0.000195324 -0.000424987 8 35 -0.000567942 -0.002213029 0.000232605 9 6 -0.000724142 -0.000570865 -0.001528842 10 6 0.001420386 0.001549665 0.000886234 11 6 -0.000765765 0.001274015 0.000685048 12 6 -0.001197841 -0.000321775 0.000847727 13 6 -0.000297147 -0.001246747 0.000711454 14 6 0.000059563 -0.000828032 -0.001771661 15 1 -0.000356861 0.000288169 0.000027220 16 1 0.000148302 0.000436177 -0.000097282 17 1 0.000371779 0.000033033 -0.000327784 18 1 0.000231829 -0.000414016 -0.000252433 19 1 -0.000212259 -0.000372128 -0.000029283 20 1 0.000047516 0.001269089 -0.000506680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569788 RMS 0.000912468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001554756 RMS 0.000514484 Search for a local minimum. Step number 5 out of a maximum of 105 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 3 4 5 DE= -3.77D-04 DEPred=-1.93D-04 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 4.2426D-01 9.5272D-01 Trust test= 1.96D+00 RLast= 3.18D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- -0.05407 0.00017 0.01650 0.01954 0.02093 Eigenvalues --- 0.02168 0.02172 0.02180 0.02184 0.02190 Eigenvalues --- 0.02191 0.02433 0.02747 0.03048 0.04233 Eigenvalues --- 0.04480 0.07202 0.10841 0.12487 0.15059 Eigenvalues --- 0.15988 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.17370 0.20438 0.20986 0.21989 Eigenvalues --- 0.22000 0.22951 0.23493 0.24731 0.25160 Eigenvalues --- 0.29318 0.34098 0.34362 0.34710 0.35005 Eigenvalues --- 0.35094 0.35158 0.35175 0.35179 0.35200 Eigenvalues --- 0.40628 0.42224 0.42751 0.45845 0.46846 Eigenvalues --- 0.46918 0.51523 0.59216 1.03066 Use linear search instead of GDIIS. RFO step: Lambda=-5.41546212D-02 EMin=-5.40670586D-02 I= 1 Eig= -5.41D-02 Dot1= -1.31D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.31D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.63D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14985502 RMS(Int)= 0.00891236 Iteration 2 RMS(Cart)= 0.01763310 RMS(Int)= 0.00075578 Iteration 3 RMS(Cart)= 0.00021775 RMS(Int)= 0.00074831 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00074831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77599 -0.00108 0.00000 -0.00827 -0.00789 2.76810 R2 3.99238 0.00155 0.00000 0.10128 0.10048 4.09286 R3 2.80208 -0.00064 0.00000 0.01155 0.01155 2.81363 R4 2.06304 0.00051 0.00000 -0.01729 -0.01729 2.04575 R5 2.05384 0.00074 0.00000 -0.02187 -0.02187 2.03197 R6 2.88400 0.00100 0.00000 0.00122 0.00122 2.88523 R7 3.85423 0.00061 0.00000 -0.03289 -0.03231 3.82192 R8 2.27535 0.00004 0.00000 -0.01355 -0.01355 2.26179 R9 2.51530 -0.00107 0.00000 0.00817 0.00817 2.52346 R10 1.85168 -0.00043 0.00000 0.01076 0.01076 1.86243 R11 2.64564 -0.00112 0.00000 0.06244 0.06245 2.70809 R12 2.66236 -0.00068 0.00000 0.04576 0.04577 2.70813 R13 2.63669 -0.00105 0.00000 0.03898 0.03900 2.67569 R14 2.04900 0.00040 0.00000 -0.01357 -0.01357 2.03543 R15 2.63834 -0.00105 0.00000 0.03399 0.03399 2.67234 R16 2.04946 0.00053 0.00000 -0.00616 -0.00616 2.04330 R17 2.64075 -0.00093 0.00000 0.04833 0.04831 2.68906 R18 2.04979 0.00049 0.00000 -0.00778 -0.00778 2.04201 R19 2.63526 -0.00109 0.00000 0.03132 0.03130 2.66656 R20 2.04996 0.00047 0.00000 -0.00841 -0.00841 2.04156 R21 2.05273 0.00043 0.00000 -0.00407 -0.00407 2.04866 A1 2.14548 0.00038 0.00000 0.05408 0.05411 2.19960 A2 1.98407 0.00050 0.00000 0.05735 0.05664 2.04071 A3 2.02678 0.00026 0.00000 0.05448 0.05266 2.07944 A4 1.80311 0.00030 0.00000 -0.01768 -0.01511 1.78800 A5 2.08909 -0.00091 0.00000 -0.09380 -0.09439 1.99471 A6 2.07188 0.00014 0.00000 -0.03160 -0.03148 2.04041 A7 2.05606 0.00036 0.00000 0.07918 0.07943 2.13549 A8 2.06840 -0.00055 0.00000 -0.05376 -0.05396 2.01445 A9 1.89378 -0.00022 0.00000 -0.01215 -0.01189 1.88189 A10 1.92040 0.00004 0.00000 0.00294 -0.00100 1.91941 A11 2.12998 0.00058 0.00000 0.04720 0.04615 2.17614 A12 1.91572 -0.00013 0.00000 -0.09160 -0.09266 1.82306 A13 2.23740 -0.00045 0.00000 0.04541 0.04434 2.28174 A14 1.90830 -0.00049 0.00000 0.01118 0.01118 1.91949 A15 2.18352 0.00060 0.00000 0.04286 0.04274 2.22626 A16 1.99823 -0.00053 0.00000 -0.03099 -0.03110 1.96712 A17 2.10108 -0.00006 0.00000 -0.01111 -0.01128 2.08980 A18 2.08748 0.00000 0.00000 0.00899 0.00894 2.09642 A19 2.10218 -0.00002 0.00000 0.00181 0.00182 2.10400 A20 2.09349 0.00002 0.00000 -0.01073 -0.01072 2.08277 A21 2.09920 0.00007 0.00000 -0.00796 -0.00801 2.09119 A22 2.08388 -0.00004 0.00000 0.00881 0.00881 2.09269 A23 2.10009 -0.00004 0.00000 -0.00090 -0.00090 2.09920 A24 2.09530 0.00002 0.00000 0.00465 0.00455 2.09985 A25 2.09501 -0.00006 0.00000 -0.00767 -0.00765 2.08736 A26 2.09285 0.00003 0.00000 0.00294 0.00296 2.09581 A27 2.10107 -0.00007 0.00000 0.00376 0.00362 2.10469 A28 2.10146 0.00002 0.00000 -0.00052 -0.00051 2.10095 A29 2.08065 0.00005 0.00000 -0.00330 -0.00327 2.07738 A30 2.08206 0.00004 0.00000 0.00095 0.00068 2.08275 A31 2.11157 -0.00008 0.00000 -0.00270 -0.00287 2.10870 A32 2.08955 0.00004 0.00000 0.00173 0.00158 2.09113 D1 -0.09230 -0.00018 0.00000 -0.01289 -0.01192 -0.10422 D2 2.60771 -0.00043 0.00000 -0.04117 -0.04093 2.56678 D3 -2.85336 0.00012 0.00000 -0.04175 -0.04368 -2.89704 D4 -0.15334 -0.00013 0.00000 -0.07002 -0.07270 -0.22604 D5 1.58791 -0.00097 0.00000 -0.22292 -0.22163 1.36628 D6 -1.58245 -0.00082 0.00000 -0.19260 -0.19107 -1.77352 D7 0.22726 -0.00115 0.00000 -0.22278 -0.22306 0.00420 D8 -2.94310 -0.00100 0.00000 -0.19246 -0.19250 -3.13560 D9 -1.95603 -0.00098 0.00000 -0.15876 -0.16014 -2.11617 D10 1.15679 -0.00082 0.00000 -0.12844 -0.12957 1.02722 D11 0.20958 0.00016 0.00000 0.13836 0.13879 0.34837 D12 -2.91920 0.00047 0.00000 0.06008 0.06068 -2.85852 D13 2.91049 0.00009 0.00000 0.11576 0.11531 3.02581 D14 -0.21829 0.00040 0.00000 0.03748 0.03721 -0.18108 D15 -1.18010 -0.00065 0.00000 0.05628 0.05605 -1.12405 D16 1.97431 -0.00034 0.00000 -0.02200 -0.02206 1.95225 D17 3.12040 -0.00013 0.00000 0.01408 0.01425 3.13466 D18 -0.00737 0.00019 0.00000 -0.07026 -0.07043 -0.07781 D19 3.12613 0.00022 0.00000 0.06010 0.06066 -3.09640 D20 -0.00618 0.00024 0.00000 0.05109 0.05143 0.04525 D21 0.01489 0.00006 0.00000 0.02834 0.02840 0.04329 D22 -3.11742 0.00009 0.00000 0.01933 0.01917 -3.09825 D23 -3.13617 -0.00032 0.00000 -0.07413 -0.07334 3.07368 D24 0.00581 -0.00021 0.00000 -0.03699 -0.03634 -0.03053 D25 -0.02185 -0.00016 0.00000 -0.04437 -0.04441 -0.06627 D26 3.12012 -0.00005 0.00000 -0.00723 -0.00742 3.11270 D27 -0.00122 0.00004 0.00000 -0.00568 -0.00571 -0.00693 D28 -3.13842 0.00006 0.00000 0.00552 0.00544 -3.13298 D29 3.13113 0.00002 0.00000 0.00336 0.00348 3.13461 D30 -0.00607 0.00003 0.00000 0.01456 0.01463 0.00856 D31 -0.00536 -0.00005 0.00000 -0.00078 -0.00094 -0.00630 D32 -3.13931 0.00000 0.00000 0.01083 0.01074 -3.12858 D33 3.13180 -0.00006 0.00000 -0.01207 -0.01211 3.11969 D34 -0.00215 -0.00002 0.00000 -0.00046 -0.00043 -0.00259 D35 -0.00178 -0.00006 0.00000 -0.01567 -0.01566 -0.01743 D36 -3.13850 0.00002 0.00000 -0.00052 -0.00032 -3.13882 D37 3.13219 -0.00010 0.00000 -0.02731 -0.02744 3.10475 D38 -0.00454 -0.00002 0.00000 -0.01217 -0.01210 -0.01664 D39 0.01524 0.00016 0.00000 0.03807 0.03835 0.05359 D40 -3.12672 0.00005 0.00000 0.00141 0.00173 -3.12499 D41 -3.13116 0.00008 0.00000 0.02311 0.02323 -3.10793 D42 0.01006 -0.00003 0.00000 -0.01355 -0.01339 -0.00333 Item Value Threshold Converged? Maximum Force 0.001555 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.603340 0.001800 NO RMS Displacement 0.159674 0.001200 NO Predicted change in Energy=-1.105782D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042321 0.125484 -0.031552 2 6 0 -0.106148 0.008255 1.427169 3 1 0 0.823927 -0.146692 1.944046 4 6 0 -1.213339 0.660547 2.251639 5 8 0 -2.270915 1.011688 1.814857 6 8 0 -0.748297 0.647955 3.503343 7 1 0 -1.405108 1.061434 4.110763 8 35 0 -0.730775 -1.783096 0.726236 9 6 0 1.198706 0.174626 -0.852704 10 6 0 2.038711 -0.922505 -1.232649 11 6 0 3.220229 -0.688118 -1.976888 12 6 0 3.565044 0.631120 -2.351726 13 6 0 2.726382 1.722670 -1.991081 14 6 0 1.530850 1.503409 -1.274291 15 1 0 0.893556 2.342580 -1.019475 16 1 0 2.987509 2.730637 -2.279109 17 1 0 4.461193 0.804659 -2.930053 18 1 0 3.847333 -1.519252 -2.268603 19 1 0 1.780163 -1.931090 -0.956851 20 1 0 -0.922526 0.509241 -0.531464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464815 0.000000 3 H 2.174271 1.075272 0.000000 4 C 2.621171 1.526797 2.212849 0.000000 5 O 3.026750 2.417312 3.307051 1.196890 0.000000 6 O 3.642371 2.265408 2.352607 1.335360 2.302532 7 H 4.460041 3.161987 3.335091 1.911498 2.454237 8 Br 2.165846 2.022475 2.564757 2.920807 3.371639 9 C 1.488910 2.632136 2.839985 3.961189 4.455875 10 C 2.621375 3.541379 3.488406 5.022165 5.621501 11 C 3.884651 4.810127 4.627000 6.273425 6.886170 12 C 4.318791 5.305248 5.154840 6.635117 7.180784 13 C 3.749196 4.758873 4.753848 5.886440 6.321680 14 C 2.432683 3.494730 3.685142 4.546776 4.923215 15 H 2.601418 3.526266 3.870889 4.238918 4.451807 16 H 4.584562 5.542434 5.549338 6.516139 6.882323 17 H 5.398540 6.362409 6.155617 7.685767 8.238830 18 H 4.779013 5.623346 5.363890 7.127027 7.779028 19 H 2.899504 3.605937 3.537466 5.096278 5.723071 20 H 1.082563 2.180299 3.099758 2.802343 2.752422 6 7 8 9 10 6 O 0.000000 7 H 0.985558 0.000000 8 Br 3.690886 4.472258 0.000000 9 C 4.794789 5.674705 3.169957 0.000000 10 C 5.715189 6.659426 3.499700 1.433061 0.000000 11 C 6.896900 7.843097 4.910834 2.468740 1.415915 12 C 7.272347 8.164027 5.810022 2.838135 2.448628 13 C 6.589165 7.398577 5.623713 2.454819 2.836382 14 C 5.362099 6.149309 4.462979 1.433081 2.478854 15 H 5.101306 5.765807 4.765204 2.195667 3.466642 16 H 7.192396 7.931695 6.575069 3.430399 3.916726 17 H 8.279610 9.168016 6.857220 3.918692 3.425303 18 H 7.689732 8.657043 5.477021 3.448076 2.168046 19 H 5.739156 6.691925 3.026466 2.187003 1.077105 20 H 4.040949 4.699795 2.621715 2.171356 3.363106 11 12 13 14 15 11 C 0.000000 12 C 1.414140 0.000000 13 C 2.460891 1.422990 0.000000 14 C 2.854897 2.461646 1.411084 0.000000 15 H 3.938931 3.441052 2.165077 1.084105 0.000000 16 H 3.439968 2.178713 1.080345 2.153509 2.474249 17 H 2.162614 1.080584 2.175772 3.437544 4.329382 18 H 1.081268 2.170414 3.441455 3.935890 5.019848 19 H 2.158528 3.420000 3.913429 3.458137 4.365118 20 H 4.548114 4.844222 4.113079 2.749403 2.626297 16 17 18 19 20 16 H 0.000000 17 H 2.510949 0.000000 18 H 4.336008 2.492971 0.000000 19 H 4.993771 4.308802 2.482639 0.000000 20 H 4.824649 5.901265 5.466626 3.666156 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044519 0.272662 0.534826 2 6 0 1.106913 0.486057 -0.450804 3 1 0 0.818642 0.476933 -1.486674 4 6 0 2.372450 1.277509 -0.129670 5 8 0 2.779419 1.492331 0.975217 6 8 0 2.900527 1.560339 -1.323122 7 1 0 3.728736 2.082385 -1.209712 8 35 0 1.321682 -1.433462 0.148968 9 6 0 -1.411977 0.168639 0.243877 10 6 0 -2.119862 -0.962870 -0.277900 11 6 0 -3.506885 -0.870743 -0.547148 12 6 0 -4.193904 0.338643 -0.291841 13 6 0 -3.499438 1.460396 0.241346 14 6 0 -2.123338 1.376425 0.542104 15 1 0 -1.610162 2.233950 0.962322 16 1 0 -4.023812 2.383998 0.439173 17 1 0 -5.254827 0.401268 -0.487243 18 1 0 -4.039209 -1.729046 -0.933268 19 1 0 -1.605633 -1.889766 -0.469181 20 1 0 0.276954 0.509781 1.565209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2001127 0.3996994 0.3270125 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 939.5183483918 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 5.63D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.004073 -0.004152 -0.013193 Ang= 1.65 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. 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) = -3069.61402521 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0068 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010165322 0.001682976 -0.007345095 2 6 0.000917896 -0.002084214 -0.012155115 3 1 0.007699043 -0.001244473 0.003946561 4 6 0.009942511 -0.012859160 -0.000013814 5 8 -0.003043828 0.005970551 0.000273512 6 8 -0.011707547 0.011225850 0.008520291 7 1 0.002927592 -0.002710370 -0.003074091 8 35 0.000707732 -0.004974762 -0.003606951 9 6 0.013729750 -0.003430245 -0.007426654 10 6 0.004703585 0.024306429 0.002116992 11 6 -0.017541014 0.017783124 0.006744227 12 6 -0.019303417 0.000461330 0.011688869 13 6 -0.002465012 -0.022358693 0.003644617 14 6 0.010790092 -0.016455576 -0.005655238 15 1 -0.001092410 0.001228609 -0.000239123 16 1 0.001037573 0.002907406 -0.001202432 17 1 0.002655824 0.001536863 -0.001366263 18 1 0.000682830 -0.002349844 -0.000403465 19 1 -0.003336975 -0.004826756 0.002294334 20 1 -0.007469546 0.006190957 0.003258836 ------------------------------------------------------------------- Cartesian Forces: Max 0.024306429 RMS 0.008429847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029350110 RMS 0.006896041 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 ITU= 0 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89725. Iteration 1 RMS(Cart)= 0.14200992 RMS(Int)= 0.00764105 Iteration 2 RMS(Cart)= 0.01113614 RMS(Int)= 0.00008237 Iteration 3 RMS(Cart)= 0.00011842 RMS(Int)= 0.00006886 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76810 -0.00486 0.00708 0.00000 0.00705 2.77515 R2 4.09286 -0.00008 -0.09015 0.00000 -0.09009 4.00277 R3 2.81363 -0.01411 -0.01037 0.00000 -0.01037 2.80327 R4 2.04575 0.00676 0.01552 0.00000 0.01552 2.06126 R5 2.03197 0.00874 0.01962 0.00000 0.01962 2.05159 R6 2.88523 0.00514 -0.00110 0.00000 -0.00110 2.88413 R7 3.82192 0.00478 0.02899 0.00000 0.02894 3.85087 R8 2.26179 0.00434 0.01216 0.00000 0.01216 2.27395 R9 2.52346 0.00196 -0.00733 0.00000 -0.00733 2.51614 R10 1.86243 -0.00498 -0.00965 0.00000 -0.00965 1.85278 R11 2.70809 -0.02935 -0.05603 0.00000 -0.05604 2.65206 R12 2.70813 -0.01837 -0.04106 0.00000 -0.04106 2.66707 R13 2.67569 -0.02139 -0.03499 0.00000 -0.03500 2.64070 R14 2.03543 0.00591 0.01217 0.00000 0.01217 2.04761 R15 2.67234 -0.01589 -0.03050 0.00000 -0.03050 2.64184 R16 2.04330 0.00231 0.00552 0.00000 0.00552 2.04882 R17 2.68906 -0.02333 -0.04335 0.00000 -0.04335 2.64571 R18 2.04201 0.00318 0.00698 0.00000 0.00698 2.04899 R19 2.66656 -0.01816 -0.02808 0.00000 -0.02808 2.63848 R20 2.04156 0.00328 0.00754 0.00000 0.00754 2.04910 R21 2.04866 0.00154 0.00365 0.00000 0.00365 2.05231 A1 2.19960 -0.00460 -0.04855 0.00000 -0.04856 2.15104 A2 2.04071 -0.00369 -0.05082 0.00000 -0.05076 1.98994 A3 2.07944 -0.00661 -0.04725 0.00000 -0.04709 2.03236 A4 1.78800 0.00106 0.01355 0.00000 0.01332 1.80132 A5 1.99471 0.00829 0.08469 0.00000 0.08475 2.07946 A6 2.04041 0.00544 0.02824 0.00000 0.02824 2.06864 A7 2.13549 -0.01145 -0.07127 0.00000 -0.07131 2.06418 A8 2.01445 0.00500 0.04841 0.00000 0.04844 2.06289 A9 1.88189 -0.00248 0.01067 0.00000 0.01064 1.89253 A10 1.91941 0.00325 0.00090 0.00000 0.00126 1.92067 A11 2.17614 -0.00650 -0.04141 0.00000 -0.04131 2.13482 A12 1.82306 0.01969 0.08314 0.00000 0.08323 1.90630 A13 2.28174 -0.01292 -0.03979 0.00000 -0.03969 2.24205 A14 1.91949 -0.00028 -0.01003 0.00000 -0.01003 1.90945 A15 2.22626 -0.00914 -0.03835 0.00000 -0.03834 2.18792 A16 1.96712 0.00517 0.02791 0.00000 0.02792 1.99504 A17 2.08980 0.00397 0.01012 0.00000 0.01014 2.09994 A18 2.09642 -0.00271 -0.00802 0.00000 -0.00802 2.08840 A19 2.10400 -0.00085 -0.00163 0.00000 -0.00163 2.10237 A20 2.08277 0.00357 0.00962 0.00000 0.00962 2.09239 A21 2.09119 0.00211 0.00719 0.00000 0.00720 2.09839 A22 2.09269 -0.00195 -0.00791 0.00000 -0.00791 2.08478 A23 2.09920 -0.00017 0.00080 0.00000 0.00080 2.10000 A24 2.09985 -0.00058 -0.00408 0.00000 -0.00408 2.09578 A25 2.08736 0.00132 0.00686 0.00000 0.00686 2.09422 A26 2.09581 -0.00073 -0.00265 0.00000 -0.00266 2.09315 A27 2.10469 -0.00186 -0.00324 0.00000 -0.00323 2.10145 A28 2.10095 0.00052 0.00045 0.00000 0.00045 2.10140 A29 2.07738 0.00134 0.00294 0.00000 0.00293 2.08031 A30 2.08275 -0.00091 -0.00061 0.00000 -0.00059 2.08216 A31 2.10870 0.00065 0.00257 0.00000 0.00259 2.11129 A32 2.09113 0.00028 -0.00142 0.00000 -0.00141 2.08973 D1 -0.10422 0.00177 0.01069 0.00000 0.01060 -0.09362 D2 2.56678 0.00093 0.03672 0.00000 0.03670 2.60349 D3 -2.89704 0.00015 0.03920 0.00000 0.03938 -2.85766 D4 -0.22604 -0.00069 0.06523 0.00000 0.06548 -0.16056 D5 1.36628 -0.00397 0.19886 0.00000 0.19875 1.56502 D6 -1.77352 -0.00391 0.17144 0.00000 0.17130 -1.60222 D7 0.00420 -0.00091 0.20014 0.00000 0.20017 0.20437 D8 -3.13560 -0.00085 0.17272 0.00000 0.17272 -2.96288 D9 -2.11617 -0.00438 0.14368 0.00000 0.14380 -1.97237 D10 1.02722 -0.00432 0.11626 0.00000 0.11636 1.14357 D11 0.34837 -0.00240 -0.12453 0.00000 -0.12457 0.22380 D12 -2.85852 0.00124 -0.05444 0.00000 -0.05450 -2.91302 D13 3.02581 -0.00304 -0.10347 0.00000 -0.10343 2.92238 D14 -0.18108 0.00061 -0.03338 0.00000 -0.03336 -0.21444 D15 -1.12405 -0.00011 -0.05029 0.00000 -0.05026 -1.17431 D16 1.95225 0.00354 0.01979 0.00000 0.01981 1.97205 D17 3.13466 -0.00158 -0.01279 0.00000 -0.01281 3.12185 D18 -0.07781 0.00285 0.06320 0.00000 0.06321 -0.01459 D19 -3.09640 -0.00052 -0.05443 0.00000 -0.05448 3.13231 D20 0.04525 0.00013 -0.04614 0.00000 -0.04618 -0.00092 D21 0.04329 -0.00059 -0.02548 0.00000 -0.02549 0.01780 D22 -3.09825 0.00007 -0.01720 0.00000 -0.01719 -3.11544 D23 3.07368 0.00018 0.06580 0.00000 0.06573 3.13941 D24 -0.03053 -0.00030 0.03260 0.00000 0.03254 0.00201 D25 -0.06627 0.00025 0.03985 0.00000 0.03985 -0.02641 D26 3.11270 -0.00023 0.00665 0.00000 0.00667 3.11937 D27 -0.00693 0.00065 0.00512 0.00000 0.00513 -0.00180 D28 -3.13298 0.00039 -0.00488 0.00000 -0.00488 -3.13785 D29 3.13461 0.00001 -0.00312 0.00000 -0.00313 3.13148 D30 0.00856 -0.00025 -0.01313 0.00000 -0.01313 -0.00457 D31 -0.00630 -0.00035 0.00084 0.00000 0.00085 -0.00544 D32 -3.12858 -0.00036 -0.00964 0.00000 -0.00963 -3.13820 D33 3.11969 -0.00010 0.01086 0.00000 0.01087 3.13056 D34 -0.00259 -0.00011 0.00039 0.00000 0.00039 -0.00220 D35 -0.01743 0.00006 0.01405 0.00000 0.01405 -0.00338 D36 -3.13882 0.00013 0.00029 0.00000 0.00027 -3.13855 D37 3.10475 0.00009 0.02462 0.00000 0.02463 3.12938 D38 -0.01664 0.00016 0.01086 0.00000 0.01085 -0.00579 D39 0.05359 -0.00018 -0.03441 0.00000 -0.03444 0.01916 D40 -3.12499 0.00030 -0.00155 0.00000 -0.00158 -3.12657 D41 -3.10793 -0.00026 -0.02084 0.00000 -0.02085 -3.12878 D42 -0.00333 0.00023 0.01202 0.00000 0.01200 0.00867 Item Value Threshold Converged? Maximum Force 0.029350 0.000450 NO RMS Force 0.006896 0.000300 NO Maximum Displacement 0.541682 0.001800 NO RMS Displacement 0.143172 0.001200 NO Predicted change in Energy=-6.283439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005784 0.068569 -0.003302 2 6 0 0.003324 0.039991 1.464938 3 1 0 0.960092 0.006130 1.976891 4 6 0 -1.190889 0.633876 2.206887 5 8 0 -2.220567 0.912348 1.649926 6 8 0 -0.881140 0.775177 3.494106 7 1 0 -1.640259 1.173363 3.969993 8 35 0 -0.444129 -1.837268 0.810512 9 6 0 1.226864 0.169531 -0.822407 10 6 0 1.983778 -0.916661 -1.288048 11 6 0 3.122987 -0.683890 -2.063121 12 6 0 3.506573 0.623637 -2.375588 13 6 0 2.746036 1.706367 -1.917965 14 6 0 1.599216 1.490532 -1.151375 15 1 0 1.009580 2.337830 -0.813896 16 1 0 3.037179 2.722556 -2.159592 17 1 0 4.389441 0.799691 -2.979911 18 1 0 3.703289 -1.525601 -2.424014 19 1 0 1.686269 -1.932639 -1.057072 20 1 0 -0.957687 0.380013 -0.435354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468547 0.000000 3 H 2.204082 1.085655 0.000000 4 C 2.570794 1.526215 2.252484 0.000000 5 O 2.889705 2.396022 3.323362 1.203325 0.000000 6 O 3.673882 2.332445 2.506694 1.331482 2.283393 7 H 4.436120 3.203311 3.478034 1.897768 2.405743 8 Br 2.118173 2.037791 2.594300 2.934973 3.379458 9 C 1.483424 2.597264 2.816724 3.903559 4.306854 10 C 2.565075 3.523680 3.543911 4.969633 5.445502 11 C 3.820766 4.764819 4.634213 6.211200 6.699871 12 C 4.274634 5.230969 5.080350 6.562419 7.006301 13 C 3.731063 4.662972 4.609805 5.802071 6.166641 14 C 2.432299 3.390581 3.521076 4.449323 4.772036 15 H 2.614875 3.389055 3.636999 4.107390 4.305376 16 H 4.577429 5.434854 5.366912 6.426918 6.740413 17 H 5.358427 6.290616 6.079478 7.620397 8.070954 18 H 4.707275 5.591491 5.407336 7.075420 7.591618 19 H 2.824590 3.617196 3.673021 5.051581 5.539419 20 H 1.090774 2.156448 3.104286 2.664633 2.495323 6 7 8 9 10 6 O 0.000000 7 H 0.980450 0.000000 8 Br 3.770614 4.525146 0.000000 9 C 4.841774 5.674079 3.079917 0.000000 10 C 5.825726 6.719290 3.338594 1.403408 0.000000 11 C 7.003191 7.907994 4.723597 2.421359 1.397396 12 C 7.329960 8.188925 5.640509 2.795650 2.423668 13 C 6.581340 7.361504 5.493551 2.422808 2.803232 14 C 5.314546 6.068213 4.370186 1.411351 2.441547 15 H 4.957377 5.591353 4.709928 2.179175 3.430101 16 H 7.149112 7.864492 6.460110 3.403416 3.887562 17 H 8.348205 9.208588 6.684629 3.879925 3.405213 18 H 7.831648 8.759066 5.268812 3.401661 2.148940 19 H 5.885328 6.781182 2.834708 2.164541 1.083546 20 H 3.950022 4.527957 2.594660 2.228537 3.325759 11 12 13 14 15 11 C 0.000000 12 C 1.397999 0.000000 13 C 2.424148 1.400051 0.000000 14 C 2.807361 2.426565 1.396224 0.000000 15 H 3.893308 3.407685 2.152439 1.086037 0.000000 16 H 3.408892 2.161584 1.084337 2.145255 2.463751 17 H 2.155325 1.084277 2.156518 3.406782 4.298948 18 H 1.084191 2.158764 3.408524 3.891503 4.977414 19 H 2.153059 3.403900 3.886722 3.425576 4.330582 20 H 4.520334 4.873755 4.204155 2.878141 2.801157 16 17 18 19 20 16 H 0.000000 17 H 2.489768 0.000000 18 H 4.308185 2.487330 0.000000 19 H 4.971050 4.297682 2.470340 0.000000 20 H 4.941605 5.936555 5.413948 3.567267 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083964 0.268571 0.540521 2 6 0 1.112145 0.494539 -0.483399 3 1 0 0.805790 0.543543 -1.523779 4 6 0 2.393494 1.215715 -0.074274 5 8 0 2.687986 1.400309 1.077763 6 8 0 3.062238 1.575684 -1.167913 7 1 0 3.877087 2.055209 -0.908376 8 35 0 1.206496 -1.464694 0.068959 9 6 0 -1.367474 0.218127 0.238311 10 6 0 -2.085467 -0.937213 -0.106987 11 6 0 -3.457421 -0.849606 -0.357547 12 6 0 -4.112956 0.381544 -0.262968 13 6 0 -3.397613 1.532111 0.090050 14 6 0 -2.028451 1.459765 0.353877 15 1 0 -1.487015 2.356539 0.640441 16 1 0 -3.901343 2.489197 0.167690 17 1 0 -5.178209 0.444532 -0.455130 18 1 0 -4.009474 -1.744870 -0.620627 19 1 0 -1.584782 -1.895893 -0.172704 20 1 0 0.407460 0.506752 1.554625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2103626 0.4179285 0.3347686 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 949.4819498974 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.88D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000462 -0.000401 -0.001389 Ang= 0.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.003591 0.003754 0.011806 Ang= -1.48 deg. 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) = -3069.61890946 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002531011 0.001147142 0.001388837 2 6 0.000134308 -0.000451966 -0.003351053 3 1 0.001205423 -0.000277359 0.001036712 4 6 0.000621143 -0.001476669 0.001534756 5 8 -0.000324309 0.000966800 0.000190076 6 8 -0.001547343 0.001386448 -0.000132229 7 1 0.000538614 -0.000455312 -0.000634607 8 35 -0.000296895 -0.002276269 -0.000339786 9 6 0.001075689 -0.000918550 -0.002383234 10 6 0.001686441 0.004061488 0.001245183 11 6 -0.002401604 0.003140955 0.001482002 12 6 -0.003095037 -0.000243368 0.002124535 13 6 -0.000560419 -0.003583844 0.000874320 14 6 0.001044757 -0.002581532 -0.002306624 15 1 -0.000419657 0.000391391 0.000009975 16 1 0.000236345 0.000689728 -0.000198662 17 1 0.000602820 0.000184198 -0.000429639 18 1 0.000260366 -0.000612295 -0.000276371 19 1 -0.000558975 -0.000823743 0.000229458 20 1 -0.000732677 0.001732756 -0.000063648 ------------------------------------------------------------------- Cartesian Forces: Max 0.004061488 RMS 0.001497021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004377026 RMS 0.001035314 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 7 ITU= 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00728 0.00148 0.01580 0.01662 0.02063 Eigenvalues --- 0.02120 0.02171 0.02177 0.02184 0.02189 Eigenvalues --- 0.02191 0.02201 0.02618 0.02887 0.03077 Eigenvalues --- 0.04632 0.07086 0.11041 0.13866 0.15098 Eigenvalues --- 0.15937 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16041 0.18419 0.20357 0.21485 0.21998 Eigenvalues --- 0.22018 0.23398 0.23686 0.24741 0.25190 Eigenvalues --- 0.28801 0.34176 0.34559 0.34871 0.34948 Eigenvalues --- 0.35087 0.35165 0.35176 0.35183 0.35347 Eigenvalues --- 0.41821 0.42522 0.45598 0.46812 0.46855 Eigenvalues --- 0.49104 0.51517 0.59386 1.02788 RFO step: Lambda=-8.52643728D-03 EMin=-7.28188037D-03 Quartic linear search produced a step of -0.01599. Iteration 1 RMS(Cart)= 0.12333934 RMS(Int)= 0.04939344 Iteration 2 RMS(Cart)= 0.12292914 RMS(Int)= 0.00502613 Iteration 3 RMS(Cart)= 0.00649593 RMS(Int)= 0.00047305 Iteration 4 RMS(Cart)= 0.00001921 RMS(Int)= 0.00047300 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77515 -0.00156 0.00001 -0.02849 -0.02828 2.74687 R2 4.00277 0.00112 -0.00017 0.12251 0.12169 4.12445 R3 2.80327 -0.00199 -0.00002 -0.02815 -0.02817 2.77510 R4 2.06126 0.00116 0.00003 0.00603 0.00606 2.06733 R5 2.05159 0.00156 0.00004 0.00853 0.00857 2.06016 R6 2.88413 0.00118 0.00000 0.01916 0.01915 2.90328 R7 3.85087 0.00104 0.00005 0.01707 0.01769 3.86856 R8 2.27395 0.00041 0.00002 -0.00663 -0.00661 2.26735 R9 2.51614 -0.00088 -0.00001 0.00009 0.00008 2.51621 R10 1.85278 -0.00091 -0.00002 -0.00198 -0.00200 1.85078 R11 2.65206 -0.00438 -0.00010 -0.00929 -0.00936 2.64270 R12 2.66707 -0.00268 -0.00008 -0.00112 -0.00118 2.66589 R13 2.64070 -0.00320 -0.00006 -0.01175 -0.01179 2.62891 R14 2.04761 0.00097 0.00002 0.00534 0.00536 2.05297 R15 2.64184 -0.00272 -0.00006 -0.00742 -0.00749 2.63434 R16 2.04882 0.00071 0.00001 0.00500 0.00502 2.05384 R17 2.64571 -0.00339 -0.00008 -0.00685 -0.00696 2.63875 R18 2.04899 0.00076 0.00001 0.00519 0.00520 2.05419 R19 2.63848 -0.00290 -0.00005 -0.01224 -0.01232 2.62616 R20 2.04910 0.00076 0.00001 0.00473 0.00474 2.05384 R21 2.05231 0.00054 0.00001 0.00405 0.00406 2.05637 A1 2.15104 -0.00012 -0.00009 0.03138 0.03137 2.18241 A2 1.98994 0.00005 -0.00009 0.02809 0.02796 2.01790 A3 2.03236 -0.00065 -0.00009 0.01922 0.01925 2.05161 A4 1.80132 0.00048 0.00003 0.01320 0.01360 1.81492 A5 2.07946 0.00006 0.00015 -0.05376 -0.05371 2.02575 A6 2.06864 0.00081 0.00005 0.00232 0.00228 2.07093 A7 2.06418 -0.00103 -0.00013 0.02012 0.01973 2.08391 A8 2.06289 0.00009 0.00009 -0.03328 -0.03325 2.02963 A9 1.89253 -0.00049 0.00002 -0.01678 -0.01708 1.87545 A10 1.92067 0.00040 0.00000 0.01080 0.00971 1.93038 A11 2.13482 -0.00019 -0.00008 0.01900 0.01664 2.15146 A12 1.90630 0.00174 0.00015 -0.01365 -0.01573 1.89057 A13 2.24205 -0.00155 -0.00007 -0.00591 -0.00814 2.23391 A14 1.90945 -0.00045 -0.00002 -0.00285 -0.00287 1.90659 A15 2.18792 -0.00055 -0.00007 0.01577 0.01539 2.20331 A16 1.99504 0.00012 0.00005 -0.01749 -0.01773 1.97732 A17 2.09994 0.00043 0.00002 0.00272 0.00245 2.10239 A18 2.08840 -0.00029 -0.00001 -0.00337 -0.00340 2.08499 A19 2.10237 -0.00014 0.00000 -0.00414 -0.00418 2.09819 A20 2.09239 0.00042 0.00002 0.00740 0.00737 2.09976 A21 2.09839 0.00028 0.00001 0.00149 0.00146 2.09985 A22 2.08478 -0.00024 -0.00001 -0.00127 -0.00127 2.08352 A23 2.10000 -0.00004 0.00000 -0.00023 -0.00021 2.09979 A24 2.09578 -0.00007 -0.00001 0.00234 0.00222 2.09800 A25 2.09422 0.00010 0.00001 -0.00158 -0.00154 2.09268 A26 2.09315 -0.00003 0.00000 -0.00087 -0.00085 2.09230 A27 2.10145 -0.00026 -0.00001 -0.00248 -0.00266 2.09879 A28 2.10140 0.00008 0.00000 0.00034 0.00033 2.10173 A29 2.08031 0.00018 0.00001 0.00203 0.00202 2.08233 A30 2.08216 -0.00010 0.00000 -0.00142 -0.00153 2.08063 A31 2.11129 0.00003 0.00000 -0.00149 -0.00153 2.10976 A32 2.08973 0.00008 0.00000 0.00284 0.00280 2.09253 D1 -0.09362 0.00007 0.00002 0.00167 0.00226 -0.09136 D2 2.60349 -0.00022 0.00007 -0.03279 -0.03272 2.57077 D3 -2.85766 0.00009 0.00007 -0.00292 -0.00301 -2.86067 D4 -0.16056 -0.00020 0.00012 -0.03738 -0.03799 -0.19854 D5 1.56502 -0.00129 0.00037 -0.42390 -0.42334 1.14169 D6 -1.60222 -0.00112 0.00032 -0.37858 -0.37810 -1.98033 D7 0.20437 -0.00120 0.00037 -0.41496 -0.41447 -0.21010 D8 -2.96288 -0.00103 0.00032 -0.36963 -0.36924 2.95107 D9 -1.97237 -0.00132 0.00026 -0.40131 -0.40131 -2.37368 D10 1.14357 -0.00115 0.00021 -0.35599 -0.35608 0.78750 D11 0.22380 -0.00016 -0.00023 -0.03752 -0.03765 0.18615 D12 -2.91302 0.00049 -0.00010 0.07706 0.07746 -2.83556 D13 2.92238 -0.00026 -0.00019 -0.06279 -0.06309 2.85929 D14 -0.21444 0.00040 -0.00006 0.05180 0.05202 -0.16242 D15 -1.17431 -0.00052 -0.00009 -0.10395 -0.10463 -1.27894 D16 1.97205 0.00014 0.00004 0.01063 0.01049 1.98254 D17 3.12185 -0.00026 -0.00002 -0.05303 -0.05223 3.06962 D18 -0.01459 0.00045 0.00012 0.07055 0.06984 0.05525 D19 3.13231 0.00015 -0.00010 0.05373 0.05400 -3.09688 D20 -0.00092 0.00023 -0.00008 0.06913 0.06929 0.06837 D21 0.01780 -0.00002 -0.00005 0.00614 0.00605 0.02385 D22 -3.11544 0.00006 -0.00003 0.02154 0.02135 -3.09409 D23 3.13941 -0.00024 0.00012 -0.07806 -0.07757 3.06184 D24 0.00201 -0.00020 0.00006 -0.05699 -0.05667 -0.05466 D25 -0.02641 -0.00010 0.00007 -0.03501 -0.03501 -0.06143 D26 3.11937 -0.00006 0.00001 -0.01394 -0.01411 3.10526 D27 -0.00180 0.00011 0.00001 0.01950 0.01958 0.01778 D28 -3.13785 0.00009 -0.00001 0.02157 0.02155 -3.11630 D29 3.13148 0.00002 -0.00001 0.00414 0.00422 3.13570 D30 -0.00457 0.00001 -0.00002 0.00621 0.00619 0.00162 D31 -0.00544 -0.00008 0.00000 -0.01616 -0.01622 -0.02167 D32 -3.13820 -0.00004 -0.00002 -0.00309 -0.00319 -3.14139 D33 3.13056 -0.00006 0.00002 -0.01824 -0.01822 3.11234 D34 -0.00220 -0.00003 0.00000 -0.00518 -0.00518 -0.00738 D35 -0.00338 -0.00004 0.00003 -0.01323 -0.01328 -0.01667 D36 -3.13855 0.00004 0.00000 0.00835 0.00833 -3.13022 D37 3.12938 -0.00008 0.00004 -0.02629 -0.02632 3.10306 D38 -0.00579 0.00000 0.00002 -0.00471 -0.00471 -0.01050 D39 0.01916 0.00012 -0.00006 0.03842 0.03838 0.05754 D40 -3.12657 0.00008 0.00000 0.01761 0.01768 -3.10889 D41 -3.12878 0.00004 -0.00004 0.01709 0.01700 -3.11178 D42 0.00867 0.00000 0.00002 -0.00372 -0.00370 0.00497 Item Value Threshold Converged? Maximum Force 0.004377 0.000450 NO RMS Force 0.001035 0.000300 NO Maximum Displacement 0.693668 0.001800 NO RMS Displacement 0.237722 0.001200 NO Predicted change in Energy=-6.997842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021577 0.178305 -0.033802 2 6 0 -0.065688 -0.088580 1.394387 3 1 0 0.858703 -0.360944 1.904126 4 6 0 -1.143465 0.588087 2.255139 5 8 0 -2.074683 1.187136 1.793014 6 8 0 -0.768537 0.513167 3.530587 7 1 0 -1.413457 0.998223 4.085572 8 35 0 -0.804711 -1.783428 0.515657 9 6 0 1.200728 0.218292 -0.846771 10 6 0 2.051576 -0.858920 -1.113885 11 6 0 3.205969 -0.649975 -1.861573 12 6 0 3.523896 0.626439 -2.323115 13 6 0 2.671891 1.701031 -2.060098 14 6 0 1.491698 1.502206 -1.353771 15 1 0 0.817203 2.337953 -1.178485 16 1 0 2.911050 2.695622 -2.427288 17 1 0 4.427522 0.782092 -2.906950 18 1 0 3.854001 -1.492472 -2.088474 19 1 0 1.801052 -1.854634 -0.758889 20 1 0 -0.888998 0.703951 -0.443770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453581 0.000000 3 H 2.195733 1.090190 0.000000 4 C 2.581823 1.536351 2.243333 0.000000 5 O 2.927498 2.412968 3.318681 1.199827 0.000000 6 O 3.657178 2.327970 2.461169 1.331522 2.275832 7 H 4.424798 3.200015 3.430561 1.895149 2.393476 8 Br 2.182567 2.047152 2.591959 2.960512 3.474006 9 C 1.468517 2.592444 2.831947 3.905615 4.316878 10 C 2.557416 3.371596 3.283187 4.863378 5.446322 11 C 3.800505 4.649750 4.446761 6.115365 6.679540 12 C 4.244073 5.216913 5.093893 6.538053 6.971440 13 C 3.698559 4.757154 4.822288 5.866588 6.135187 14 C 2.405210 3.536725 3.806035 4.561133 4.766613 15 H 2.584169 3.645165 4.097347 4.323890 4.303160 16 H 4.545983 5.587303 5.684705 6.542624 6.704029 17 H 5.330480 6.280805 6.098316 7.597415 8.033206 18 H 4.693962 5.428186 5.117912 6.940488 7.575985 19 H 2.824989 3.352650 3.195431 4.870465 5.548504 20 H 1.093982 2.164431 3.114654 2.713353 2.577308 6 7 8 9 10 6 O 0.000000 7 H 0.979393 0.000000 8 Br 3.790179 4.566448 0.000000 9 C 4.808972 5.636511 3.144022 0.000000 10 C 5.604175 6.518419 3.415918 1.398457 0.000000 11 C 6.798895 7.708708 4.798071 2.409295 1.391157 12 C 7.259726 8.098576 5.709897 2.782677 2.415834 13 C 6.671081 7.413047 5.555423 2.415574 2.798832 14 C 5.472094 6.187114 4.423081 1.410726 2.438427 15 H 5.293370 5.872053 4.741993 2.179469 3.427514 16 H 7.334762 7.999992 6.521479 3.400059 3.885678 17 H 8.277272 9.113678 6.758136 3.869679 3.398989 18 H 7.547469 8.489318 5.345068 3.392404 2.144749 19 H 5.532528 6.476161 2.901644 2.159892 1.086384 20 H 3.980756 4.569090 2.667331 2.182940 3.396851 11 12 13 14 15 11 C 0.000000 12 C 1.394034 0.000000 13 C 2.419066 1.396366 0.000000 14 C 2.797940 2.415869 1.389706 0.000000 15 H 3.885939 3.400830 2.150065 1.088183 0.000000 16 H 3.405882 2.160544 1.086848 2.142718 2.464068 17 H 2.153096 1.087029 2.154959 3.398528 4.294497 18 H 1.086845 2.157269 3.405385 3.884374 4.972161 19 H 2.154276 3.401575 3.885133 3.423150 4.326870 20 H 4.540047 4.797039 4.035668 2.670773 2.474043 16 17 18 19 20 16 H 0.000000 17 H 2.488245 0.000000 18 H 4.306284 2.484446 0.000000 19 H 4.971969 4.297073 2.472561 0.000000 20 H 4.726676 5.859928 5.479541 3.725859 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051088 0.314384 0.496211 2 6 0 1.096756 0.430201 -0.506816 3 1 0 0.823280 0.348474 -1.558978 4 6 0 2.355129 1.253775 -0.192810 5 8 0 2.617489 1.662443 0.904342 6 8 0 2.968123 1.535643 -1.340739 7 1 0 3.736455 2.116173 -1.162242 8 35 0 1.277765 -1.471124 0.230088 9 6 0 -1.384511 0.201208 0.208477 10 6 0 -2.015939 -0.863841 -0.441639 11 6 0 -3.383461 -0.800506 -0.689003 12 6 0 -4.115420 0.324216 -0.311421 13 6 0 -3.485570 1.385605 0.341713 14 6 0 -2.129303 1.319850 0.637515 15 1 0 -1.650929 2.137037 1.173709 16 1 0 -4.054935 2.259579 0.647050 17 1 0 -5.183727 0.366554 -0.507788 18 1 0 -3.877108 -1.639097 -1.173058 19 1 0 -1.446592 -1.742674 -0.730992 20 1 0 0.314264 0.669256 1.497011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1623749 0.4115819 0.3355488 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 944.0445635971 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.79D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.009286 0.000699 -0.012697 Ang= 1.80 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. 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) = -3069.62465999 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005925754 0.010601735 -0.006754763 2 6 -0.002954508 -0.011558140 0.005007475 3 1 -0.001122017 0.001143476 -0.001114875 4 6 0.013314818 0.006987465 -0.001724243 5 8 -0.006058139 -0.002104038 -0.003108602 6 8 -0.002464557 -0.002795177 0.001977163 7 1 -0.000174621 -0.000304598 -0.000208697 8 35 -0.002090357 -0.002463361 0.000964840 9 6 -0.009727037 0.001547013 0.001300246 10 6 0.004604480 -0.002988224 0.004725742 11 6 0.000180881 -0.005328050 0.001561397 12 6 0.001796027 0.002760899 -0.001803538 13 6 0.001357545 0.003351982 -0.000893272 14 6 -0.002251469 0.000682267 -0.004270632 15 1 0.000336402 -0.001129819 -0.000437402 16 1 0.000054149 -0.000981359 0.000264098 17 1 -0.000852400 -0.000064542 0.000504570 18 1 -0.000531261 0.000920072 0.000028116 19 1 -0.000015984 0.000481055 -0.000777309 20 1 0.000672294 0.001241343 0.004759687 ------------------------------------------------------------------- Cartesian Forces: Max 0.013314818 RMS 0.003952919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005545330 RMS 0.002072520 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.75D-03 DEPred=-7.00D-03 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 7.1352D-01 3.0046D+00 Trust test= 8.22D-01 RLast= 1.00D+00 DXMaxT set to 7.14D-01 ITU= 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04295 0.00098 0.00318 0.01663 0.02064 Eigenvalues --- 0.02121 0.02171 0.02178 0.02185 0.02189 Eigenvalues --- 0.02191 0.02198 0.02607 0.02838 0.03178 Eigenvalues --- 0.04637 0.06826 0.10826 0.12832 0.15027 Eigenvalues --- 0.15942 0.15983 0.15993 0.15996 0.15997 Eigenvalues --- 0.16038 0.17974 0.19509 0.21417 0.21955 Eigenvalues --- 0.22021 0.23347 0.23655 0.23934 0.25065 Eigenvalues --- 0.28363 0.33253 0.34433 0.34910 0.34939 Eigenvalues --- 0.35095 0.35171 0.35177 0.35187 0.35397 Eigenvalues --- 0.41747 0.42507 0.44964 0.46067 0.46824 Eigenvalues --- 0.47880 0.51521 0.59390 1.02331 RFO step: Lambda=-4.82991765D-02 EMin=-4.29516504D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.18811115 RMS(Int)= 0.02524017 Iteration 2 RMS(Cart)= 0.04367518 RMS(Int)= 0.00724530 Iteration 3 RMS(Cart)= 0.00145577 RMS(Int)= 0.00718555 Iteration 4 RMS(Cart)= 0.00002755 RMS(Int)= 0.00718553 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00718553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74687 0.00278 0.00000 0.08166 0.08256 2.82943 R2 4.12445 0.00456 0.00000 0.08992 0.09141 4.21587 R3 2.77510 -0.00433 0.00000 -0.04099 -0.04099 2.73411 R4 2.06733 -0.00172 0.00000 -0.04889 -0.04889 2.01843 R5 2.06016 -0.00176 0.00000 -0.05566 -0.05566 2.00450 R6 2.90328 -0.00416 0.00000 -0.11601 -0.11601 2.78727 R7 3.86856 -0.00175 0.00000 -0.12292 -0.12529 3.74327 R8 2.26735 0.00485 0.00000 0.03158 0.03158 2.29893 R9 2.51621 0.00111 0.00000 0.02857 0.02857 2.54478 R10 1.85078 -0.00015 0.00000 0.01017 0.01017 1.86095 R11 2.64270 0.00430 0.00000 0.09726 0.09731 2.74001 R12 2.66589 0.00239 0.00000 0.05901 0.05903 2.72491 R13 2.62891 -0.00003 0.00000 0.03702 0.03704 2.66595 R14 2.05297 -0.00069 0.00000 -0.02893 -0.02893 2.02403 R15 2.63434 0.00429 0.00000 0.08488 0.08485 2.71919 R16 2.05384 -0.00103 0.00000 -0.03563 -0.03563 2.01821 R17 2.63875 0.00130 0.00000 0.05152 0.05147 2.69022 R18 2.05419 -0.00099 0.00000 -0.03385 -0.03385 2.02034 R19 2.62616 0.00199 0.00000 0.05760 0.05759 2.68375 R20 2.05384 -0.00098 0.00000 -0.03319 -0.03319 2.02065 R21 2.05637 -0.00115 0.00000 -0.03356 -0.03356 2.02281 A1 2.18241 -0.00041 0.00000 -0.02043 -0.02386 2.15855 A2 2.01790 -0.00230 0.00000 -0.08626 -0.08616 1.93175 A3 2.05161 0.00016 0.00000 -0.02278 -0.02459 2.02702 A4 1.81492 -0.00078 0.00000 -0.03751 -0.04193 1.77299 A5 2.02575 0.00313 0.00000 0.13430 0.13394 2.15969 A6 2.07093 0.00213 0.00000 0.01664 0.01632 2.08725 A7 2.08391 -0.00555 0.00000 -0.14333 -0.14513 1.93878 A8 2.02963 0.00270 0.00000 0.08847 0.08650 2.11613 A9 1.87545 -0.00007 0.00000 0.02470 0.02245 1.89790 A10 1.93038 -0.00112 0.00000 -0.03606 -0.03361 1.89677 A11 2.15146 -0.00309 0.00000 -0.08165 -0.11496 2.03650 A12 1.89057 0.00343 0.00000 0.09513 0.05951 1.95008 A13 2.23391 0.00025 0.00000 0.04350 0.00184 2.23575 A14 1.90659 -0.00037 0.00000 0.02569 0.02569 1.93228 A15 2.20331 -0.00367 0.00000 -0.07108 -0.07116 2.13216 A16 1.97732 0.00410 0.00000 0.08194 0.08178 2.05909 A17 2.10239 -0.00044 0.00000 -0.01128 -0.01130 2.09109 A18 2.08499 0.00012 0.00000 0.00716 0.00724 2.09223 A19 2.09819 0.00008 0.00000 0.00758 0.00754 2.10573 A20 2.09976 -0.00020 0.00000 -0.01476 -0.01481 2.08495 A21 2.09985 -0.00033 0.00000 -0.01160 -0.01161 2.08824 A22 2.08352 0.00039 0.00000 0.01269 0.01268 2.09620 A23 2.09979 -0.00006 0.00000 -0.00115 -0.00116 2.09864 A24 2.09800 0.00067 0.00000 0.01318 0.01311 2.11110 A25 2.09268 -0.00025 0.00000 -0.00247 -0.00243 2.09025 A26 2.09230 -0.00042 0.00000 -0.01078 -0.01074 2.08156 A27 2.09879 -0.00053 0.00000 -0.00745 -0.00751 2.09129 A28 2.10173 -0.00003 0.00000 -0.00259 -0.00256 2.09917 A29 2.08233 0.00056 0.00000 0.01002 0.01005 2.09238 A30 2.08063 0.00050 0.00000 0.00937 0.00933 2.08996 A31 2.10976 -0.00051 0.00000 -0.00976 -0.00974 2.10002 A32 2.09253 0.00000 0.00000 0.00023 0.00023 2.09275 D1 -0.09136 0.00155 0.00000 0.12618 0.12256 0.03120 D2 2.57077 0.00067 0.00000 0.06376 0.06304 2.63381 D3 -2.86067 -0.00040 0.00000 0.01281 0.01587 -2.84480 D4 -0.19854 -0.00129 0.00000 -0.04961 -0.04364 -0.24218 D5 1.14169 -0.00507 0.00000 -0.30635 -0.30601 0.83568 D6 -1.98033 -0.00465 0.00000 -0.28173 -0.28126 -2.26159 D7 -0.21010 -0.00214 0.00000 -0.18231 -0.18528 -0.39538 D8 2.95107 -0.00172 0.00000 -0.15768 -0.16053 2.79054 D9 -2.37368 -0.00414 0.00000 -0.23448 -0.23203 -2.60570 D10 0.78750 -0.00372 0.00000 -0.20985 -0.20728 0.58022 D11 0.18615 0.00271 0.00000 0.24243 0.23565 0.42180 D12 -2.83556 -0.00222 0.00000 -0.23136 -0.22136 -3.05693 D13 2.85929 0.00176 0.00000 0.16417 0.15486 3.01415 D14 -0.16242 -0.00317 0.00000 -0.30962 -0.30215 -0.46457 D15 -1.27894 0.00280 0.00000 0.23551 0.22644 -1.05250 D16 1.98254 -0.00213 0.00000 -0.23828 -0.23058 1.75196 D17 3.06962 0.00276 0.00000 0.25996 0.27012 -2.94345 D18 0.05525 -0.00219 0.00000 -0.23196 -0.24212 -0.18687 D19 -3.09688 0.00057 0.00000 0.04282 0.04181 -3.05506 D20 0.06837 0.00064 0.00000 0.04424 0.04342 0.11179 D21 0.02385 0.00016 0.00000 0.01745 0.01756 0.04141 D22 -3.09409 0.00023 0.00000 0.01887 0.01917 -3.07492 D23 3.06184 -0.00070 0.00000 -0.04106 -0.04200 3.01984 D24 -0.05466 -0.00059 0.00000 -0.03397 -0.03474 -0.08939 D25 -0.06143 -0.00026 0.00000 -0.01718 -0.01707 -0.07850 D26 3.10526 -0.00015 0.00000 -0.01010 -0.00981 3.09545 D27 0.01778 -0.00005 0.00000 -0.00997 -0.01019 0.00759 D28 -3.11630 0.00002 0.00000 -0.00202 -0.00200 -3.11830 D29 3.13570 -0.00011 0.00000 -0.01109 -0.01147 3.12423 D30 0.00162 -0.00004 0.00000 -0.00314 -0.00329 -0.00167 D31 -0.02167 -0.00004 0.00000 0.00135 0.00144 -0.02023 D32 -3.14139 0.00000 0.00000 0.00476 0.00488 -3.13651 D33 3.11234 -0.00011 0.00000 -0.00662 -0.00670 3.10564 D34 -0.00738 -0.00006 0.00000 -0.00321 -0.00325 -0.01064 D35 -0.01667 -0.00003 0.00000 -0.00054 -0.00039 -0.01706 D36 -3.13022 0.00003 0.00000 0.00045 0.00041 -3.12981 D37 3.10306 -0.00007 0.00000 -0.00384 -0.00372 3.09934 D38 -0.01050 -0.00001 0.00000 -0.00286 -0.00291 -0.01341 D39 0.05754 0.00018 0.00000 0.00871 0.00861 0.06615 D40 -3.10889 0.00006 0.00000 0.00155 0.00123 -3.10767 D41 -3.11178 0.00012 0.00000 0.00754 0.00761 -3.10417 D42 0.00497 0.00000 0.00000 0.00038 0.00023 0.00520 Item Value Threshold Converged? Maximum Force 0.005545 0.000450 NO RMS Force 0.002073 0.000300 NO Maximum Displacement 0.821561 0.001800 NO RMS Displacement 0.212899 0.001200 NO Predicted change in Energy=-3.732476D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003582 0.385034 0.040256 2 6 0 0.026965 -0.108064 1.453807 3 1 0 0.938244 -0.452617 1.873353 4 6 0 -0.977865 0.591318 2.276417 5 8 0 -1.928217 1.070779 1.687418 6 8 0 -0.897709 0.233825 3.572261 7 1 0 -1.678689 0.563472 4.073440 8 35 0 -0.855220 -1.616916 0.521666 9 6 0 1.161712 0.390005 -0.826935 10 6 0 2.021658 -0.768247 -0.972904 11 6 0 3.196125 -0.678132 -1.749270 12 6 0 3.536297 0.567919 -2.383440 13 6 0 2.691717 1.707206 -2.259532 14 6 0 1.484200 1.613893 -1.517840 15 1 0 0.832879 2.460630 -1.449799 16 1 0 2.949650 2.624719 -2.744308 17 1 0 4.423465 0.636991 -2.976038 18 1 0 3.821037 -1.534781 -1.876722 19 1 0 1.762969 -1.701497 -0.515389 20 1 0 -0.878627 0.958015 -0.144831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497270 0.000000 3 H 2.221598 1.060738 0.000000 4 C 2.450756 1.474959 2.218949 0.000000 5 O 2.629683 2.294990 3.251447 1.216541 0.000000 6 O 3.648321 2.336612 2.593880 1.346639 2.305444 7 H 4.373607 3.197294 3.566673 1.929046 2.452086 8 Br 2.230942 1.980851 2.529657 2.823205 3.119936 9 C 1.446828 2.595671 2.837517 3.774800 4.041421 10 C 2.535583 3.209917 3.061795 4.626407 5.104982 11 C 3.811175 4.541834 4.274609 5.936316 6.413142 12 C 4.288103 5.243742 5.090350 6.487872 6.832691 13 C 3.776670 4.917824 4.981992 5.940191 6.109602 14 C 2.475881 3.730866 4.008581 4.637220 4.713092 15 H 2.686279 3.959623 4.420571 4.545086 4.404255 16 H 4.631339 5.799514 5.902418 6.690872 6.771153 17 H 5.356948 6.285527 6.070470 7.534238 7.891759 18 H 4.683318 5.246230 4.852282 6.693155 7.248859 19 H 2.785282 3.070907 2.818858 4.534683 5.114951 20 H 1.068108 2.124209 3.060060 2.450868 2.114590 6 7 8 9 10 6 O 0.000000 7 H 0.984773 0.000000 8 Br 3.568358 4.248210 0.000000 9 C 4.859890 5.666714 3.148725 0.000000 10 C 5.494122 6.397783 3.351180 1.449952 0.000000 11 C 6.775679 7.694761 4.738340 2.475975 1.410758 12 C 7.432523 8.299843 5.700752 2.844823 2.463551 13 C 7.004615 7.779146 5.600501 2.475534 2.869191 14 C 5.786813 6.509198 4.480022 1.441961 2.502081 15 H 5.759746 6.357149 4.833501 2.187140 3.473654 16 H 7.772875 8.494230 6.567731 3.444849 3.938433 17 H 8.447346 9.323992 6.721499 3.913908 3.428690 18 H 7.421991 8.369832 5.256082 3.446573 2.154583 19 H 5.247243 6.167045 2.817366 2.198397 1.071072 20 H 3.787028 4.311562 2.659893 2.225058 3.475246 11 12 13 14 15 11 C 0.000000 12 C 1.438934 0.000000 13 C 2.490910 1.423603 0.000000 14 C 2.870126 2.460575 1.420180 0.000000 15 H 3.940360 3.429652 2.163006 1.070426 0.000000 16 H 3.458276 2.169057 1.069283 2.161836 2.486644 17 H 2.177354 1.069117 2.158169 3.423443 4.306667 18 H 1.067992 2.181556 3.454329 3.937481 5.007461 19 H 2.150273 3.432864 3.940033 3.474828 4.365946 20 H 4.674912 4.965390 4.216705 2.810388 2.624890 16 17 18 19 20 16 H 0.000000 17 H 2.485336 0.000000 18 H 4.337448 2.507590 0.000000 19 H 5.009235 4.312953 2.473190 0.000000 20 H 4.918423 6.019217 5.594669 3.766741 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041432 0.506731 0.442711 2 6 0 1.081098 0.386735 -0.628043 3 1 0 0.785348 0.169601 -1.623307 4 6 0 2.236125 1.259692 -0.346326 5 8 0 2.419871 1.564137 0.817084 6 8 0 3.131599 1.241830 -1.351932 7 1 0 3.970927 1.678446 -1.078669 8 35 0 1.321037 -1.318455 0.351001 9 6 0 -1.372953 0.305751 0.213730 10 6 0 -1.882032 -0.842014 -0.511415 11 6 0 -3.260074 -0.937499 -0.797979 12 6 0 -4.149339 0.111878 -0.375432 13 6 0 -3.663026 1.235900 0.350323 14 6 0 -2.284949 1.319164 0.683314 15 1 0 -1.923381 2.148216 1.255810 16 1 0 -4.335330 2.004183 0.668310 17 1 0 -5.194681 0.039167 -0.587525 18 1 0 -3.642153 -1.791440 -1.313158 19 1 0 -1.225244 -1.632414 -0.813230 20 1 0 0.438768 1.004396 1.300213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958105 0.4034462 0.3445350 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.7906457417 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 5.92D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999363 0.032673 0.008063 -0.011873 Ang= 4.09 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. 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) = -3069.61222042 A.U. after 17 cycles NFock= 17 Conv=0.36D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036386097 -0.004237721 0.013938960 2 6 0.009307657 0.008182642 -0.038373761 3 1 0.017002210 -0.003655945 0.008188228 4 6 -0.047715597 -0.026402626 0.013396672 5 8 0.005115567 0.017585717 0.022532944 6 8 0.001974157 0.015614889 -0.006587843 7 1 0.003873859 0.000327692 -0.005111198 8 35 -0.010356866 -0.017795607 -0.001200432 9 6 0.012546395 -0.006981260 -0.013474644 10 6 0.015761087 0.033098578 -0.011177589 11 6 -0.023037252 0.034660964 0.002427908 12 6 -0.029679227 -0.004692620 0.019849340 13 6 -0.010159600 -0.032824179 0.017191885 14 6 0.017804999 -0.026793285 -0.006737312 15 1 -0.007036808 0.008429042 0.001461885 16 1 0.002409247 0.009629575 -0.004772508 17 1 0.010117057 0.000119486 -0.006195914 18 1 0.007103110 -0.009529503 -0.001689437 19 1 -0.003794372 -0.007786350 0.003987321 20 1 -0.007621722 0.013050510 -0.007654506 ------------------------------------------------------------------- Cartesian Forces: Max 0.047715597 RMS 0.016653746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041937867 RMS 0.010974003 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 DE= 1.24D-02 DEPred=-3.73D-02 R=-3.33D-01 Trust test=-3.33D-01 RLast= 9.95D-01 DXMaxT set to 3.57D-01 ITU= -1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69525. Iteration 1 RMS(Cart)= 0.14049475 RMS(Int)= 0.00834898 Iteration 2 RMS(Cart)= 0.01568937 RMS(Int)= 0.00149223 Iteration 3 RMS(Cart)= 0.00012563 RMS(Int)= 0.00148979 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00148979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82943 -0.00785 -0.05740 0.00000 -0.05761 2.77182 R2 4.21587 0.01095 -0.06356 0.00000 -0.06392 4.15195 R3 2.73411 -0.00691 0.02850 0.00000 0.02850 2.76261 R4 2.01843 0.01462 0.03399 0.00000 0.03399 2.05243 R5 2.00450 0.01903 0.03869 0.00000 0.03869 2.04320 R6 2.78727 0.04194 0.08066 0.00000 0.08066 2.86793 R7 3.74327 0.00850 0.08711 0.00000 0.08765 3.83092 R8 2.29893 -0.00797 -0.02196 0.00000 -0.02196 2.27697 R9 2.54478 -0.01515 -0.01986 0.00000 -0.01986 2.52492 R10 1.86095 -0.00556 -0.00707 0.00000 -0.00707 1.85388 R11 2.74001 -0.02637 -0.06766 0.00000 -0.06767 2.67235 R12 2.72491 -0.02442 -0.04104 0.00000 -0.04104 2.68387 R13 2.66595 -0.02492 -0.02575 0.00000 -0.02576 2.64019 R14 2.02403 0.00940 0.02012 0.00000 0.02012 2.04415 R15 2.71919 -0.02844 -0.05899 0.00000 -0.05899 2.66021 R16 2.01821 0.01200 0.02477 0.00000 0.02477 2.04298 R17 2.69022 -0.02496 -0.03578 0.00000 -0.03577 2.65445 R18 2.02034 0.01184 0.02353 0.00000 0.02353 2.04387 R19 2.68375 -0.02600 -0.04004 0.00000 -0.04003 2.64372 R20 2.02065 0.01101 0.02308 0.00000 0.02308 2.04373 R21 2.02281 0.01104 0.02333 0.00000 0.02333 2.04614 A1 2.15855 0.00208 0.01659 0.00000 0.01730 2.17585 A2 1.93175 0.00684 0.05990 0.00000 0.05993 1.99168 A3 2.02702 0.00381 0.01710 0.00000 0.01750 2.04452 A4 1.77299 0.00059 0.02915 0.00000 0.03009 1.80308 A5 2.15969 -0.00896 -0.09312 0.00000 -0.09311 2.06658 A6 2.08725 -0.01382 -0.01135 0.00000 -0.01128 2.07597 A7 1.93878 0.02667 0.10090 0.00000 0.10131 2.04009 A8 2.11613 -0.01236 -0.06014 0.00000 -0.05974 2.05639 A9 1.89790 0.00143 -0.01561 0.00000 -0.01511 1.88279 A10 1.89677 -0.00046 0.02337 0.00000 0.02285 1.91962 A11 2.03650 0.03143 0.07993 0.00000 0.08767 2.12416 A12 1.95008 -0.00700 -0.04137 0.00000 -0.03359 1.91648 A13 2.23575 -0.01715 -0.00128 0.00000 0.00655 2.24230 A14 1.93228 -0.00560 -0.01786 0.00000 -0.01786 1.91442 A15 2.13216 0.00947 0.04947 0.00000 0.04949 2.18165 A16 2.05909 -0.00906 -0.05685 0.00000 -0.05682 2.00227 A17 2.09109 -0.00042 0.00786 0.00000 0.00786 2.09895 A18 2.09223 -0.00065 -0.00503 0.00000 -0.00505 2.08718 A19 2.10573 -0.00111 -0.00525 0.00000 -0.00524 2.10049 A20 2.08495 0.00176 0.01030 0.00000 0.01031 2.09526 A21 2.08824 0.00175 0.00807 0.00000 0.00807 2.09631 A22 2.09620 -0.00062 -0.00882 0.00000 -0.00881 2.08739 A23 2.09864 -0.00113 0.00080 0.00000 0.00081 2.09944 A24 2.11110 -0.00111 -0.00911 0.00000 -0.00910 2.10201 A25 2.09025 -0.00020 0.00169 0.00000 0.00168 2.09193 A26 2.08156 0.00131 0.00747 0.00000 0.00746 2.08902 A27 2.09129 0.00071 0.00522 0.00000 0.00523 2.09652 A28 2.09917 0.00001 0.00178 0.00000 0.00178 2.10094 A29 2.09238 -0.00072 -0.00699 0.00000 -0.00699 2.08538 A30 2.08996 -0.00028 -0.00649 0.00000 -0.00648 2.08348 A31 2.10002 -0.00068 0.00677 0.00000 0.00677 2.10679 A32 2.09275 0.00095 -0.00016 0.00000 -0.00016 2.09260 D1 0.03120 -0.00006 -0.08521 0.00000 -0.08448 -0.05329 D2 2.63381 -0.00225 -0.04383 0.00000 -0.04371 2.59009 D3 -2.84480 0.00142 -0.01104 0.00000 -0.01166 -2.85646 D4 -0.24218 -0.00076 0.03034 0.00000 0.02911 -0.21308 D5 0.83568 -0.00397 0.21275 0.00000 0.21271 1.04839 D6 -2.26159 -0.00359 0.19555 0.00000 0.19547 -2.06611 D7 -0.39538 -0.00741 0.12882 0.00000 0.12944 -0.26595 D8 2.79054 -0.00703 0.11161 0.00000 0.11220 2.90273 D9 -2.60570 -0.00301 0.16132 0.00000 0.16079 -2.44491 D10 0.58022 -0.00263 0.14411 0.00000 0.14355 0.72377 D11 0.42180 -0.00281 -0.16384 0.00000 -0.16314 0.25866 D12 -3.05693 0.01238 0.15390 0.00000 0.15249 -2.90444 D13 3.01415 -0.00526 -0.10767 0.00000 -0.10640 2.90775 D14 -0.46457 0.00993 0.21007 0.00000 0.20923 -0.25534 D15 -1.05250 -0.01452 -0.15743 0.00000 -0.15623 -1.20873 D16 1.75196 0.00067 0.16031 0.00000 0.15940 1.91136 D17 -2.94345 -0.01569 -0.18780 0.00000 -0.19056 -3.13401 D18 -0.18687 0.01372 0.16834 0.00000 0.17109 -0.01578 D19 -3.05506 0.00023 -0.02907 0.00000 -0.02886 -3.08392 D20 0.11179 0.00073 -0.03019 0.00000 -0.03002 0.08177 D21 0.04141 -0.00036 -0.01221 0.00000 -0.01223 0.02918 D22 -3.07492 0.00014 -0.01332 0.00000 -0.01338 -3.08831 D23 3.01984 -0.00005 0.02920 0.00000 0.02940 3.04925 D24 -0.08939 0.00019 0.02415 0.00000 0.02431 -0.06508 D25 -0.07850 0.00005 0.01187 0.00000 0.01185 -0.06666 D26 3.09545 0.00029 0.00682 0.00000 0.00676 3.10220 D27 0.00759 0.00047 0.00709 0.00000 0.00713 0.01472 D28 -3.11830 0.00027 0.00139 0.00000 0.00139 -3.11691 D29 3.12423 -0.00007 0.00798 0.00000 0.00806 3.13228 D30 -0.00167 -0.00026 0.00228 0.00000 0.00232 0.00065 D31 -0.02023 -0.00026 -0.00100 0.00000 -0.00102 -0.02125 D32 -3.13651 -0.00035 -0.00340 0.00000 -0.00342 -3.13993 D33 3.10564 -0.00006 0.00466 0.00000 0.00468 3.11032 D34 -0.01064 -0.00015 0.00226 0.00000 0.00227 -0.00837 D35 -0.01706 -0.00011 0.00027 0.00000 0.00024 -0.01682 D36 -3.12981 -0.00008 -0.00029 0.00000 -0.00028 -3.13009 D37 3.09934 -0.00004 0.00258 0.00000 0.00256 3.10190 D38 -0.01341 -0.00001 0.00202 0.00000 0.00204 -0.01137 D39 0.06615 0.00020 -0.00599 0.00000 -0.00596 0.06018 D40 -3.10767 -0.00007 -0.00085 0.00000 -0.00078 -3.10845 D41 -3.10417 0.00018 -0.00529 0.00000 -0.00530 -3.10947 D42 0.00520 -0.00008 -0.00016 0.00000 -0.00012 0.00508 Item Value Threshold Converged? Maximum Force 0.041938 0.000450 NO RMS Force 0.010974 0.000300 NO Maximum Displacement 0.559357 0.001800 NO RMS Displacement 0.146873 0.001200 NO Predicted change in Energy=-3.927128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014594 0.241716 -0.014673 2 6 0 -0.037118 -0.092215 1.413417 3 1 0 0.884430 -0.385749 1.896752 4 6 0 -1.095698 0.589140 2.261002 5 8 0 -2.036734 1.154881 1.764792 6 8 0 -0.813500 0.424367 3.556554 7 1 0 -1.502481 0.859471 4.102826 8 35 0 -0.818854 -1.732996 0.515414 9 6 0 1.189706 0.270935 -0.842915 10 6 0 2.042706 -0.833216 -1.073230 11 6 0 3.204397 -0.661369 -1.830136 12 6 0 3.530966 0.607747 -2.344309 13 6 0 2.681913 1.704836 -2.123835 14 6 0 1.492250 1.538911 -1.406647 15 1 0 0.825499 2.380242 -1.265231 16 1 0 2.928416 2.677082 -2.528315 17 1 0 4.430480 0.735862 -2.931042 18 1 0 3.844761 -1.510182 -2.025656 19 1 0 1.788229 -1.810615 -0.685874 20 1 0 -0.890599 0.784705 -0.357287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466785 0.000000 3 H 2.203520 1.081215 0.000000 4 C 2.543264 1.517642 2.236961 0.000000 5 O 2.844190 2.382682 3.305170 1.204921 0.000000 6 O 3.664052 2.337234 2.508823 1.336129 2.289184 7 H 4.421451 3.207166 3.480614 1.905483 2.416422 8 Br 2.197116 2.027236 2.573781 2.918225 3.374020 9 C 1.461908 2.593840 2.833762 3.867639 4.241628 10 C 2.551176 3.325381 3.219103 4.794766 5.352450 11 C 3.804388 4.620821 4.398626 6.065641 6.609971 12 C 4.258189 5.228926 5.096841 6.528036 6.941422 13 C 3.722960 4.809851 4.875101 5.894228 6.139177 14 C 2.427114 3.598930 3.871202 4.588158 4.760172 15 H 2.615902 3.745971 4.201465 4.396972 4.344528 16 H 4.572823 5.656912 5.756738 6.594737 6.737995 17 H 5.339294 6.286451 6.094266 7.584029 8.003205 18 H 4.691248 5.376507 5.041150 6.869550 7.487458 19 H 2.812960 3.269834 3.084973 4.770738 5.424967 20 H 1.086097 2.152397 3.098610 2.633582 2.440057 6 7 8 9 10 6 O 0.000000 7 H 0.981032 0.000000 8 Br 3.728643 4.478589 0.000000 9 C 4.836497 5.661678 3.145650 0.000000 10 C 5.583397 6.498084 3.394395 1.414144 0.000000 11 C 6.807257 7.724487 4.778759 2.429563 1.397127 12 C 7.329952 8.183184 5.707717 2.801629 2.430419 13 C 6.791489 7.549510 5.571328 2.433826 2.820295 14 C 5.584985 6.307484 4.443074 1.420243 2.457876 15 H 5.455398 6.045516 4.774235 2.181782 3.441623 16 H 7.490147 8.179768 6.538740 3.413683 3.901788 17 H 8.347769 9.202750 6.747505 3.883175 3.408069 18 H 7.523492 8.471513 5.315636 3.408896 2.147743 19 H 5.455486 6.394512 2.871585 2.171577 1.081718 20 H 3.931150 4.502511 2.665628 2.197148 3.425568 11 12 13 14 15 11 C 0.000000 12 C 1.407720 0.000000 13 C 2.440937 1.404672 0.000000 14 C 2.819933 2.429534 1.398995 0.000000 15 H 3.902521 3.409648 2.153984 1.082771 0.000000 16 H 3.421824 2.163116 1.081495 2.148522 2.470983 17 H 2.160446 1.081570 2.155918 3.406150 4.298232 18 H 1.081100 2.164632 3.420262 3.900569 4.982929 19 H 2.153053 3.411161 3.901897 3.438960 4.338869 20 H 4.585783 4.850753 4.090254 2.710711 2.512985 16 17 18 19 20 16 H 0.000000 17 H 2.487312 0.000000 18 H 4.315731 2.491486 0.000000 19 H 4.983377 4.301955 2.472771 0.000000 20 H 4.783234 5.911047 5.520289 3.744299 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047242 0.372012 0.484686 2 6 0 1.092295 0.420713 -0.543395 3 1 0 0.811856 0.300738 -1.580692 4 6 0 2.321210 1.255706 -0.233888 5 8 0 2.564608 1.634130 0.883872 6 8 0 3.032261 1.445444 -1.349077 7 1 0 3.829714 1.979438 -1.145749 8 35 0 1.288606 -1.427566 0.265933 9 6 0 -1.382203 0.233436 0.211451 10 6 0 -1.976780 -0.857071 -0.464624 11 6 0 -3.349113 -0.841216 -0.726186 12 6 0 -4.130044 0.262463 -0.334122 13 6 0 -3.543922 1.343756 0.344384 14 6 0 -2.179756 1.322141 0.653854 15 1 0 -1.738063 2.143523 1.203973 16 1 0 -4.146802 2.186360 0.654520 17 1 0 -5.192340 0.269796 -0.537266 18 1 0 -3.807873 -1.684971 -1.222568 19 1 0 -1.379140 -1.709428 -0.758609 20 1 0 0.352940 0.771108 1.447431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2001219 0.4081167 0.3376776 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 946.1774928640 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 5.11D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009104 0.002737 -0.003109 Ang= 1.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999670 -0.023573 -0.005326 0.008723 Ang= -2.94 deg. 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) = -3069.62716522 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014003481 0.007630671 0.002583494 2 6 -0.000531446 -0.005696139 -0.008374648 3 1 0.003960771 -0.000005704 0.001850200 4 6 -0.004965389 -0.002554018 0.004291382 5 8 0.000706371 0.001976645 0.003358847 6 8 -0.001688635 0.002588352 -0.003035612 7 1 0.000899899 -0.000418446 -0.001958249 8 35 -0.004445729 -0.006496289 0.000738410 9 6 -0.002497761 -0.001205534 -0.004220419 10 6 0.007438348 0.009223008 0.001041255 11 6 -0.006917968 0.007444620 0.002678955 12 6 -0.008115823 -0.000584031 0.004867807 13 6 -0.002000580 -0.008498945 0.003794965 14 6 0.003833845 -0.007846168 -0.005930178 15 1 -0.001858583 0.001521682 0.000346216 16 1 0.000676730 0.002252094 -0.000901255 17 1 0.002350668 0.000163837 -0.001446464 18 1 0.001694950 -0.002061157 -0.000723749 19 1 -0.001135851 -0.002051332 0.000397394 20 1 -0.001407298 0.004616855 0.000641648 ------------------------------------------------------------------- Cartesian Forces: Max 0.014003481 RMS 0.004398188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007877008 RMS 0.002610738 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 ITU= 0 -1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.00273 0.01662 0.02064 0.02122 Eigenvalues --- 0.02171 0.02177 0.02185 0.02189 0.02191 Eigenvalues --- 0.02197 0.02590 0.02761 0.03147 0.04512 Eigenvalues --- 0.05017 0.06912 0.11448 0.13680 0.14980 Eigenvalues --- 0.15979 0.15984 0.15994 0.15996 0.16008 Eigenvalues --- 0.16042 0.18792 0.19820 0.21937 0.22002 Eigenvalues --- 0.22140 0.23389 0.23741 0.25122 0.25466 Eigenvalues --- 0.29655 0.34127 0.34436 0.34926 0.35054 Eigenvalues --- 0.35153 0.35175 0.35181 0.35336 0.35842 Eigenvalues --- 0.41819 0.42568 0.45901 0.46612 0.46894 Eigenvalues --- 0.51501 0.55534 0.60072 1.02987 RFO step: Lambda=-1.04057300D-02 EMin= 7.70369529D-04 Quartic linear search produced a step of -0.01373. Iteration 1 RMS(Cart)= 0.11065081 RMS(Int)= 0.03695654 Iteration 2 RMS(Cart)= 0.09335047 RMS(Int)= 0.00282757 Iteration 3 RMS(Cart)= 0.00388948 RMS(Int)= 0.00027348 Iteration 4 RMS(Cart)= 0.00000872 RMS(Int)= 0.00027347 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77182 -0.00205 -0.00034 -0.00212 -0.00225 2.76958 R2 4.15195 0.00673 -0.00038 0.19323 0.19238 4.34432 R3 2.76261 -0.00535 0.00017 -0.05098 -0.05080 2.71180 R4 2.05243 0.00324 0.00020 -0.00416 -0.00395 2.04847 R5 2.04320 0.00420 0.00023 -0.00217 -0.00194 2.04126 R6 2.86793 0.00573 0.00049 -0.00686 -0.00637 2.86156 R7 3.83092 0.00043 0.00052 -0.02100 -0.02010 3.81082 R8 2.27697 -0.00100 -0.00013 0.00482 0.00469 2.28166 R9 2.52492 -0.00529 -0.00012 0.00128 0.00116 2.52608 R10 1.85388 -0.00190 -0.00004 -0.00187 -0.00191 1.85197 R11 2.67235 -0.00621 -0.00041 0.01751 0.01714 2.68948 R12 2.68387 -0.00640 -0.00025 0.00982 0.00958 2.69345 R13 2.64019 -0.00788 -0.00015 -0.01057 -0.01071 2.62948 R14 2.04415 0.00226 0.00012 0.00038 0.00050 2.04465 R15 2.66021 -0.00659 -0.00036 0.01311 0.01273 2.67293 R16 2.04298 0.00275 0.00015 -0.00023 -0.00008 2.04290 R17 2.65445 -0.00719 -0.00022 0.00053 0.00028 2.65473 R18 2.04387 0.00276 0.00014 0.00009 0.00024 2.04411 R19 2.64372 -0.00698 -0.00024 -0.00151 -0.00176 2.64196 R20 2.04373 0.00252 0.00014 -0.00062 -0.00048 2.04325 R21 2.04614 0.00237 0.00014 -0.00165 -0.00151 2.04463 A1 2.17585 0.00056 0.00009 0.01940 0.01877 2.19462 A2 1.99168 0.00026 0.00036 0.00072 0.00096 1.99264 A3 2.04452 0.00150 0.00010 0.01920 0.02027 2.06478 A4 1.80308 -0.00066 0.00016 -0.00323 -0.00359 1.79949 A5 2.06658 -0.00056 -0.00056 -0.00521 -0.00612 2.06046 A6 2.07597 -0.00097 -0.00007 0.00794 0.00712 2.08309 A7 2.04009 0.00077 0.00060 -0.02765 -0.02790 2.01219 A8 2.05639 -0.00033 -0.00037 -0.00793 -0.00877 2.04762 A9 1.88279 0.00031 -0.00010 -0.01474 -0.01566 1.86713 A10 1.91962 -0.00182 0.00015 -0.00628 -0.00592 1.91370 A11 2.12416 0.00383 0.00037 0.00103 0.00090 2.12507 A12 1.91648 -0.00018 -0.00036 0.00760 0.00675 1.92323 A13 2.24230 -0.00362 -0.00012 -0.00743 -0.00803 2.23427 A14 1.91442 -0.00202 -0.00011 -0.01148 -0.01158 1.90283 A15 2.18165 0.00030 0.00030 -0.01316 -0.01307 2.16857 A16 2.00227 -0.00002 -0.00034 0.01626 0.01566 2.01793 A17 2.09895 -0.00029 0.00005 -0.00400 -0.00413 2.09482 A18 2.08718 -0.00014 -0.00003 -0.00004 -0.00006 2.08713 A19 2.10049 -0.00027 -0.00003 -0.00266 -0.00273 2.09776 A20 2.09526 0.00041 0.00006 0.00243 0.00244 2.09770 A21 2.09631 0.00037 0.00005 -0.00223 -0.00219 2.09412 A22 2.08739 0.00004 -0.00005 0.00461 0.00456 2.09195 A23 2.09944 -0.00041 0.00000 -0.00239 -0.00238 2.09707 A24 2.10201 0.00005 -0.00006 0.00711 0.00698 2.10899 A25 2.09193 -0.00021 0.00001 -0.00416 -0.00412 2.08781 A26 2.08902 0.00015 0.00005 -0.00308 -0.00301 2.08601 A27 2.09652 -0.00017 0.00003 -0.00644 -0.00648 2.09004 A28 2.10094 0.00001 0.00001 -0.00070 -0.00069 2.10025 A29 2.08538 0.00016 -0.00004 0.00680 0.00675 2.09213 A30 2.08348 0.00017 -0.00004 0.00393 0.00383 2.08732 A31 2.10679 -0.00055 0.00004 -0.00821 -0.00819 2.09859 A32 2.09260 0.00037 0.00000 0.00390 0.00386 2.09645 D1 -0.05329 0.00118 -0.00052 0.04326 0.04334 -0.00995 D2 2.59009 -0.00001 -0.00027 -0.01683 -0.01687 2.57322 D3 -2.85646 0.00042 -0.00006 -0.00506 -0.00473 -2.86118 D4 -0.21308 -0.00076 0.00020 -0.06515 -0.06493 -0.27801 D5 1.04839 -0.00483 0.00128 -0.39941 -0.39812 0.65028 D6 -2.06611 -0.00442 0.00118 -0.36066 -0.35941 -2.42553 D7 -0.26595 -0.00392 0.00077 -0.33848 -0.33781 -0.60376 D8 2.90273 -0.00351 0.00066 -0.29973 -0.29911 2.60362 D9 -2.44491 -0.00388 0.00098 -0.34787 -0.34688 -2.79180 D10 0.72377 -0.00348 0.00088 -0.30912 -0.30818 0.41559 D11 0.25866 0.00043 -0.00100 0.04237 0.04142 0.30008 D12 -2.90444 0.00223 0.00095 0.09672 0.09780 -2.80664 D13 2.90775 -0.00093 -0.00067 -0.01230 -0.01271 2.89504 D14 -0.25534 0.00087 0.00128 0.04205 0.04367 -0.21167 D15 -1.20873 -0.00237 -0.00096 -0.04458 -0.04598 -1.25471 D16 1.91136 -0.00058 0.00098 0.00977 0.01040 1.92176 D17 -3.13401 -0.00116 -0.00109 -0.02094 -0.02190 3.12728 D18 -0.01578 0.00092 0.00098 0.03828 0.03911 0.02333 D19 -3.08392 0.00047 -0.00018 0.04630 0.04576 -3.03816 D20 0.08177 0.00068 -0.00018 0.05911 0.05861 0.14038 D21 0.02918 0.00005 -0.00007 0.00583 0.00573 0.03491 D22 -3.08831 0.00025 -0.00008 0.01864 0.01858 -3.06973 D23 3.04925 -0.00059 0.00017 -0.06323 -0.06339 2.98586 D24 -0.06508 -0.00041 0.00014 -0.04699 -0.04715 -0.11223 D25 -0.06666 -0.00022 0.00007 -0.02631 -0.02627 -0.09292 D26 3.10220 -0.00004 0.00004 -0.01007 -0.01004 3.09217 D27 0.01472 0.00010 0.00004 0.01278 0.01273 0.02745 D28 -3.11691 0.00011 0.00001 0.01373 0.01372 -3.10320 D29 3.13228 -0.00011 0.00005 -0.00006 -0.00020 3.13209 D30 0.00065 -0.00010 0.00001 0.00089 0.00080 0.00144 D31 -0.02125 -0.00011 -0.00001 -0.01161 -0.01160 -0.03285 D32 -3.13993 -0.00009 -0.00002 -0.00472 -0.00472 3.13854 D33 3.11032 -0.00011 0.00003 -0.01252 -0.01256 3.09776 D34 -0.00837 -0.00009 0.00001 -0.00563 -0.00567 -0.01404 D35 -0.01682 -0.00006 0.00000 -0.00889 -0.00885 -0.02566 D36 -3.13009 0.00000 0.00000 0.00485 0.00479 -3.12530 D37 3.10190 -0.00008 0.00002 -0.01579 -0.01574 3.08616 D38 -0.01137 -0.00002 0.00001 -0.00205 -0.00211 -0.01348 D39 0.06018 0.00022 -0.00004 0.02757 0.02749 0.08768 D40 -3.10845 0.00002 -0.00001 0.01128 0.01109 -3.09736 D41 -3.10947 0.00015 -0.00003 0.01383 0.01380 -3.09567 D42 0.00508 -0.00004 0.00000 -0.00246 -0.00260 0.00247 Item Value Threshold Converged? Maximum Force 0.007877 0.000450 NO RMS Force 0.002611 0.000300 NO Maximum Displacement 0.590923 0.001800 NO RMS Displacement 0.198341 0.001200 NO Predicted change in Energy=-9.333935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001801 0.354504 -0.010964 2 6 0 -0.100729 -0.211162 1.337445 3 1 0 0.759969 -0.698452 1.771669 4 6 0 -1.033654 0.520810 2.279189 5 8 0 -1.867277 1.294500 1.873848 6 8 0 -0.749137 0.206851 3.547008 7 1 0 -1.353243 0.699101 4.141301 8 35 0 -1.127775 -1.621293 0.325826 9 6 0 1.167156 0.338153 -0.843167 10 6 0 2.085095 -0.747182 -0.913665 11 6 0 3.252489 -0.612254 -1.658748 12 6 0 3.536515 0.609400 -2.312640 13 6 0 2.633952 1.684330 -2.254060 14 6 0 1.424944 1.538424 -1.567333 15 1 0 0.707554 2.348246 -1.552978 16 1 0 2.852281 2.609428 -2.769431 17 1 0 4.447110 0.708796 -2.887969 18 1 0 3.935577 -1.445745 -1.744597 19 1 0 1.860231 -1.683017 -0.419362 20 1 0 -0.795083 1.050113 -0.259764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465596 0.000000 3 H 2.206080 1.080187 0.000000 4 C 2.517376 1.514270 2.227389 0.000000 5 O 2.813558 2.382318 3.299200 1.207404 0.000000 6 O 3.638609 2.340371 2.499761 1.336744 2.287505 7 H 4.380234 3.202964 3.469003 1.897731 2.400015 8 Br 2.298916 2.016597 2.550623 2.900534 3.383059 9 C 1.435023 2.581540 2.842132 3.824400 4.183845 10 C 2.526602 3.183181 2.994887 4.639905 5.249756 11 C 3.773622 4.514656 4.241208 5.929773 6.505917 12 C 4.228755 5.217854 5.108940 6.479135 6.870009 13 C 3.707710 4.895946 5.039440 5.946046 6.119858 14 C 2.420651 3.718396 4.073664 4.677176 4.768642 15 H 2.618397 3.944419 4.509810 4.588772 4.413986 16 H 4.565042 5.791582 5.995116 6.704579 6.750059 17 H 5.309943 6.275611 6.106355 7.534828 7.930286 18 H 4.663617 5.226370 4.796567 6.689653 7.367171 19 H 2.790241 3.016304 2.642075 4.529195 5.293272 20 H 1.084006 2.150353 3.098771 2.604488 2.400338 6 7 8 9 10 6 O 0.000000 7 H 0.980020 0.000000 8 Br 3.723103 4.471344 0.000000 9 C 4.791978 5.597108 3.236153 0.000000 10 C 5.370350 6.282244 3.552878 1.423213 0.000000 11 C 6.616936 7.521502 4.913594 2.432501 1.391461 12 C 7.270787 8.097601 5.804576 2.801212 2.429829 13 C 6.876091 7.600595 5.633254 2.440144 2.830221 14 C 5.714560 6.404005 4.481544 1.425314 2.467200 15 H 5.719910 6.276255 4.759787 2.180720 3.447900 16 H 7.657675 8.312279 6.581827 3.421816 3.911428 17 H 8.286245 9.113442 6.843766 3.882871 3.405416 18 H 7.258010 8.198523 5.473116 3.414531 2.145395 19 H 5.110039 6.066346 3.080145 2.178323 1.081983 20 H 3.899322 4.450182 2.754997 2.167402 3.457352 11 12 13 14 15 11 C 0.000000 12 C 1.414456 0.000000 13 C 2.451792 1.404822 0.000000 14 C 2.823774 2.424315 1.398065 0.000000 15 H 3.905438 3.406420 2.154835 1.081973 0.000000 16 H 3.431183 2.162625 1.081240 2.151599 2.479481 17 H 2.164088 1.081695 2.154309 3.400860 4.295845 18 H 1.081058 2.169227 3.427995 3.903840 4.985100 19 H 2.149650 3.413153 3.912006 3.447462 4.343366 20 H 4.593851 4.813655 4.017180 2.622347 2.369699 16 17 18 19 20 16 H 0.000000 17 H 2.483935 0.000000 18 H 4.320676 2.492191 0.000000 19 H 4.993202 4.301945 2.473784 0.000000 20 H 4.693949 5.874057 5.550962 3.813943 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001005 0.413004 0.454779 2 6 0 1.068549 0.366657 -0.548303 3 1 0 0.817872 0.164522 -1.579374 4 6 0 2.243086 1.285700 -0.285933 5 8 0 2.442895 1.766403 0.803482 6 8 0 2.934324 1.484243 -1.412723 7 1 0 3.681352 2.090658 -1.226581 8 35 0 1.390204 -1.415084 0.339729 9 6 0 -1.398072 0.221532 0.199408 10 6 0 -1.920507 -0.710995 -0.740267 11 6 0 -3.287171 -0.731009 -1.001021 12 6 0 -4.142996 0.193976 -0.358641 13 6 0 -3.637815 1.114196 0.574908 14 6 0 -2.277783 1.098476 0.898405 15 1 0 -1.889808 1.776968 1.646596 16 1 0 -4.301681 1.807673 1.072354 17 1 0 -5.204106 0.175065 -0.567815 18 1 0 -3.693586 -1.460962 -1.687083 19 1 0 -1.264007 -1.422739 -1.223087 20 1 0 0.289298 0.882371 1.388401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1727350 0.3985562 0.3401221 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 941.4132673404 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 5.23D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 -0.013658 0.000547 -0.015362 Ang= -2.36 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. 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) = -3069.63784475 A.U. after 16 cycles NFock= 16 Conv=0.64D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020040027 0.011012425 0.002571618 2 6 -0.004490245 -0.009250951 -0.012251177 3 1 0.004957971 0.000889597 0.002368250 4 6 -0.002872179 0.006095416 0.004484085 5 8 0.001180367 -0.002453515 0.004755716 6 8 -0.002880585 0.001273716 -0.003669220 7 1 0.000463467 -0.000416120 -0.000891458 8 35 -0.006449704 -0.008149663 0.000534841 9 6 -0.003975710 -0.001635846 -0.002412571 10 6 0.007333102 0.009145075 -0.001011337 11 6 -0.007351426 0.007097910 0.001204042 12 6 -0.008519678 -0.001620157 0.004765830 13 6 -0.003983576 -0.008183111 0.003989205 14 6 0.006825481 -0.007266481 -0.004550380 15 1 -0.002070391 0.001913633 0.000549624 16 1 0.000602047 0.002195868 -0.001099421 17 1 0.002717509 0.000135811 -0.001080552 18 1 0.002133436 -0.001746080 -0.000156357 19 1 -0.001151410 -0.002298310 0.000925943 20 1 -0.002508502 0.003260784 0.000973318 ------------------------------------------------------------------- Cartesian Forces: Max 0.020040027 RMS 0.005301351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008693129 RMS 0.002838204 Search for a local minimum. Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.07D-02 DEPred=-9.33D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-01 DXNew= 6.0000D-01 2.6654D+00 Trust test= 1.14D+00 RLast= 8.88D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00180 0.01686 0.02097 0.02144 Eigenvalues --- 0.02172 0.02184 0.02187 0.02190 0.02197 Eigenvalues --- 0.02207 0.02600 0.02848 0.03613 0.04603 Eigenvalues --- 0.05579 0.08472 0.11464 0.13566 0.14914 Eigenvalues --- 0.15863 0.15983 0.15989 0.15995 0.16032 Eigenvalues --- 0.16268 0.18773 0.19733 0.21917 0.21988 Eigenvalues --- 0.22810 0.23292 0.23924 0.24167 0.25713 Eigenvalues --- 0.28968 0.32800 0.34216 0.34550 0.34922 Eigenvalues --- 0.35091 0.35137 0.35176 0.35181 0.35416 Eigenvalues --- 0.41797 0.42174 0.42801 0.46151 0.46642 Eigenvalues --- 0.47655 0.51711 0.59339 1.04551 RFO step: Lambda=-1.31787447D-02 EMin= 2.49819662D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11774201 RMS(Int)= 0.03291655 Iteration 2 RMS(Cart)= 0.07881050 RMS(Int)= 0.00206895 Iteration 3 RMS(Cart)= 0.00312182 RMS(Int)= 0.00062106 Iteration 4 RMS(Cart)= 0.00000594 RMS(Int)= 0.00062106 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76958 -0.00205 0.00000 -0.01404 -0.01329 2.75628 R2 4.34432 0.00869 0.00000 0.29465 0.29281 4.63713 R3 2.71180 -0.00668 0.00000 -0.07674 -0.07674 2.63506 R4 2.04847 0.00370 0.00000 0.01285 0.01285 2.06133 R5 2.04126 0.00450 0.00000 0.01932 0.01932 2.06058 R6 2.86156 0.00763 0.00000 0.03193 0.03193 2.89349 R7 3.81082 0.00102 0.00000 -0.01934 -0.01764 3.79318 R8 2.28166 -0.00398 0.00000 0.00202 0.00202 2.28368 R9 2.52608 -0.00506 0.00000 -0.01574 -0.01574 2.51034 R10 1.85197 -0.00103 0.00000 -0.00784 -0.00784 1.84413 R11 2.68948 -0.00529 0.00000 -0.00320 -0.00319 2.68629 R12 2.69345 -0.00578 0.00000 -0.01275 -0.01275 2.68071 R13 2.62948 -0.00818 0.00000 -0.03920 -0.03920 2.59028 R14 2.04465 0.00265 0.00000 0.01228 0.01228 2.05694 R15 2.67293 -0.00716 0.00000 -0.01188 -0.01189 2.66104 R16 2.04290 0.00271 0.00000 0.01405 0.01405 2.05695 R17 2.65473 -0.00622 0.00000 -0.02413 -0.02414 2.63059 R18 2.04411 0.00288 0.00000 0.01434 0.01434 2.05845 R19 2.64196 -0.00823 0.00000 -0.02808 -0.02808 2.61388 R20 2.04325 0.00252 0.00000 0.01232 0.01232 2.05556 R21 2.04463 0.00281 0.00000 0.01140 0.01140 2.05603 A1 2.19462 0.00012 0.00000 0.02374 0.02267 2.21729 A2 1.99264 -0.00016 0.00000 0.00627 0.00491 1.99755 A3 2.06478 0.00083 0.00000 0.02233 0.02354 2.08833 A4 1.79949 -0.00134 0.00000 -0.00960 -0.00911 1.79038 A5 2.06046 0.00065 0.00000 -0.00757 -0.00875 2.05171 A6 2.08309 -0.00209 0.00000 -0.01021 -0.01203 2.07105 A7 2.01219 0.00228 0.00000 -0.01537 -0.01757 1.99463 A8 2.04762 -0.00127 0.00000 -0.02458 -0.02598 2.02164 A9 1.86713 0.00076 0.00000 -0.00970 -0.01068 1.85645 A10 1.91370 -0.00200 0.00000 -0.01881 -0.02057 1.89313 A11 2.12507 0.00466 0.00000 0.02847 0.02771 2.15278 A12 1.92323 -0.00089 0.00000 0.00123 0.00054 1.92377 A13 2.23427 -0.00373 0.00000 -0.03198 -0.03258 2.20169 A14 1.90283 -0.00063 0.00000 -0.02978 -0.02978 1.87305 A15 2.16857 -0.00109 0.00000 -0.01314 -0.01324 2.15533 A16 2.01793 0.00143 0.00000 0.01810 0.01794 2.03587 A17 2.09482 -0.00035 0.00000 -0.00656 -0.00664 2.08818 A18 2.08713 -0.00003 0.00000 0.00021 0.00022 2.08735 A19 2.09776 -0.00040 0.00000 -0.00540 -0.00543 2.09234 A20 2.09770 0.00043 0.00000 0.00479 0.00474 2.10244 A21 2.09412 0.00001 0.00000 -0.00113 -0.00112 2.09300 A22 2.09195 0.00042 0.00000 0.00695 0.00695 2.09890 A23 2.09707 -0.00043 0.00000 -0.00582 -0.00583 2.09123 A24 2.10899 0.00048 0.00000 0.00790 0.00789 2.11688 A25 2.08781 -0.00055 0.00000 -0.00717 -0.00716 2.08065 A26 2.08601 0.00007 0.00000 -0.00070 -0.00069 2.08531 A27 2.09004 -0.00009 0.00000 -0.00755 -0.00754 2.08249 A28 2.10025 0.00002 0.00000 -0.00051 -0.00051 2.09974 A29 2.09213 0.00008 0.00000 0.00803 0.00803 2.10016 A30 2.08732 0.00000 0.00000 0.00599 0.00598 2.09329 A31 2.09859 -0.00054 0.00000 -0.01384 -0.01386 2.08474 A32 2.09645 0.00054 0.00000 0.00743 0.00741 2.10386 D1 -0.00995 0.00305 0.00000 0.09405 0.09489 0.08495 D2 2.57322 0.00074 0.00000 -0.00449 -0.00437 2.56886 D3 -2.86118 0.00049 0.00000 0.00600 0.00592 -2.85527 D4 -0.27801 -0.00182 0.00000 -0.09254 -0.09335 -0.37136 D5 0.65028 -0.00517 0.00000 -0.39523 -0.39562 0.25465 D6 -2.42553 -0.00513 0.00000 -0.36699 -0.36730 -2.79283 D7 -0.60376 -0.00317 0.00000 -0.30129 -0.30081 -0.90458 D8 2.60362 -0.00313 0.00000 -0.27305 -0.27249 2.33113 D9 -2.79180 -0.00264 0.00000 -0.30179 -0.30199 -3.09379 D10 0.41559 -0.00260 0.00000 -0.27355 -0.27367 0.14192 D11 0.30008 0.00254 0.00000 0.01985 0.01997 0.32005 D12 -2.80664 0.00155 0.00000 0.08516 0.08599 -2.72065 D13 2.89504 -0.00003 0.00000 -0.07190 -0.07181 2.82323 D14 -0.21167 -0.00102 0.00000 -0.00658 -0.00580 -0.21748 D15 -1.25471 -0.00163 0.00000 -0.11910 -0.12036 -1.37507 D16 1.92176 -0.00262 0.00000 -0.05379 -0.05435 1.86741 D17 3.12728 0.00069 0.00000 -0.03419 -0.03312 3.09416 D18 0.02333 -0.00060 0.00000 0.03470 0.03362 0.05696 D19 -3.03816 -0.00009 0.00000 0.03435 0.03406 -3.00411 D20 0.14038 0.00006 0.00000 0.04661 0.04634 0.18672 D21 0.03491 -0.00007 0.00000 0.00579 0.00578 0.04069 D22 -3.06973 0.00008 0.00000 0.01805 0.01806 -3.05167 D23 2.98586 0.00027 0.00000 -0.04115 -0.04138 2.94448 D24 -0.11223 0.00010 0.00000 -0.03028 -0.03051 -0.14274 D25 -0.09292 0.00034 0.00000 -0.01387 -0.01389 -0.10681 D26 3.09217 0.00017 0.00000 -0.00300 -0.00301 3.08915 D27 0.02745 -0.00017 0.00000 0.00327 0.00320 0.03064 D28 -3.10320 -0.00024 0.00000 0.00338 0.00337 -3.09982 D29 3.13209 -0.00034 0.00000 -0.00921 -0.00937 3.12271 D30 0.00144 -0.00041 0.00000 -0.00910 -0.00920 -0.00775 D31 -0.03285 0.00008 0.00000 -0.00553 -0.00552 -0.03837 D32 3.13854 -0.00020 0.00000 -0.00696 -0.00693 3.13161 D33 3.09776 0.00015 0.00000 -0.00555 -0.00561 3.09214 D34 -0.01404 -0.00012 0.00000 -0.00698 -0.00702 -0.02106 D35 -0.02566 0.00018 0.00000 -0.00215 -0.00212 -0.02778 D36 -3.12530 -0.00020 0.00000 -0.00157 -0.00159 -3.12689 D37 3.08616 0.00045 0.00000 -0.00083 -0.00081 3.08535 D38 -0.01348 0.00007 0.00000 -0.00025 -0.00029 -0.01377 D39 0.08768 -0.00040 0.00000 0.01178 0.01177 0.09945 D40 -3.09736 -0.00027 0.00000 0.00038 0.00024 -3.09713 D41 -3.09567 -0.00002 0.00000 0.01100 0.01104 -3.08464 D42 0.00247 0.00011 0.00000 -0.00040 -0.00050 0.00198 Item Value Threshold Converged? Maximum Force 0.008693 0.000450 NO RMS Force 0.002838 0.000300 NO Maximum Displacement 0.565291 0.001800 NO RMS Displacement 0.192607 0.001200 NO Predicted change in Energy=-1.176590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048941 0.466021 0.000653 2 6 0 -0.180753 -0.290920 1.226085 3 1 0 0.617430 -0.931310 1.602648 4 6 0 -0.990960 0.459091 2.286993 5 8 0 -1.674360 1.424936 2.041006 6 8 0 -0.728008 -0.027688 3.494714 7 1 0 -1.230219 0.506366 4.138834 8 35 0 -1.426914 -1.484222 0.200304 9 6 0 1.168044 0.402238 -0.828766 10 6 0 2.136248 -0.636396 -0.761293 11 6 0 3.286986 -0.538188 -1.499551 12 6 0 3.519562 0.604334 -2.289152 13 6 0 2.579657 1.627594 -2.374689 14 6 0 1.380448 1.504165 -1.696512 15 1 0 0.615011 2.272584 -1.782482 16 1 0 2.769974 2.496851 -3.000298 17 1 0 4.442205 0.674525 -2.863908 18 1 0 4.017717 -1.344826 -1.486210 19 1 0 1.939342 -1.523210 -0.161639 20 1 0 -0.656179 1.281607 -0.165132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458562 0.000000 3 H 2.200477 1.090411 0.000000 4 C 2.511731 1.531168 2.233486 0.000000 5 O 2.837662 2.416427 3.316075 1.208471 0.000000 6 O 3.613290 2.348501 2.491315 1.328416 2.262513 7 H 4.331561 3.197054 3.451515 1.867832 2.332791 8 Br 2.453865 2.007265 2.540005 2.884578 3.451465 9 C 1.394416 2.553847 2.827243 3.791106 4.166625 10 C 2.480471 3.072055 2.825244 4.502396 5.159719 11 C 3.707288 4.417629 4.111534 5.799422 6.403464 12 C 4.160235 5.181767 5.091825 6.427053 6.811790 13 C 3.660058 4.926066 5.120306 5.987151 6.134826 14 C 2.393955 3.768454 4.171113 4.752269 4.827749 15 H 2.600707 4.031906 4.660906 4.735876 4.536384 16 H 4.531446 5.860100 6.129670 6.800922 6.805575 17 H 5.248805 6.247549 6.095715 7.489825 7.876145 18 H 4.608808 5.108270 4.612374 6.525184 7.246556 19 H 2.748999 2.817645 2.282654 4.302556 5.157718 20 H 1.090807 2.152755 3.105500 2.607974 2.433984 6 7 8 9 10 6 O 0.000000 7 H 0.975869 0.000000 8 Br 3.669209 4.417369 0.000000 9 C 4.740499 5.517206 3.369202 0.000000 10 C 5.166051 6.053945 3.786767 1.421524 0.000000 11 C 6.428333 7.299837 5.099543 2.413352 1.370717 12 C 7.203778 7.993061 5.918369 2.775465 2.405685 13 C 6.937615 7.628780 5.689165 2.425700 2.815192 14 C 5.808699 6.470119 4.517703 1.418569 2.455171 15 H 5.911324 6.448750 4.713225 2.171086 3.437899 16 H 7.797074 8.422042 6.611102 3.416011 3.902818 17 H 8.225344 9.013494 6.963918 3.864722 3.384810 18 H 7.004739 7.912577 5.701559 3.406627 2.137126 19 H 4.766578 5.714838 3.385883 2.178832 1.088484 20 H 3.887659 4.410742 2.894371 2.131077 3.439737 11 12 13 14 15 11 C 0.000000 12 C 1.408162 0.000000 13 C 2.440654 1.392049 0.000000 14 C 2.800872 2.395147 1.383207 0.000000 15 H 3.888437 3.387653 2.150942 1.088004 0.000000 16 H 3.425056 2.156208 1.087758 2.148504 2.485405 17 H 2.160249 1.089285 2.148666 3.380159 4.286104 18 H 1.088491 2.166126 3.419458 3.887952 4.975123 19 H 2.139257 3.398507 3.903224 3.439941 4.334632 20 H 4.543223 4.733600 3.933507 2.557831 2.283370 16 17 18 19 20 16 H 0.000000 17 H 2.477062 0.000000 18 H 4.313678 2.481133 0.000000 19 H 4.990875 4.289128 2.471022 0.000000 20 H 4.610153 5.800471 5.521658 3.821484 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081596 0.431256 0.451419 2 6 0 1.021414 0.346585 -0.499161 3 1 0 0.794030 0.157196 -1.548649 4 6 0 2.160987 1.333458 -0.230963 5 8 0 2.324959 1.886117 0.831149 6 8 0 2.835578 1.571205 -1.350379 7 1 0 3.520051 2.234734 -1.141701 8 35 0 1.514285 -1.426758 0.301742 9 6 0 -1.432654 0.202731 0.192934 10 6 0 -1.908705 -0.439861 -0.982303 11 6 0 -3.255590 -0.480016 -1.233610 12 6 0 -4.154253 0.145603 -0.348214 13 6 0 -3.707863 0.772217 0.811911 14 6 0 -2.358836 0.751376 1.116792 15 1 0 -1.993383 1.198799 2.038752 16 1 0 -4.417486 1.238756 1.491611 17 1 0 -5.221491 0.114628 -0.564051 18 1 0 -3.634694 -1.002721 -2.109893 19 1 0 -1.207526 -0.935386 -1.651333 20 1 0 0.178786 0.891854 1.405312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1526076 0.3878420 0.3398179 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 936.0778857726 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.87D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998805 -0.046313 -0.000377 -0.015624 Ang= -5.60 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. 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) = -3069.64628503 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003267492 0.014667277 0.005885311 2 6 -0.008101209 -0.010405897 -0.002369251 3 1 -0.000997375 0.004866232 0.001457056 4 6 0.007186640 0.012225993 -0.000321031 5 8 0.000208491 -0.006557428 -0.002649272 6 8 -0.000904187 -0.004808546 0.000500687 7 1 -0.001211322 0.000178135 0.003611012 8 35 -0.004920171 -0.005215523 -0.000325821 9 6 -0.000031489 -0.003663203 -0.002128982 10 6 -0.002152594 -0.004803302 0.005159414 11 6 0.007861021 -0.004628002 -0.002943927 12 6 0.006711704 -0.003646133 -0.002349502 13 6 -0.003568420 0.006105984 -0.005368688 14 6 -0.000816392 0.006340958 -0.002337311 15 1 0.001141774 -0.000426392 0.000476669 16 1 -0.000488997 -0.001586247 0.001033849 17 1 -0.001292016 0.000085585 0.001653644 18 1 -0.000984485 0.002254698 0.000452595 19 1 0.001014579 0.001720164 -0.000831679 20 1 -0.001923044 -0.002704352 0.001395227 ------------------------------------------------------------------- Cartesian Forces: Max 0.014667277 RMS 0.004463442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010309605 RMS 0.002614565 Search for a local minimum. Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -8.44D-03 DEPred=-1.18D-02 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 8.86D-01 DXNew= 1.0091D+00 2.6575D+00 Trust test= 7.17D-01 RLast= 8.86D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 -1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.00202 0.01694 0.02097 0.02148 Eigenvalues --- 0.02175 0.02181 0.02187 0.02191 0.02193 Eigenvalues --- 0.02201 0.02595 0.02657 0.03336 0.04443 Eigenvalues --- 0.05684 0.08024 0.10057 0.13218 0.14849 Eigenvalues --- 0.15945 0.15982 0.15987 0.15995 0.16030 Eigenvalues --- 0.16657 0.18617 0.19866 0.21896 0.21995 Eigenvalues --- 0.22415 0.23182 0.23695 0.24694 0.25652 Eigenvalues --- 0.27248 0.33132 0.34530 0.34583 0.34942 Eigenvalues --- 0.35103 0.35174 0.35180 0.35210 0.36068 Eigenvalues --- 0.41638 0.42182 0.43682 0.46031 0.46716 Eigenvalues --- 0.48506 0.51808 0.59377 1.03957 RFO step: Lambda=-6.72504158D-03 EMin= 1.10171289D-03 Quartic linear search produced a step of 0.18376. Iteration 1 RMS(Cart)= 0.11678151 RMS(Int)= 0.03075404 Iteration 2 RMS(Cart)= 0.07534815 RMS(Int)= 0.00206057 Iteration 3 RMS(Cart)= 0.00297636 RMS(Int)= 0.00041575 Iteration 4 RMS(Cart)= 0.00000507 RMS(Int)= 0.00041574 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75628 0.00340 -0.00244 0.02351 0.02126 2.77754 R2 4.63713 0.00613 0.05381 0.06632 0.11975 4.75689 R3 2.63506 0.01031 -0.01410 0.02121 0.00710 2.64217 R4 2.06133 -0.00099 0.00236 -0.02711 -0.02475 2.03658 R5 2.06058 -0.00308 0.00355 -0.03624 -0.03269 2.02789 R6 2.89349 -0.00149 0.00587 -0.05943 -0.05356 2.83992 R7 3.79318 0.00096 -0.00324 -0.02917 -0.03208 3.76110 R8 2.28368 -0.00482 0.00037 0.00468 0.00505 2.28873 R9 2.51034 0.00501 -0.00289 0.02908 0.02619 2.53653 R10 1.84413 0.00311 -0.00144 0.01112 0.00968 1.85381 R11 2.68629 0.00648 -0.00059 0.05147 0.05091 2.73720 R12 2.68071 0.00745 -0.00234 0.04830 0.04597 2.72668 R13 2.59028 0.00781 -0.00720 0.04220 0.03500 2.62528 R14 2.05694 -0.00204 0.00226 -0.02009 -0.01783 2.03911 R15 2.66104 0.00234 -0.00219 0.04546 0.04325 2.70429 R16 2.05695 -0.00233 0.00258 -0.02385 -0.02127 2.03568 R17 2.63059 0.00776 -0.00444 0.04430 0.03984 2.67043 R18 2.05845 -0.00196 0.00264 -0.02269 -0.02005 2.03840 R19 2.61388 0.00291 -0.00516 0.03819 0.03303 2.64691 R20 2.05556 -0.00195 0.00226 -0.02156 -0.01930 2.03627 R21 2.05603 -0.00114 0.00209 -0.02066 -0.01857 2.03746 A1 2.21729 0.00101 0.00417 0.01363 0.01606 2.23335 A2 1.99755 -0.00250 0.00090 -0.01526 -0.01506 1.98249 A3 2.08833 -0.00019 0.00433 -0.00439 0.00134 2.08966 A4 1.79038 -0.00203 -0.00167 -0.02213 -0.02437 1.76600 A5 2.05171 0.00200 -0.00161 0.01220 0.00963 2.06134 A6 2.07105 0.00070 -0.00221 0.01779 0.01395 2.08500 A7 1.99463 -0.00025 -0.00323 -0.04417 -0.04844 1.94619 A8 2.02164 -0.00202 -0.00477 -0.00352 -0.00914 2.01251 A9 1.85645 0.00088 -0.00196 -0.00240 -0.00519 1.85126 A10 1.89313 0.00037 -0.00378 0.01540 0.01224 1.90536 A11 2.15278 -0.00322 0.00509 -0.04597 -0.04116 2.11162 A12 1.92377 -0.00026 0.00010 0.01432 0.01417 1.93794 A13 2.20169 0.00391 -0.00599 0.03560 0.02941 2.23109 A14 1.87305 0.00396 -0.00547 0.03344 0.02796 1.90102 A15 2.15533 0.00039 -0.00243 -0.00950 -0.01202 2.14331 A16 2.03587 0.00135 0.00330 0.01372 0.01689 2.05276 A17 2.08818 -0.00170 -0.00122 -0.00540 -0.00664 2.08154 A18 2.08735 0.00086 0.00004 0.00384 0.00392 2.09127 A19 2.09234 0.00009 -0.00100 0.00240 0.00138 2.09372 A20 2.10244 -0.00093 0.00087 -0.00624 -0.00540 2.09704 A21 2.09300 -0.00048 -0.00021 -0.00442 -0.00463 2.08838 A22 2.09890 0.00055 0.00128 0.00285 0.00413 2.10303 A23 2.09123 -0.00007 -0.00107 0.00157 0.00050 2.09174 A24 2.11688 0.00025 0.00145 0.00396 0.00538 2.12226 A25 2.08065 -0.00028 -0.00132 0.00028 -0.00102 2.07962 A26 2.08531 0.00003 -0.00013 -0.00423 -0.00434 2.08097 A27 2.08249 0.00047 -0.00139 -0.00133 -0.00273 2.07976 A28 2.09974 -0.00012 -0.00009 -0.00069 -0.00078 2.09896 A29 2.10016 -0.00033 0.00148 0.00204 0.00352 2.10368 A30 2.09329 0.00072 0.00110 0.00370 0.00480 2.09809 A31 2.08474 -0.00021 -0.00255 0.00020 -0.00237 2.08237 A32 2.10386 -0.00047 0.00136 -0.00345 -0.00211 2.10175 D1 0.08495 0.00368 0.01744 0.05102 0.06881 0.15376 D2 2.56886 0.00062 -0.00080 0.00497 0.00428 2.57313 D3 -2.85527 0.00041 0.00109 -0.01323 -0.01150 -2.86677 D4 -0.37136 -0.00265 -0.01715 -0.05928 -0.07604 -0.44740 D5 0.25465 -0.00273 -0.07270 -0.29756 -0.37053 -0.11588 D6 -2.79283 -0.00313 -0.06750 -0.28274 -0.35044 3.13992 D7 -0.90458 -0.00103 -0.05528 -0.26024 -0.31566 -1.22024 D8 2.33113 -0.00143 -0.05007 -0.24542 -0.29556 2.03557 D9 -3.09379 0.00017 -0.05550 -0.23430 -0.28949 2.89991 D10 0.14192 -0.00023 -0.05029 -0.21948 -0.26939 -0.12747 D11 0.32005 0.00325 0.00367 0.05108 0.05419 0.37424 D12 -2.72065 -0.00138 0.01580 0.00816 0.02392 -2.69674 D13 2.82323 0.00131 -0.01320 0.01532 0.00242 2.82565 D14 -0.21748 -0.00331 -0.00107 -0.02760 -0.02785 -0.24533 D15 -1.37507 0.00140 -0.02212 0.02138 -0.00124 -1.37631 D16 1.86741 -0.00322 -0.00999 -0.02154 -0.03152 1.83590 D17 3.09416 0.00259 -0.00609 0.03983 0.03448 3.12865 D18 0.05696 -0.00167 0.00618 0.00131 0.00676 0.06371 D19 -3.00411 -0.00076 0.00626 0.01220 0.01824 -2.98587 D20 0.18672 -0.00109 0.00852 0.01226 0.02059 0.20731 D21 0.04069 -0.00019 0.00106 -0.00207 -0.00098 0.03971 D22 -3.05167 -0.00052 0.00332 -0.00201 0.00137 -3.05030 D23 2.94448 0.00164 -0.00760 -0.01062 -0.01839 2.92609 D24 -0.14274 0.00079 -0.00561 -0.01988 -0.02563 -0.16836 D25 -0.10681 0.00115 -0.00255 0.00389 0.00133 -0.10548 D26 3.08915 0.00029 -0.00055 -0.00537 -0.00590 3.08325 D27 0.03064 -0.00062 0.00059 0.00085 0.00138 0.03203 D28 -3.09982 -0.00070 0.00062 0.00016 0.00078 -3.09905 D29 3.12271 -0.00026 -0.00172 0.00104 -0.00077 3.12194 D30 -0.00775 -0.00035 -0.00169 0.00035 -0.00138 -0.00913 D31 -0.03837 0.00038 -0.00101 -0.00211 -0.00311 -0.04148 D32 3.13161 -0.00005 -0.00127 -0.00208 -0.00333 3.12828 D33 3.09214 0.00047 -0.00103 -0.00142 -0.00248 3.08966 D34 -0.02106 0.00003 -0.00129 -0.00139 -0.00271 -0.02377 D35 -0.02778 0.00059 -0.00039 0.00423 0.00386 -0.02392 D36 -3.12689 -0.00016 -0.00029 0.00385 0.00354 -3.12335 D37 3.08535 0.00102 -0.00015 0.00427 0.00414 3.08949 D38 -0.01377 0.00028 -0.00005 0.00389 0.00382 -0.00994 D39 0.09945 -0.00126 0.00216 -0.00480 -0.00266 0.09679 D40 -3.09713 -0.00038 0.00004 0.00468 0.00465 -3.09248 D41 -3.08464 -0.00050 0.00203 -0.00449 -0.00244 -3.08708 D42 0.00198 0.00037 -0.00009 0.00499 0.00486 0.00684 Item Value Threshold Converged? Maximum Force 0.010310 0.000450 NO RMS Force 0.002615 0.000300 NO Maximum Displacement 0.491540 0.001800 NO RMS Displacement 0.187314 0.001200 NO Predicted change in Energy=-5.660074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089033 0.561577 0.077231 2 6 0 -0.285636 -0.338547 1.177117 3 1 0 0.391301 -1.115152 1.477475 4 6 0 -0.944314 0.409924 2.301578 5 8 0 -1.458735 1.490310 2.114472 6 8 0 -0.788518 -0.236931 3.467342 7 1 0 -1.218548 0.282912 4.179512 8 35 0 -1.685167 -1.224110 0.073334 9 6 0 1.182601 0.454330 -0.787352 10 6 0 2.221187 -0.541221 -0.619204 11 6 0 3.370748 -0.478443 -1.396736 12 6 0 3.536335 0.593277 -2.330491 13 6 0 2.533730 1.570712 -2.521127 14 6 0 1.337692 1.471482 -1.798935 15 1 0 0.541357 2.179908 -1.961573 16 1 0 2.674001 2.359044 -3.242210 17 1 0 4.437619 0.641014 -2.921206 18 1 0 4.132409 -1.235088 -1.308442 19 1 0 2.079767 -1.355670 0.074351 20 1 0 -0.512688 1.454223 0.026474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469813 0.000000 3 H 2.205328 1.073114 0.000000 4 C 2.457341 1.502823 2.188348 0.000000 5 O 2.721852 2.366329 3.258347 1.211144 0.000000 6 O 3.591735 2.346987 2.474432 1.342274 2.294081 7 H 4.314641 3.204826 3.441975 1.902097 2.404140 8 Br 2.517236 1.990288 2.509024 2.860769 3.403761 9 C 1.398176 2.577501 2.866857 3.750630 4.058385 10 C 2.499453 3.090632 2.841469 4.410900 5.014172 11 C 3.744846 4.473637 4.188507 5.752085 6.287168 12 C 4.204999 5.270585 5.225952 6.447161 6.746338 13 C 3.707608 5.027037 5.271877 6.058275 6.118416 14 C 2.430447 3.842952 4.280327 4.811306 4.809897 15 H 2.642028 4.108273 4.765185 4.849177 4.592391 16 H 4.575110 5.963799 6.289371 6.901076 6.821162 17 H 5.282720 6.329686 6.229382 7.503071 7.800407 18 H 4.636484 5.147904 4.666006 6.442936 7.099650 19 H 2.763850 2.801029 2.208512 4.150051 4.978221 20 H 1.077711 2.142325 3.086144 2.540267 2.292606 6 7 8 9 10 6 O 0.000000 7 H 0.980993 0.000000 8 Br 3.646613 4.398812 0.000000 9 C 4.739786 5.519477 3.432497 0.000000 10 C 5.084366 5.961429 4.025611 1.448466 0.000000 11 C 6.404458 7.261944 5.317838 2.455484 1.389240 12 C 7.280691 8.067550 6.028710 2.817915 2.438278 13 C 7.082843 7.786949 5.686945 2.465327 2.859240 14 C 5.930693 6.609757 4.461982 1.442897 2.494654 15 H 6.089564 6.663991 4.548141 2.183485 3.468187 16 H 7.984123 8.633899 6.544781 3.446525 3.936589 17 H 8.300412 9.085188 7.066432 3.896578 3.407266 18 H 6.929644 7.813751 5.979433 3.439046 2.146922 19 H 4.581596 5.515086 3.767231 2.196255 1.079049 20 H 3.843912 4.372405 2.924101 2.129813 3.445688 11 12 13 14 15 11 C 0.000000 12 C 1.431049 0.000000 13 C 2.482719 1.413131 0.000000 14 C 2.845574 2.426484 1.400684 0.000000 15 H 3.923178 3.409309 2.157260 1.078178 0.000000 16 H 3.455802 2.166283 1.077545 2.157899 2.494051 17 H 2.171499 1.078673 2.156199 3.399811 4.297668 18 H 1.077235 2.177799 3.449478 3.921294 4.998443 19 H 2.144821 3.421001 3.937804 3.471695 4.360275 20 H 4.565282 4.763517 3.972972 2.599293 2.364309 16 17 18 19 20 16 H 0.000000 17 H 2.482946 0.000000 18 H 4.334074 2.492773 0.000000 19 H 5.015156 4.303438 2.477902 0.000000 20 H 4.653814 5.818562 5.530943 3.823429 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086644 0.388370 0.485650 2 6 0 1.050900 0.399223 -0.445063 3 1 0 0.868216 0.372684 -1.502180 4 6 0 2.116767 1.361218 -0.001251 5 8 0 2.191444 1.720019 1.153113 6 8 0 2.847010 1.786029 -1.044313 7 1 0 3.523418 2.419314 -0.722179 8 35 0 1.583229 -1.448490 0.068580 9 6 0 -1.437079 0.177798 0.190896 10 6 0 -1.936495 0.067172 -1.164243 11 6 0 -3.306064 0.044477 -1.396089 12 6 0 -4.212604 0.170385 -0.295982 13 6 0 -3.751216 0.268774 1.036076 14 6 0 -2.374372 0.213230 1.287335 15 1 0 -2.002476 0.240794 2.298967 16 1 0 -4.453474 0.345946 1.849698 17 1 0 -5.274285 0.164192 -0.486593 18 1 0 -3.689371 -0.076762 -2.395495 19 1 0 -1.245807 -0.045318 -1.985609 20 1 0 0.173984 0.684030 1.488705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1516317 0.3765541 0.3375929 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 930.6098496365 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 5.55D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993097 -0.117063 0.000610 -0.007375 Ang= -13.47 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. 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) = -3069.64576722 A.U. after 15 cycles NFock= 15 Conv=0.86D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014613875 -0.002796977 -0.002291670 2 6 -0.002681683 -0.000935862 -0.011926974 3 1 0.008040448 -0.004166086 0.003655112 4 6 -0.000612905 0.011487524 0.012304773 5 8 -0.001178190 -0.006738427 0.008467538 6 8 -0.005181357 0.004977690 -0.005703907 7 1 0.000798127 -0.000774280 -0.002015028 8 35 -0.006160428 -0.004030044 -0.001808986 9 6 0.009865056 -0.001848041 -0.004376780 10 6 -0.001242084 0.009452301 -0.014810604 11 6 -0.011855643 0.015837744 -0.005262372 12 6 -0.013576187 -0.006141190 0.011733044 13 6 -0.009072076 -0.015324976 0.010687210 14 6 0.019901445 -0.005438167 0.004173236 15 1 -0.003775620 0.004255313 0.000223957 16 1 0.000319211 0.003386105 -0.003590219 17 1 0.004991435 0.000406436 -0.002091348 18 1 0.004428463 -0.002762964 0.001297959 19 1 0.000902815 -0.001979205 0.003945472 20 1 -0.008524702 0.003133107 -0.002610415 ------------------------------------------------------------------- Cartesian Forces: Max 0.019901445 RMS 0.007449472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017446702 RMS 0.004844715 Search for a local minimum. Step number 13 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 DE= 5.18D-04 DEPred=-5.66D-03 R=-9.15D-02 Trust test=-9.15D-02 RLast= 8.15D-01 DXMaxT set to 5.05D-01 ITU= -1 1 1 0 -1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53236. Iteration 1 RMS(Cart)= 0.09930090 RMS(Int)= 0.00389980 Iteration 2 RMS(Cart)= 0.00496395 RMS(Int)= 0.00008660 Iteration 3 RMS(Cart)= 0.00001626 RMS(Int)= 0.00008628 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77754 0.00222 -0.01132 0.00000 -0.01133 2.76622 R2 4.75689 0.00326 -0.06375 0.00000 -0.06375 4.69313 R3 2.64217 -0.00049 -0.00378 0.00000 -0.00378 2.63839 R4 2.03658 0.00748 0.01317 0.00000 0.01317 2.04975 R5 2.02789 0.00911 0.01740 0.00000 0.01740 2.04529 R6 2.83992 0.01693 0.02852 0.00000 0.02852 2.86844 R7 3.76110 0.00440 0.01708 0.00000 0.01709 3.77818 R8 2.28873 -0.00682 -0.00269 0.00000 -0.00269 2.28604 R9 2.53653 -0.00923 -0.01394 0.00000 -0.01394 2.52259 R10 1.85381 -0.00222 -0.00515 0.00000 -0.00515 1.84865 R11 2.73720 -0.01234 -0.02710 0.00000 -0.02711 2.71010 R12 2.72668 -0.01086 -0.02447 0.00000 -0.02448 2.70220 R13 2.62528 -0.01173 -0.01863 0.00000 -0.01863 2.60665 R14 2.03911 0.00391 0.00949 0.00000 0.00949 2.04860 R15 2.70429 -0.01745 -0.02303 0.00000 -0.02302 2.68127 R16 2.03568 0.00518 0.01132 0.00000 0.01132 2.04700 R17 2.67043 -0.01019 -0.02121 0.00000 -0.02120 2.64923 R18 2.03840 0.00533 0.01068 0.00000 0.01068 2.04907 R19 2.64691 -0.01639 -0.01758 0.00000 -0.01758 2.62933 R20 2.03627 0.00492 0.01027 0.00000 0.01027 2.04654 R21 2.03746 0.00555 0.00989 0.00000 0.00989 2.04735 A1 2.23335 -0.00028 -0.00855 0.00000 -0.00818 2.22517 A2 1.98249 -0.00087 0.00802 0.00000 0.00814 1.99063 A3 2.08966 -0.00058 -0.00071 0.00000 -0.00100 2.08867 A4 1.76600 -0.00227 0.01297 0.00000 0.01314 1.77914 A5 2.06134 0.00137 -0.00513 0.00000 -0.00494 2.05640 A6 2.08500 -0.00476 -0.00743 0.00000 -0.00712 2.07789 A7 1.94619 0.00939 0.02579 0.00000 0.02596 1.97214 A8 2.01251 -0.00424 0.00486 0.00000 0.00501 2.01752 A9 1.85126 0.00235 0.00276 0.00000 0.00292 1.85418 A10 1.90536 -0.00166 -0.00651 0.00000 -0.00675 1.89861 A11 2.11162 0.01069 0.02191 0.00000 0.02195 2.13357 A12 1.93794 -0.00262 -0.00754 0.00000 -0.00751 1.93043 A13 2.23109 -0.00784 -0.01566 0.00000 -0.01563 2.21546 A14 1.90102 -0.00110 -0.01489 0.00000 -0.01489 1.88613 A15 2.14331 0.00178 0.00640 0.00000 0.00642 2.14973 A16 2.05276 -0.00057 -0.00899 0.00000 -0.00897 2.04379 A17 2.08154 -0.00116 0.00353 0.00000 0.00354 2.08508 A18 2.09127 0.00019 -0.00209 0.00000 -0.00210 2.08917 A19 2.09372 0.00053 -0.00074 0.00000 -0.00073 2.09299 A20 2.09704 -0.00066 0.00288 0.00000 0.00288 2.09992 A21 2.08838 0.00046 0.00246 0.00000 0.00246 2.09084 A22 2.10303 -0.00002 -0.00220 0.00000 -0.00220 2.10083 A23 2.09174 -0.00044 -0.00027 0.00000 -0.00027 2.09147 A24 2.12226 -0.00017 -0.00286 0.00000 -0.00285 2.11940 A25 2.07962 -0.00034 0.00055 0.00000 0.00054 2.08016 A26 2.08097 0.00053 0.00231 0.00000 0.00231 2.08328 A27 2.07976 0.00086 0.00145 0.00000 0.00146 2.08122 A28 2.09896 -0.00025 0.00042 0.00000 0.00041 2.09938 A29 2.10368 -0.00057 -0.00187 0.00000 -0.00188 2.10181 A30 2.09809 0.00003 -0.00256 0.00000 -0.00256 2.09553 A31 2.08237 -0.00030 0.00126 0.00000 0.00126 2.08363 A32 2.10175 0.00033 0.00112 0.00000 0.00113 2.10288 D1 0.15376 0.00136 -0.03663 0.00000 -0.03669 0.11707 D2 2.57313 0.00054 -0.00228 0.00000 -0.00230 2.57083 D3 -2.86677 -0.00091 0.00612 0.00000 0.00596 -2.86081 D4 -0.44740 -0.00173 0.04048 0.00000 0.04035 -0.40705 D5 -0.11588 0.00092 0.19726 0.00000 0.19731 0.08142 D6 3.13992 0.00045 0.18656 0.00000 0.18659 -2.95667 D7 -1.22024 0.00047 0.16804 0.00000 0.16811 -1.05213 D8 2.03557 0.00001 0.15735 0.00000 0.15739 2.19296 D9 2.89991 0.00314 0.15411 0.00000 0.15402 3.05393 D10 -0.12747 0.00267 0.14341 0.00000 0.14331 0.01583 D11 0.37424 0.00220 -0.02885 0.00000 -0.02871 0.34553 D12 -2.69674 -0.00053 -0.01273 0.00000 -0.01268 -2.70942 D13 2.82565 0.00086 -0.00129 0.00000 -0.00136 2.82429 D14 -0.24533 -0.00187 0.01483 0.00000 0.01466 -0.23066 D15 -1.37631 -0.00014 0.00066 0.00000 0.00073 -1.37558 D16 1.83590 -0.00286 0.01678 0.00000 0.01675 1.85265 D17 3.12865 0.00197 -0.01836 0.00000 -0.01849 3.11015 D18 0.06371 -0.00195 -0.00360 0.00000 -0.00346 0.06025 D19 -2.98587 -0.00076 -0.00971 0.00000 -0.00967 -2.99553 D20 0.20731 -0.00208 -0.01096 0.00000 -0.01092 0.19638 D21 0.03971 -0.00025 0.00052 0.00000 0.00051 0.04023 D22 -3.05030 -0.00156 -0.00073 0.00000 -0.00074 -3.05104 D23 2.92609 0.00268 0.00979 0.00000 0.00982 2.93591 D24 -0.16836 0.00121 0.01364 0.00000 0.01367 -0.15470 D25 -0.10548 0.00203 -0.00071 0.00000 -0.00071 -0.10619 D26 3.08325 0.00057 0.00314 0.00000 0.00313 3.08639 D27 0.03203 -0.00119 -0.00074 0.00000 -0.00073 0.03130 D28 -3.09905 -0.00132 -0.00041 0.00000 -0.00041 -3.09946 D29 3.12194 0.00016 0.00041 0.00000 0.00042 3.12237 D30 -0.00913 0.00004 0.00073 0.00000 0.00074 -0.00839 D31 -0.04148 0.00087 0.00166 0.00000 0.00165 -0.03983 D32 3.12828 0.00012 0.00178 0.00000 0.00177 3.13005 D33 3.08966 0.00100 0.00132 0.00000 0.00133 3.09099 D34 -0.02377 0.00025 0.00144 0.00000 0.00144 -0.02232 D35 -0.02392 0.00084 -0.00206 0.00000 -0.00206 -0.02598 D36 -3.12335 -0.00031 -0.00189 0.00000 -0.00189 -3.12524 D37 3.08949 0.00157 -0.00221 0.00000 -0.00221 3.08728 D38 -0.00994 0.00042 -0.00203 0.00000 -0.00203 -0.01198 D39 0.09679 -0.00225 0.00142 0.00000 0.00142 0.09821 D40 -3.09248 -0.00078 -0.00248 0.00000 -0.00246 -3.09494 D41 -3.08708 -0.00108 0.00130 0.00000 0.00130 -3.08578 D42 0.00684 0.00038 -0.00259 0.00000 -0.00258 0.00426 Item Value Threshold Converged? Maximum Force 0.017447 0.000450 NO RMS Force 0.004845 0.000300 NO Maximum Displacement 0.276381 0.001800 NO RMS Displacement 0.099720 0.001200 NO Predicted change in Energy=-1.682236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066032 0.513224 0.035147 2 6 0 -0.227496 -0.316572 1.204782 3 1 0 0.516783 -1.023527 1.547832 4 6 0 -0.968637 0.436067 2.294876 5 8 0 -1.575954 1.458833 2.074551 6 8 0 -0.753385 -0.128511 3.485198 7 1 0 -1.222422 0.400626 4.161232 8 35 0 -1.549342 -1.370364 0.137281 9 6 0 1.173807 0.428620 -0.810417 10 6 0 2.174045 -0.592430 -0.693438 11 6 0 3.324806 -0.511696 -1.449689 12 6 0 3.527586 0.599372 -2.308522 13 6 0 2.559224 1.603782 -2.445596 14 6 0 1.360850 1.492469 -1.747423 15 1 0 0.581345 2.234561 -1.871704 16 1 0 2.726945 2.436023 -3.117976 17 1 0 4.440672 0.658172 -2.890391 18 1 0 4.069615 -1.296597 -1.399001 19 1 0 2.002238 -1.446240 -0.047913 20 1 0 -0.592539 1.367739 -0.077218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463820 0.000000 3 H 2.202952 1.082322 0.000000 4 C 2.486538 1.517913 2.212457 0.000000 5 O 2.783786 2.393094 3.289239 1.209721 0.000000 6 O 3.603626 2.347812 2.483500 1.334896 2.277323 7 H 4.324046 3.200757 3.447160 1.883865 2.366225 8 Br 2.483500 1.999329 2.525633 2.873261 3.429006 9 C 1.396175 2.565149 2.846357 3.772661 4.116500 10 C 2.489383 3.073554 2.820576 4.456936 5.092341 11 C 3.724891 4.438822 4.139094 5.775264 6.349859 12 C 4.181216 5.223304 5.154629 6.436922 6.782044 13 C 3.682310 4.977834 5.198248 6.023408 6.128005 14 C 2.411022 3.809329 4.231003 4.783584 4.820107 15 H 2.620043 4.077655 4.723614 4.795561 4.563838 16 H 4.551900 5.915381 6.214746 6.852453 6.814116 17 H 5.264718 6.285886 6.158152 7.496463 7.841651 18 H 4.621787 5.119112 4.623960 6.483120 7.178469 19 H 2.755956 2.795909 2.220734 4.225854 5.074225 20 H 1.084683 2.147949 3.096698 2.576100 2.367597 6 7 8 9 10 6 O 0.000000 7 H 0.978266 0.000000 8 Br 3.658455 4.408567 0.000000 9 C 4.740968 5.519058 3.398532 0.000000 10 C 5.123091 6.007493 3.893441 1.434121 0.000000 11 C 6.413391 7.279564 5.197414 2.433035 1.379379 12 C 7.240422 8.028686 5.969675 2.795308 2.420943 13 C 7.010602 7.707050 5.691847 2.444217 2.835801 14 C 5.871787 6.540460 4.496347 1.429944 2.473656 15 H 6.005165 6.558445 4.644495 2.176871 3.452084 16 H 7.892492 8.528025 6.585735 3.430267 3.918623 17 H 8.261068 9.047782 7.011564 3.879612 3.395322 18 H 6.962842 7.861452 5.825658 3.421770 2.141695 19 H 4.670411 5.614824 3.557215 2.186963 1.084072 20 H 3.867227 4.392781 2.908383 2.130611 3.446154 11 12 13 14 15 11 C 0.000000 12 C 1.418868 0.000000 13 C 2.460323 1.401910 0.000000 14 C 2.821781 2.409814 1.391380 0.000000 15 H 3.904690 3.397792 2.153890 1.083409 0.000000 16 H 3.439428 2.160909 1.082982 2.152888 2.489454 17 H 2.165495 1.084322 2.152177 3.389356 4.291519 18 H 1.083227 2.171572 3.433488 3.903550 4.986037 19 H 2.141853 3.409042 3.919407 3.454812 4.346659 20 H 4.556484 4.748108 3.949499 2.573105 2.312912 16 17 18 19 20 16 H 0.000000 17 H 2.479800 0.000000 18 H 4.323203 2.486574 0.000000 19 H 5.002244 4.295834 2.474244 0.000000 20 H 4.626706 5.809530 5.530053 3.827820 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084211 0.422118 0.458433 2 6 0 1.035369 0.361570 -0.482652 3 1 0 0.829500 0.224276 -1.536307 4 6 0 2.140636 1.348575 -0.153615 5 8 0 2.262231 1.838523 0.945745 6 8 0 2.842246 1.650372 -1.248426 7 1 0 3.522950 2.307911 -1.000863 8 35 0 1.546230 -1.436767 0.226094 9 6 0 -1.434917 0.194592 0.188014 10 6 0 -1.916724 -0.239989 -1.090933 11 6 0 -3.274126 -0.276898 -1.333389 12 6 0 -4.181460 0.151101 -0.330022 13 6 0 -3.733144 0.570577 0.930297 14 6 0 -2.371203 0.537263 1.213043 15 1 0 -2.006625 0.815756 2.194521 16 1 0 -4.443102 0.879204 1.687634 17 1 0 -5.245959 0.128081 -0.535121 18 1 0 -3.651382 -0.640154 -2.281600 19 1 0 -1.216690 -0.581676 -1.844865 20 1 0 0.176134 0.828817 1.429697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1523430 0.3819214 0.3392349 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 933.4555693155 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 5.18D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999047 -0.043491 0.000404 -0.003534 Ang= -5.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997259 0.073884 -0.000106 0.003898 Ang= 8.49 deg. 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) = -3069.64795014 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009628477 0.006834045 0.002504038 2 6 -0.006157630 -0.006044030 -0.007206013 3 1 0.003260931 0.001290412 0.002810924 4 6 0.003799107 0.011747301 0.005375969 5 8 -0.000224372 -0.006606974 0.002449998 6 8 -0.003377524 -0.000425211 -0.002694886 7 1 -0.000236041 -0.000363453 0.000936473 8 35 -0.005548516 -0.004861956 -0.000960385 9 6 0.004194494 -0.002641360 -0.002696985 10 6 -0.001198924 0.002672899 -0.003928725 11 6 -0.001377458 0.005158453 -0.003417646 12 6 -0.003084744 -0.004923745 0.004166342 13 6 -0.006612035 -0.004355396 0.001513942 14 6 0.008920469 0.000181085 0.000362476 15 1 -0.001070637 0.001800067 0.000528590 16 1 -0.000026303 0.000819921 -0.000921793 17 1 0.001626538 0.000270168 -0.000011241 18 1 0.001437000 -0.000124171 0.000711150 19 1 0.001077036 -0.000100512 0.001081031 20 1 -0.005029869 -0.000327544 -0.000603259 ------------------------------------------------------------------- Cartesian Forces: Max 0.011747301 RMS 0.003937098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007087023 RMS 0.002065534 Search for a local minimum. Step number 14 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 14 ITU= 0 -1 1 1 0 -1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00805 0.01688 0.02024 0.02102 Eigenvalues --- 0.02172 0.02177 0.02185 0.02191 0.02193 Eigenvalues --- 0.02200 0.02481 0.02604 0.03158 0.04481 Eigenvalues --- 0.05915 0.06254 0.10471 0.13018 0.14557 Eigenvalues --- 0.15807 0.15975 0.15988 0.15995 0.16004 Eigenvalues --- 0.16101 0.18736 0.19739 0.21961 0.22034 Eigenvalues --- 0.22900 0.23274 0.23955 0.25485 0.25810 Eigenvalues --- 0.29887 0.32920 0.34157 0.34517 0.34945 Eigenvalues --- 0.35094 0.35174 0.35179 0.35268 0.35587 Eigenvalues --- 0.41660 0.42550 0.45480 0.46405 0.46987 Eigenvalues --- 0.50618 0.51581 0.59536 1.03092 RFO step: Lambda=-4.13135137D-03 EMin= 1.78228405D-03 Quartic linear search produced a step of 0.00611. Iteration 1 RMS(Cart)= 0.07598744 RMS(Int)= 0.00202124 Iteration 2 RMS(Cart)= 0.00331516 RMS(Int)= 0.00038615 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00038614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76622 0.00263 0.00006 0.01257 0.01283 2.77904 R2 4.69313 0.00504 0.00034 0.15595 0.15584 4.84898 R3 2.63839 0.00474 0.00002 0.03165 0.03167 2.67006 R4 2.04975 0.00286 -0.00007 0.01082 0.01075 2.06050 R5 2.04529 0.00229 -0.00009 0.00614 0.00604 2.05133 R6 2.86844 0.00654 -0.00015 0.02209 0.02194 2.89038 R7 3.77818 0.00240 -0.00009 0.00730 0.00764 3.78582 R8 2.28604 -0.00592 0.00001 -0.00499 -0.00497 2.28107 R9 2.52259 -0.00181 0.00007 -0.00305 -0.00298 2.51961 R10 1.84865 0.00057 0.00003 0.00080 0.00083 1.84949 R11 2.71010 -0.00238 0.00015 -0.00152 -0.00134 2.70876 R12 2.70220 -0.00130 0.00013 0.00159 0.00168 2.70388 R13 2.60665 -0.00175 0.00010 -0.00174 -0.00156 2.60509 R14 2.04860 0.00055 -0.00005 -0.00073 -0.00078 2.04781 R15 2.68127 -0.00709 0.00012 -0.01817 -0.01801 2.66327 R16 2.04700 0.00111 -0.00006 0.00351 0.00345 2.05045 R17 2.64923 -0.00090 0.00011 -0.00207 -0.00199 2.64724 R18 2.04907 0.00139 -0.00006 0.00465 0.00459 2.05366 R19 2.62933 -0.00647 0.00009 -0.01588 -0.01586 2.61346 R20 2.04654 0.00120 -0.00006 0.00390 0.00384 2.05038 R21 2.04735 0.00194 -0.00005 0.00580 0.00575 2.05309 A1 2.22517 0.00088 0.00005 0.02039 0.01895 2.24413 A2 1.99063 -0.00197 -0.00004 -0.01429 -0.01575 1.97488 A3 2.08867 -0.00013 0.00000 0.00123 0.00178 2.09045 A4 1.77914 -0.00220 -0.00007 -0.03993 -0.03991 1.73924 A5 2.05640 0.00146 0.00003 0.00742 0.00613 2.06253 A6 2.07789 -0.00149 0.00004 -0.00851 -0.00983 2.06806 A7 1.97214 0.00359 -0.00014 -0.00603 -0.00724 1.96490 A8 2.01752 -0.00298 -0.00003 -0.03639 -0.03725 1.98027 A9 1.85418 0.00140 -0.00001 0.01999 0.01972 1.87390 A10 1.89861 -0.00036 0.00003 -0.00300 -0.00317 1.89544 A11 2.13357 0.00299 -0.00012 0.00530 0.00500 2.13858 A12 1.93043 -0.00113 0.00004 0.00045 0.00030 1.93074 A13 2.21546 -0.00153 0.00008 -0.00290 -0.00301 2.21246 A14 1.88613 0.00151 0.00008 0.00668 0.00676 1.89289 A15 2.14973 0.00165 -0.00003 0.01589 0.01596 2.16568 A16 2.04379 -0.00002 0.00005 -0.00031 -0.00018 2.04361 A17 2.08508 -0.00159 -0.00002 -0.01343 -0.01388 2.07120 A18 2.08917 0.00058 0.00001 0.00719 0.00683 2.09601 A19 2.09299 0.00049 0.00000 0.00396 0.00389 2.09688 A20 2.09992 -0.00103 -0.00002 -0.00965 -0.00974 2.09018 A21 2.09084 -0.00002 -0.00001 0.00140 0.00120 2.09204 A22 2.10083 0.00029 0.00001 0.00282 0.00292 2.10375 A23 2.09147 -0.00027 0.00000 -0.00420 -0.00411 2.08736 A24 2.11940 0.00009 0.00002 -0.00130 -0.00165 2.11775 A25 2.08016 -0.00033 0.00000 -0.00170 -0.00162 2.07854 A26 2.08328 0.00026 -0.00001 0.00352 0.00359 2.08687 A27 2.08122 0.00057 -0.00001 0.00276 0.00211 2.08333 A28 2.09938 -0.00015 0.00000 -0.00065 -0.00066 2.09871 A29 2.10181 -0.00038 0.00001 -0.00067 -0.00067 2.10114 A30 2.09553 0.00054 0.00001 0.01073 0.00990 2.10543 A31 2.08363 -0.00036 -0.00001 -0.00652 -0.00672 2.07692 A32 2.10288 -0.00013 -0.00001 -0.00185 -0.00205 2.10083 D1 0.11707 0.00281 0.00020 0.09640 0.09658 0.21365 D2 2.57083 0.00056 0.00001 0.01232 0.01210 2.58294 D3 -2.86081 0.00002 -0.00003 -0.00380 -0.00350 -2.86431 D4 -0.40705 -0.00223 -0.00022 -0.08788 -0.08798 -0.49502 D5 0.08142 -0.00100 -0.00106 -0.07619 -0.07753 0.00389 D6 -2.95667 -0.00148 -0.00100 -0.09954 -0.10104 -3.05771 D7 -1.05213 -0.00039 -0.00090 -0.02713 -0.02782 -1.07995 D8 2.19296 -0.00087 -0.00084 -0.05048 -0.05133 2.14163 D9 3.05393 0.00160 -0.00083 0.02561 0.02518 3.07910 D10 0.01583 0.00112 -0.00077 0.00226 0.00167 0.01750 D11 0.34553 0.00272 0.00016 0.00442 0.00437 0.34990 D12 -2.70942 -0.00096 0.00007 -0.02844 -0.02863 -2.73805 D13 2.82429 0.00105 0.00001 -0.06555 -0.06505 2.75924 D14 -0.23066 -0.00263 -0.00008 -0.09840 -0.09805 -0.32871 D15 -1.37558 0.00063 0.00000 -0.06599 -0.06619 -1.44177 D16 1.85265 -0.00305 -0.00009 -0.09885 -0.09919 1.75346 D17 3.11015 0.00233 0.00010 0.02114 0.02117 3.13133 D18 0.06025 -0.00184 0.00002 -0.01415 -0.01406 0.04619 D19 -2.99553 -0.00083 0.00005 -0.03399 -0.03392 -3.02946 D20 0.19638 -0.00154 0.00006 -0.06774 -0.06775 0.12863 D21 0.04023 -0.00024 0.00000 -0.00933 -0.00926 0.03097 D22 -3.05104 -0.00096 0.00000 -0.04307 -0.04309 -3.09413 D23 2.93591 0.00220 -0.00005 0.09184 0.09158 3.02750 D24 -0.15470 0.00108 -0.00007 0.03907 0.03879 -0.11591 D25 -0.10619 0.00155 0.00000 0.06761 0.06759 -0.03860 D26 3.08639 0.00042 -0.00002 0.01484 0.01480 3.10119 D27 0.03130 -0.00085 0.00000 -0.03696 -0.03680 -0.00550 D28 -3.09946 -0.00096 0.00000 -0.03894 -0.03885 -3.13831 D29 3.12237 -0.00009 0.00000 -0.00268 -0.00270 3.11967 D30 -0.00839 -0.00020 0.00000 -0.00466 -0.00475 -0.01315 D31 -0.03983 0.00058 -0.00001 0.02624 0.02620 -0.01363 D32 3.13005 0.00000 -0.00001 0.00454 0.00443 3.13448 D33 3.09099 0.00070 -0.00001 0.02825 0.02828 3.11926 D34 -0.02232 0.00012 -0.00001 0.00656 0.00651 -0.01582 D35 -0.02598 0.00070 0.00001 0.03232 0.03214 0.00616 D36 -3.12524 -0.00023 0.00001 -0.00640 -0.00663 -3.13186 D37 3.08728 0.00128 0.00001 0.05396 0.05392 3.14121 D38 -0.01198 0.00034 0.00001 0.01525 0.01516 0.00319 D39 0.09821 -0.00169 -0.00001 -0.07763 -0.07792 0.02029 D40 -3.09494 -0.00056 0.00001 -0.02441 -0.02454 -3.11947 D41 -3.08578 -0.00075 -0.00001 -0.03886 -0.03910 -3.12488 D42 0.00426 0.00038 0.00001 0.01436 0.01428 0.01854 Item Value Threshold Converged? Maximum Force 0.007087 0.000450 NO RMS Force 0.002066 0.000300 NO Maximum Displacement 0.225525 0.001800 NO RMS Displacement 0.075185 0.001200 NO Predicted change in Energy=-2.352692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106873 0.553767 0.081180 2 6 0 -0.261940 -0.318281 1.206432 3 1 0 0.473417 -1.026429 1.575391 4 6 0 -0.992951 0.435515 2.318570 5 8 0 -1.538927 1.496064 2.133611 6 8 0 -0.872068 -0.207985 3.480051 7 1 0 -1.341765 0.304847 4.168711 8 35 0 -1.608547 -1.353474 0.144116 9 6 0 1.227473 0.461600 -0.774473 10 6 0 2.232369 -0.555761 -0.675329 11 6 0 3.359687 -0.493203 -1.466308 12 6 0 3.519350 0.569771 -2.377808 13 6 0 2.543966 1.566105 -2.513256 14 6 0 1.404247 1.510127 -1.731875 15 1 0 0.627971 2.262786 -1.838058 16 1 0 2.680971 2.371656 -3.227103 17 1 0 4.416061 0.610331 -2.990420 18 1 0 4.123435 -1.261020 -1.399343 19 1 0 2.101701 -1.384703 0.010305 20 1 0 -0.567151 1.401840 -0.042785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470607 0.000000 3 H 2.205456 1.085519 0.000000 4 C 2.495899 1.529522 2.199961 0.000000 5 O 2.794469 2.404622 3.274768 1.207089 0.000000 6 O 3.618137 2.356642 2.471418 1.333320 2.271868 7 H 4.343780 3.213939 3.434019 1.887264 2.366327 8 Br 2.565968 2.003370 2.547563 2.882306 3.476032 9 C 1.412933 2.598183 2.881787 3.807608 4.144881 10 C 2.514178 3.133528 2.895027 4.510959 5.130576 11 C 3.751221 4.504478 4.226916 5.842369 6.396329 12 C 4.206171 5.285221 5.239594 6.514204 6.840839 13 C 3.700722 5.025942 5.265495 6.093813 6.186137 14 C 2.425896 3.840951 4.270664 4.827780 4.858442 15 H 2.622167 4.089348 4.742831 4.821189 4.588841 16 H 4.568964 5.962610 6.283647 6.928264 6.878333 17 H 5.292167 6.352919 6.250605 7.581118 7.905827 18 H 4.649534 5.187517 4.714521 6.548169 7.221193 19 H 2.782449 2.855656 2.286737 4.268273 5.105039 20 H 1.090369 2.147677 3.098026 2.586714 2.385357 6 7 8 9 10 6 O 0.000000 7 H 0.978706 0.000000 8 Br 3.603194 4.361028 0.000000 9 C 4.791388 5.573206 3.490174 0.000000 10 C 5.198621 6.081102 4.007552 1.433412 0.000000 11 C 6.515794 7.382003 5.293097 2.436518 1.378552 12 C 7.362334 8.158280 6.029453 2.799121 2.412794 13 C 7.122949 7.831881 5.729653 2.444677 2.824426 14 C 5.941186 6.618927 4.560316 1.430830 2.463731 15 H 6.052859 6.617753 4.691307 2.175978 3.445321 16 H 8.016517 8.669035 6.606185 3.431670 3.909292 17 H 8.396484 9.192336 7.069495 3.885825 3.389385 18 H 7.062041 7.957611 5.936870 3.427022 2.144229 19 H 4.718803 5.657241 3.712792 2.188375 1.083657 20 H 3.885214 4.420421 2.951473 2.154088 3.474137 11 12 13 14 15 11 C 0.000000 12 C 1.409340 0.000000 13 C 2.449949 1.400857 0.000000 14 C 2.812046 2.403156 1.382985 0.000000 15 H 3.898197 3.393773 2.147624 1.086450 0.000000 16 H 3.430520 2.161243 1.085016 2.146616 2.481151 17 H 2.157923 1.086752 2.155442 3.385941 4.290474 18 H 1.085052 2.161969 3.424640 3.896642 4.982764 19 H 2.134874 3.395994 3.907841 3.449880 4.346549 20 H 4.586683 4.779556 3.976085 2.598300 2.322186 16 17 18 19 20 16 H 0.000000 17 H 2.483711 0.000000 18 H 4.314828 2.473684 0.000000 19 H 4.992654 4.282613 2.467754 0.000000 20 H 4.650884 5.843581 5.561715 3.858810 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106043 0.481705 0.431999 2 6 0 1.047108 0.356170 -0.471974 3 1 0 0.861550 0.247468 -1.535978 4 6 0 2.159717 1.354034 -0.146697 5 8 0 2.253881 1.893335 0.929106 6 8 0 2.925586 1.568747 -1.216783 7 1 0 3.618710 2.216679 -0.976725 8 35 0 1.577907 -1.443773 0.229415 9 6 0 -1.472177 0.251135 0.154701 10 6 0 -1.973224 -0.168536 -1.121034 11 6 0 -3.332339 -0.242006 -1.339699 12 6 0 -4.228738 0.090024 -0.304101 13 6 0 -3.768920 0.481523 0.959899 14 6 0 -2.407813 0.550799 1.194924 15 1 0 -2.033299 0.832621 2.175071 16 1 0 -4.474884 0.724596 1.747166 17 1 0 -5.297610 0.034114 -0.492293 18 1 0 -3.719475 -0.561682 -2.301610 19 1 0 -1.285525 -0.443796 -1.911992 20 1 0 0.162617 0.856302 1.420130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1568662 0.3717251 0.3311604 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 926.7844349024 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.91D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000811 0.000392 -0.000573 Ang= -0.12 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. 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) = -3069.65020998 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012078572 0.001151921 -0.007010671 2 6 -0.001568839 -0.002066049 -0.002594883 3 1 0.001378620 -0.000017295 -0.000118078 4 6 0.002670274 0.005658036 0.001763777 5 8 -0.000835522 -0.002266600 0.000347272 6 8 -0.001325787 -0.001244432 -0.001538687 7 1 -0.000095358 -0.000241707 -0.000130998 8 35 -0.000858047 -0.001188891 0.000437151 9 6 -0.006342456 0.000472100 0.007022721 10 6 -0.002221954 0.000139140 0.001383364 11 6 -0.000372366 -0.000149172 -0.000900823 12 6 0.001127423 -0.001026387 0.000402227 13 6 -0.001512051 0.001090300 -0.000065238 14 6 -0.001793011 0.000684570 -0.001195906 15 1 0.000638331 0.000687882 0.000768955 16 1 -0.000167213 -0.000190666 0.000021847 17 1 -0.000300407 0.000139377 -0.000065319 18 1 -0.000304970 -0.000042047 0.000619740 19 1 -0.000068496 -0.000434052 0.001303554 20 1 -0.000126744 -0.001156029 -0.000450004 ------------------------------------------------------------------- Cartesian Forces: Max 0.012078572 RMS 0.002524294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014691043 RMS 0.001795356 Search for a local minimum. Step number 15 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -2.26D-03 DEPred=-2.35D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 8.4853D-01 1.1160D+00 Trust test= 9.61D-01 RLast= 3.72D-01 DXMaxT set to 8.49D-01 ITU= 1 0 -1 1 1 0 -1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00835 0.01611 0.01889 0.02141 Eigenvalues --- 0.02162 0.02182 0.02184 0.02191 0.02198 Eigenvalues --- 0.02250 0.02382 0.02603 0.03159 0.04358 Eigenvalues --- 0.05644 0.06207 0.10442 0.12740 0.14729 Eigenvalues --- 0.15825 0.15997 0.15999 0.16000 0.16053 Eigenvalues --- 0.16089 0.18868 0.19671 0.21980 0.22043 Eigenvalues --- 0.22874 0.23685 0.23801 0.25352 0.25773 Eigenvalues --- 0.28765 0.32807 0.34377 0.34550 0.34927 Eigenvalues --- 0.35056 0.35174 0.35179 0.35215 0.39004 Eigenvalues --- 0.41757 0.42767 0.45699 0.46405 0.46960 Eigenvalues --- 0.51539 0.56725 0.59967 1.02500 RFO step: Lambda=-1.51992739D-03 EMin= 1.78916542D-03 Quartic linear search produced a step of 0.11074. Iteration 1 RMS(Cart)= 0.05829499 RMS(Int)= 0.00150171 Iteration 2 RMS(Cart)= 0.00211846 RMS(Int)= 0.00012904 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00012903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77904 -0.00128 0.00142 -0.00081 0.00070 2.77975 R2 4.84898 0.00119 0.01726 0.07128 0.08834 4.93732 R3 2.67006 -0.01469 0.00351 -0.04349 -0.03998 2.63008 R4 2.06050 -0.00077 0.00119 0.00172 0.00291 2.06341 R5 2.05133 0.00090 0.00067 0.00699 0.00766 2.05899 R6 2.89038 0.00107 0.00243 0.01153 0.01396 2.90434 R7 3.78582 0.00005 0.00085 -0.00370 -0.00266 3.78316 R8 2.28107 -0.00166 -0.00055 -0.00076 -0.00131 2.27976 R9 2.51961 -0.00087 -0.00033 -0.00615 -0.00648 2.51313 R10 1.84949 -0.00017 0.00009 -0.00226 -0.00217 1.84732 R11 2.70876 -0.00228 -0.00015 -0.00737 -0.00750 2.70125 R12 2.70388 0.00015 0.00019 -0.00282 -0.00264 2.70124 R13 2.60509 -0.00042 -0.00017 -0.00631 -0.00647 2.59862 R14 2.04781 0.00117 -0.00009 0.00447 0.00438 2.05220 R15 2.66327 0.00070 -0.00199 -0.00452 -0.00651 2.65676 R16 2.05045 -0.00015 0.00038 0.00293 0.00331 2.05376 R17 2.64724 0.00197 -0.00022 -0.00037 -0.00060 2.64663 R18 2.05366 -0.00021 0.00051 0.00273 0.00324 2.05690 R19 2.61346 -0.00084 -0.00176 -0.00824 -0.01001 2.60345 R20 2.05038 -0.00018 0.00043 0.00248 0.00291 2.05329 R21 2.05309 -0.00006 0.00064 0.00266 0.00329 2.05639 A1 2.24413 -0.00226 0.00210 -0.00676 -0.00495 2.23917 A2 1.97488 0.00111 -0.00174 0.00456 0.00219 1.97707 A3 2.09045 -0.00071 0.00020 0.00504 0.00516 2.09561 A4 1.73924 -0.00013 -0.00442 -0.01205 -0.01614 1.72309 A5 2.06253 0.00121 0.00068 0.00403 0.00429 2.06682 A6 2.06806 -0.00106 -0.00109 -0.00951 -0.01089 2.05717 A7 1.96490 0.00077 -0.00080 -0.00074 -0.00192 1.96298 A8 1.98027 0.00011 -0.00413 -0.00660 -0.01101 1.96926 A9 1.87390 0.00037 0.00218 -0.00156 0.00063 1.87454 A10 1.89544 -0.00105 -0.00035 -0.00932 -0.01009 1.88534 A11 2.13858 0.00166 0.00055 0.01121 0.01165 2.15022 A12 1.93074 -0.00213 0.00003 -0.00752 -0.00761 1.92313 A13 2.21246 0.00058 -0.00033 -0.00258 -0.00304 2.20942 A14 1.89289 0.00009 0.00075 -0.00702 -0.00627 1.88662 A15 2.16568 -0.00374 0.00177 -0.00862 -0.00694 2.15874 A16 2.04361 0.00075 -0.00002 0.00244 0.00234 2.04595 A17 2.07120 0.00302 -0.00154 0.00770 0.00604 2.07724 A18 2.09601 -0.00125 0.00076 -0.00481 -0.00410 2.09190 A19 2.09688 0.00034 0.00043 0.00255 0.00295 2.09983 A20 2.09018 0.00090 -0.00108 0.00236 0.00125 2.09144 A21 2.09204 -0.00013 0.00013 0.00064 0.00075 2.09279 A22 2.10375 -0.00058 0.00032 -0.00336 -0.00303 2.10072 A23 2.08736 0.00070 -0.00046 0.00276 0.00231 2.08967 A24 2.11775 0.00036 -0.00018 0.00206 0.00181 2.11956 A25 2.07854 0.00007 -0.00018 -0.00026 -0.00042 2.07812 A26 2.08687 -0.00043 0.00040 -0.00179 -0.00137 2.08549 A27 2.08333 -0.00041 0.00023 -0.00131 -0.00118 2.08215 A28 2.09871 0.00029 -0.00007 0.00069 0.00062 2.09934 A29 2.10114 0.00013 -0.00007 0.00062 0.00056 2.10170 A30 2.10543 -0.00158 0.00110 -0.00387 -0.00288 2.10255 A31 2.07692 0.00090 -0.00074 0.00096 0.00020 2.07712 A32 2.10083 0.00068 -0.00023 0.00292 0.00268 2.10351 D1 0.21365 0.00041 0.01070 0.01973 0.03036 0.24401 D2 2.58294 0.00029 0.00134 -0.00282 -0.00159 2.58134 D3 -2.86431 -0.00065 -0.00039 -0.01567 -0.01611 -2.88042 D4 -0.49502 -0.00076 -0.00974 -0.03821 -0.04806 -0.54308 D5 0.00389 -0.00064 -0.00859 -0.04169 -0.05042 -0.04653 D6 -3.05771 -0.00126 -0.01119 -0.06473 -0.07601 -3.13372 D7 -1.07995 0.00077 -0.00308 -0.01403 -0.01706 -1.09701 D8 2.14163 0.00015 -0.00568 -0.03707 -0.04265 2.09899 D9 3.07910 0.00045 0.00279 -0.00477 -0.00198 3.07713 D10 0.01750 -0.00017 0.00018 -0.02781 -0.02756 -0.01006 D11 0.34990 0.00125 0.00048 -0.03944 -0.03893 0.31097 D12 -2.73805 -0.00092 -0.00317 -0.06026 -0.06347 -2.80152 D13 2.75924 0.00059 -0.00720 -0.06231 -0.06942 2.68982 D14 -0.32871 -0.00159 -0.01086 -0.08313 -0.09396 -0.42268 D15 -1.44177 0.00039 -0.00733 -0.07483 -0.08217 -1.52394 D16 1.75346 -0.00178 -0.01098 -0.09565 -0.10672 1.64675 D17 3.13133 0.00136 0.00234 0.01384 0.01609 -3.13577 D18 0.04619 -0.00097 -0.00156 -0.00859 -0.01004 0.03614 D19 -3.02946 -0.00085 -0.00376 -0.03353 -0.03724 -3.06669 D20 0.12863 -0.00082 -0.00750 -0.04019 -0.04768 0.08095 D21 0.03097 -0.00033 -0.00103 -0.01039 -0.01139 0.01958 D22 -3.09413 -0.00029 -0.00477 -0.01705 -0.02183 -3.11597 D23 3.02750 0.00059 0.01014 0.03423 0.04445 3.07195 D24 -0.11591 0.00083 0.00430 0.04352 0.04790 -0.06801 D25 -0.03860 0.00032 0.00748 0.01325 0.02072 -0.01788 D26 3.10119 0.00056 0.00164 0.02254 0.02416 3.12535 D27 -0.00550 0.00017 -0.00407 0.00176 -0.00232 -0.00781 D28 -3.13831 -0.00001 -0.00430 -0.00402 -0.00832 3.13656 D29 3.11967 0.00013 -0.00030 0.00840 0.00809 3.12776 D30 -0.01315 -0.00005 -0.00053 0.00262 0.00209 -0.01105 D31 -0.01363 0.00008 0.00290 0.00459 0.00748 -0.00615 D32 3.13448 -0.00001 0.00049 0.00343 0.00392 3.13839 D33 3.11926 0.00025 0.00313 0.01029 0.01341 3.13268 D34 -0.01582 0.00016 0.00072 0.00912 0.00985 -0.00596 D35 0.00616 -0.00010 0.00356 -0.00180 0.00176 0.00792 D36 -3.13186 -0.00014 -0.00073 -0.00179 -0.00250 -3.13436 D37 3.14121 -0.00001 0.00597 -0.00062 0.00535 -3.13663 D38 0.00319 -0.00005 0.00168 -0.00061 0.00108 0.00427 D39 0.02029 -0.00016 -0.00863 -0.00738 -0.01597 0.00431 D40 -3.11947 -0.00040 -0.00272 -0.01679 -0.01947 -3.13895 D41 -3.12488 -0.00012 -0.00433 -0.00739 -0.01171 -3.13659 D42 0.01854 -0.00036 0.00158 -0.01681 -0.01520 0.00334 Item Value Threshold Converged? Maximum Force 0.014691 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.194854 0.001800 NO RMS Displacement 0.058182 0.001200 NO Predicted change in Energy=-8.234028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140122 0.593018 0.088661 2 6 0 -0.253591 -0.307372 1.183224 3 1 0 0.484258 -1.023225 1.544199 4 6 0 -0.973800 0.432107 2.321888 5 8 0 -1.462512 1.527521 2.192970 6 8 0 -0.935990 -0.292945 3.436108 7 1 0 -1.405649 0.201735 4.136346 8 35 0 -1.624842 -1.332580 0.145693 9 6 0 1.247523 0.499369 -0.749154 10 6 0 2.249153 -0.513365 -0.629103 11 6 0 3.356946 -0.480504 -1.443164 12 6 0 3.496023 0.543179 -2.396723 13 6 0 2.522304 1.538514 -2.547339 14 6 0 1.408082 1.519705 -1.737293 15 1 0 0.638018 2.281837 -1.838876 16 1 0 2.645781 2.317144 -3.295061 17 1 0 4.379819 0.557708 -3.031902 18 1 0 4.125769 -1.243659 -1.355705 19 1 0 2.136742 -1.311938 0.098213 20 1 0 -0.539984 1.437302 -0.041372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470979 0.000000 3 H 2.202103 1.089573 0.000000 4 C 2.500804 1.536908 2.201982 0.000000 5 O 2.805325 2.418245 3.273701 1.206396 0.000000 6 O 3.626065 2.354010 2.475830 1.329893 2.266432 7 H 4.350433 3.210507 3.433875 1.879314 2.353222 8 Br 2.612715 2.001962 2.549475 2.876422 3.521061 9 C 1.391776 2.576482 2.856630 3.790792 4.130070 10 C 2.487424 3.096884 2.845708 4.470983 5.089770 11 C 3.721141 4.468094 4.179859 5.810666 6.362453 12 C 4.176325 5.253481 5.201463 6.500534 6.827977 13 C 3.676581 5.002998 5.239925 6.095593 6.192689 14 C 2.408440 3.824760 4.253015 4.830444 4.866964 15 H 2.610635 4.078243 4.732048 4.830261 4.608362 16 H 4.549782 5.945543 6.264877 6.942972 6.900729 17 H 5.264427 6.323301 6.214133 7.572324 7.897636 18 H 4.620060 5.147969 4.660326 6.506803 7.176448 19 H 2.759607 2.810710 2.214709 4.202606 5.040353 20 H 1.091911 2.150708 3.101177 2.604537 2.418984 6 7 8 9 10 6 O 0.000000 7 H 0.977558 0.000000 8 Br 3.518834 4.281061 0.000000 9 C 4.786639 5.567407 3.522395 0.000000 10 C 5.169106 6.048012 4.034756 1.429442 0.000000 11 C 6.501675 7.367408 5.297991 2.427235 1.375130 12 C 7.373178 8.174592 6.017109 2.787859 2.407374 13 C 7.149523 7.866857 5.717903 2.436874 2.822135 14 C 5.961917 6.644830 4.569442 1.429435 2.463506 15 H 6.077209 6.648811 4.703516 2.176278 3.445644 16 H 8.059174 8.724383 6.587678 3.426526 3.908508 17 H 8.415259 9.218576 7.051684 3.876290 3.385318 18 H 7.034681 7.927696 5.944041 3.419116 2.140787 19 H 4.649900 5.580883 3.761940 2.188509 1.085975 20 H 3.904285 4.441772 2.980630 2.139124 3.453956 11 12 13 14 15 11 C 0.000000 12 C 1.405895 0.000000 13 C 2.447909 1.400538 0.000000 14 C 2.808099 2.397488 1.377685 0.000000 15 H 3.896112 3.391507 2.145922 1.088193 0.000000 16 H 3.429594 2.162609 1.086555 2.143466 2.480491 17 H 2.155978 1.088466 2.155723 3.381223 4.289173 18 H 1.086805 2.161732 3.425139 3.894562 4.982669 19 H 2.134484 3.393200 3.908027 3.452279 4.348989 20 H 4.563887 4.757782 3.958247 2.584163 2.309101 16 17 18 19 20 16 H 0.000000 17 H 2.484302 0.000000 18 H 4.316340 2.473682 0.000000 19 H 4.994363 4.280723 2.464704 0.000000 20 H 4.637857 5.824209 5.539339 3.839617 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136787 0.512826 0.435978 2 6 0 1.022952 0.355490 -0.455106 3 1 0 0.834237 0.252508 -1.523258 4 6 0 2.144838 1.358105 -0.141700 5 8 0 2.222017 1.958031 0.902102 6 8 0 2.960308 1.475449 -1.185661 7 1 0 3.662724 2.113914 -0.952006 8 35 0 1.587329 -1.439317 0.228999 9 6 0 -1.480524 0.289657 0.150311 10 6 0 -1.963534 -0.097192 -1.138237 11 6 0 -3.316465 -0.211197 -1.356318 12 6 0 -4.219244 0.043814 -0.309178 13 6 0 -3.773245 0.408204 0.967462 14 6 0 -2.420701 0.528477 1.200224 15 1 0 -2.052127 0.808075 2.185181 16 1 0 -4.487400 0.594445 1.764894 17 1 0 -5.287344 -0.047585 -0.497769 18 1 0 -3.692870 -0.500197 -2.334041 19 1 0 -1.266837 -0.306993 -1.944425 20 1 0 0.130744 0.864963 1.434324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1665836 0.3715965 0.3316576 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 927.2608726696 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.80D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001142 0.001442 -0.001122 Ang= -0.25 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. 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) = -3069.65097546 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002860702 0.001244171 0.000288989 2 6 -0.001079261 -0.000310113 0.002173032 3 1 -0.001097404 0.001254550 -0.000836429 4 6 0.002656044 0.002293640 -0.001872153 5 8 0.000135569 -0.001002083 -0.001549901 6 8 -0.000450207 -0.002186219 0.000879280 7 1 -0.000474600 -0.000187600 0.001183271 8 35 0.000451235 -0.000310164 0.000330210 9 6 0.000088648 0.000620352 0.001116756 10 6 -0.001040804 -0.002988984 0.002890336 11 6 0.003328291 -0.003688026 0.000145542 12 6 0.003407452 -0.000026449 -0.002432083 13 6 0.000646771 0.003466824 -0.003355221 14 6 -0.003482000 0.003223240 -0.000911734 15 1 0.001121402 -0.000657573 0.000407043 16 1 0.000043103 -0.000913335 0.000789860 17 1 -0.001172079 0.000134591 0.000592992 18 1 -0.000968205 0.000850039 0.000013069 19 1 0.000021855 0.000751535 -0.000266924 20 1 0.000724891 -0.001568396 0.000414066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003688026 RMS 0.001664010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003671510 RMS 0.001127952 Search for a local minimum. Step number 16 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -7.65D-04 DEPred=-8.23D-04 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 1.4270D+00 8.1921D-01 Trust test= 9.30D-01 RLast= 2.73D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 -1 1 1 0 -1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00923 0.01431 0.01809 0.02140 Eigenvalues --- 0.02163 0.02183 0.02185 0.02191 0.02198 Eigenvalues --- 0.02243 0.02381 0.02603 0.03200 0.04330 Eigenvalues --- 0.05342 0.06333 0.10526 0.12598 0.14755 Eigenvalues --- 0.15865 0.15992 0.16000 0.16003 0.16044 Eigenvalues --- 0.16168 0.18839 0.20004 0.21992 0.22069 Eigenvalues --- 0.22764 0.23586 0.23796 0.25391 0.25957 Eigenvalues --- 0.30017 0.34157 0.34402 0.34925 0.35055 Eigenvalues --- 0.35174 0.35179 0.35214 0.36062 0.41106 Eigenvalues --- 0.42385 0.45003 0.45990 0.46855 0.47653 Eigenvalues --- 0.51521 0.54685 0.60253 1.02374 RFO step: Lambda=-5.93419553D-04 EMin= 1.61736301D-03 Quartic linear search produced a step of -0.02316. Iteration 1 RMS(Cart)= 0.05202502 RMS(Int)= 0.00180752 Iteration 2 RMS(Cart)= 0.00253616 RMS(Int)= 0.00002902 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00002895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77975 0.00029 -0.00002 0.00471 0.00469 2.78443 R2 4.93732 0.00007 -0.00205 0.01158 0.00954 4.94686 R3 2.63008 0.00215 0.00093 0.00385 0.00478 2.63485 R4 2.06341 -0.00171 -0.00007 -0.00377 -0.00383 2.05958 R5 2.05899 -0.00185 -0.00018 -0.00288 -0.00306 2.05593 R6 2.90434 -0.00239 -0.00032 -0.00464 -0.00497 2.89937 R7 3.78316 -0.00030 0.00006 -0.00163 -0.00158 3.78158 R8 2.27976 -0.00079 0.00003 0.00018 0.00021 2.27997 R9 2.51313 0.00299 0.00015 0.00221 0.00236 2.51549 R10 1.84732 0.00099 0.00005 0.00118 0.00123 1.84855 R11 2.70125 0.00277 0.00017 0.00244 0.00262 2.70388 R12 2.70124 0.00367 0.00006 0.00631 0.00638 2.70762 R13 2.59862 0.00325 0.00015 0.00695 0.00710 2.60572 R14 2.05220 -0.00073 -0.00010 -0.00169 -0.00179 2.05040 R15 2.65676 0.00351 0.00015 0.00382 0.00396 2.66072 R16 2.05376 -0.00128 -0.00008 -0.00278 -0.00286 2.05091 R17 2.64663 0.00336 0.00001 0.00714 0.00714 2.65377 R18 2.05690 -0.00130 -0.00008 -0.00289 -0.00297 2.05394 R19 2.60345 0.00352 0.00023 0.00490 0.00513 2.60858 R20 2.05329 -0.00120 -0.00007 -0.00259 -0.00266 2.05064 R21 2.05639 -0.00129 -0.00008 -0.00275 -0.00283 2.05356 A1 2.23917 -0.00023 0.00011 -0.00623 -0.00611 2.23306 A2 1.97707 -0.00035 -0.00005 -0.00417 -0.00421 1.97287 A3 2.09561 -0.00041 -0.00012 -0.00111 -0.00124 2.09436 A4 1.72309 0.00006 0.00037 -0.00396 -0.00360 1.71950 A5 2.06682 0.00058 -0.00010 0.01044 0.01035 2.07717 A6 2.05717 -0.00006 0.00025 -0.00336 -0.00310 2.05407 A7 1.96298 -0.00022 0.00004 -0.00093 -0.00088 1.96210 A8 1.96926 0.00027 0.00026 0.00136 0.00161 1.97087 A9 1.87454 -0.00037 -0.00001 -0.00004 -0.00006 1.87448 A10 1.88534 0.00031 0.00023 -0.00103 -0.00079 1.88456 A11 2.15022 -0.00160 -0.00027 -0.00564 -0.00601 2.14421 A12 1.92313 -0.00021 0.00018 0.00069 0.00077 1.92390 A13 2.20942 0.00184 0.00007 0.00568 0.00565 2.21507 A14 1.88662 0.00150 0.00015 0.00663 0.00678 1.89340 A15 2.15874 -0.00155 0.00016 -0.00394 -0.00387 2.15487 A16 2.04595 0.00118 -0.00005 0.00272 0.00257 2.04852 A17 2.07724 0.00038 -0.00014 0.00237 0.00217 2.07940 A18 2.09190 0.00008 0.00010 -0.00055 -0.00044 2.09146 A19 2.09983 -0.00024 -0.00007 0.00108 0.00100 2.10083 A20 2.09144 0.00016 -0.00003 -0.00052 -0.00055 2.09088 A21 2.09279 -0.00027 -0.00002 -0.00041 -0.00043 2.09236 A22 2.10072 -0.00001 0.00007 -0.00192 -0.00185 2.09888 A23 2.08967 0.00028 -0.00005 0.00234 0.00228 2.09195 A24 2.11956 0.00029 -0.00004 0.00042 0.00037 2.11993 A25 2.07812 0.00010 0.00001 0.00147 0.00148 2.07961 A26 2.08549 -0.00038 0.00003 -0.00188 -0.00185 2.08365 A27 2.08215 -0.00014 0.00003 0.00024 0.00027 2.08242 A28 2.09934 -0.00013 -0.00001 -0.00085 -0.00087 2.09847 A29 2.10170 0.00027 -0.00001 0.00061 0.00060 2.10230 A30 2.10255 -0.00033 0.00007 -0.00186 -0.00179 2.10076 A31 2.07712 0.00017 0.00000 0.00115 0.00113 2.07826 A32 2.10351 0.00016 -0.00006 0.00071 0.00064 2.10416 D1 0.24401 0.00009 -0.00070 0.00131 0.00060 0.24460 D2 2.58134 0.00020 0.00004 -0.00126 -0.00122 2.58012 D3 -2.88042 -0.00007 0.00037 -0.00230 -0.00192 -2.88234 D4 -0.54308 0.00003 0.00111 -0.00487 -0.00374 -0.54682 D5 -0.04653 0.00018 0.00117 0.02272 0.02388 -0.02265 D6 -3.13372 -0.00017 0.00176 -0.00211 -0.00033 -3.13405 D7 -1.09701 0.00061 0.00040 0.02970 0.03008 -1.06693 D8 2.09899 0.00026 0.00099 0.00488 0.00587 2.10486 D9 3.07713 0.00034 0.00005 0.02636 0.02639 3.10352 D10 -0.01006 -0.00001 0.00064 0.00153 0.00219 -0.00787 D11 0.31097 0.00036 0.00090 -0.10831 -0.10744 0.20353 D12 -2.80152 -0.00080 0.00147 -0.13431 -0.13281 -2.93433 D13 2.68982 0.00032 0.00161 -0.11292 -0.11134 2.57848 D14 -0.42268 -0.00084 0.00218 -0.13891 -0.13671 -0.55938 D15 -1.52394 0.00023 0.00190 -0.11283 -0.11096 -1.63490 D16 1.64675 -0.00093 0.00247 -0.13883 -0.13633 1.51042 D17 -3.13577 0.00072 -0.00037 0.01916 0.01886 -3.11691 D18 0.03614 -0.00041 0.00023 -0.00769 -0.00754 0.02860 D19 -3.06669 -0.00057 0.00086 -0.03553 -0.03464 -3.10133 D20 0.08095 -0.00043 0.00110 -0.03710 -0.03597 0.04498 D21 0.01958 -0.00020 0.00026 -0.01028 -0.01002 0.00956 D22 -3.11597 -0.00005 0.00051 -0.01185 -0.01135 -3.12732 D23 3.07195 0.00037 -0.00103 0.03525 0.03427 3.10622 D24 -0.06801 0.00046 -0.00111 0.03838 0.03732 -0.03069 D25 -0.01788 0.00010 -0.00048 0.01184 0.01135 -0.00653 D26 3.12535 0.00019 -0.00056 0.01497 0.01439 3.13974 D27 -0.00781 0.00013 0.00005 0.00205 0.00210 -0.00571 D28 3.13656 0.00010 0.00019 -0.00059 -0.00040 3.13616 D29 3.12776 -0.00001 -0.00019 0.00361 0.00343 3.13119 D30 -0.01105 -0.00004 -0.00005 0.00097 0.00092 -0.01013 D31 -0.00615 0.00003 -0.00017 0.00506 0.00488 -0.00127 D32 3.13839 -0.00001 -0.00009 0.00262 0.00252 3.14091 D33 3.13268 0.00006 -0.00031 0.00767 0.00736 3.14004 D34 -0.00596 0.00003 -0.00023 0.00523 0.00501 -0.00096 D35 0.00792 -0.00013 -0.00004 -0.00356 -0.00359 0.00433 D36 -3.13436 -0.00008 0.00006 -0.00319 -0.00312 -3.13748 D37 -3.13663 -0.00009 -0.00012 -0.00110 -0.00123 -3.13786 D38 0.00427 -0.00004 -0.00003 -0.00074 -0.00076 0.00351 D39 0.00431 0.00006 0.00037 -0.00500 -0.00461 -0.00030 D40 -3.13895 -0.00003 0.00045 -0.00818 -0.00771 3.13653 D41 -3.13659 0.00001 0.00027 -0.00536 -0.00508 3.14151 D42 0.00334 -0.00008 0.00035 -0.00854 -0.00818 -0.00484 Item Value Threshold Converged? Maximum Force 0.003672 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.246779 0.001800 NO RMS Displacement 0.051978 0.001200 NO Predicted change in Energy=-3.267765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150360 0.607307 0.100628 2 6 0 -0.226651 -0.294380 1.203309 3 1 0 0.525608 -0.991784 1.565765 4 6 0 -0.956180 0.439631 2.336017 5 8 0 -1.366850 1.568789 2.226395 6 8 0 -1.048431 -0.344126 3.408000 7 1 0 -1.536238 0.139316 4.104580 8 35 0 -1.581643 -1.353932 0.180640 9 6 0 1.263073 0.521030 -0.735139 10 6 0 2.262275 -0.496171 -0.616104 11 6 0 3.357833 -0.482830 -1.453308 12 6 0 3.485203 0.527221 -2.425939 13 6 0 2.515363 1.532593 -2.569966 14 6 0 1.414892 1.534409 -1.736617 15 1 0 0.654495 2.305445 -1.827227 16 1 0 2.631741 2.299347 -3.328975 17 1 0 4.353896 0.526711 -3.079171 18 1 0 4.122387 -1.248100 -1.365687 19 1 0 2.160641 -1.280718 0.126484 20 1 0 -0.547601 1.433795 -0.032076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473459 0.000000 3 H 2.201029 1.087952 0.000000 4 C 2.499901 1.534280 2.199531 0.000000 5 O 2.783030 2.412086 3.251825 1.206509 0.000000 6 O 3.644315 2.353394 2.508165 1.331140 2.270864 7 H 4.369812 3.212551 3.460662 1.885331 2.366361 8 Br 2.617765 2.001126 2.547593 2.872930 3.574010 9 C 1.394303 2.577160 2.850723 3.789948 4.096948 10 C 2.488284 3.089618 2.832349 4.466453 5.051179 11 C 3.727063 4.465607 4.170771 5.815550 6.330243 12 C 4.184631 5.255885 5.196179 6.512279 6.802315 13 C 3.685304 5.009398 5.237927 6.108588 6.170735 14 C 2.415374 3.831749 4.251847 4.838064 4.841976 15 H 2.618101 4.088968 4.732941 4.838195 4.589155 16 H 4.558775 5.953102 6.263052 6.958725 6.883646 17 H 5.271370 6.324179 6.207822 7.584772 7.871588 18 H 4.622728 5.140375 4.647142 6.507142 7.139303 19 H 2.757996 2.798496 2.197350 4.190014 4.997251 20 H 1.089882 2.148436 3.096500 2.600608 2.406259 6 7 8 9 10 6 O 0.000000 7 H 0.978210 0.000000 8 Br 3.423431 4.198709 0.000000 9 C 4.822567 5.603992 3.527965 0.000000 10 C 5.213187 6.092406 4.018241 1.430829 0.000000 11 C 6.562524 7.431629 5.275132 2.431361 1.378888 12 C 7.439619 8.247001 6.000492 2.792258 2.412132 13 C 7.208244 7.931346 5.716932 2.440918 2.827987 14 C 6.005326 6.691415 4.582315 1.432810 2.469183 15 H 6.109647 6.684143 4.735280 2.178798 3.449758 16 H 8.119018 8.791787 6.589115 3.429817 3.912939 17 H 8.486866 9.297852 7.028073 3.879138 3.389376 18 H 7.095254 7.991795 5.910862 3.420978 2.141795 19 H 4.684411 5.613258 3.743392 2.189593 1.085026 20 H 3.904608 4.445785 2.980925 2.146155 3.458506 11 12 13 14 15 11 C 0.000000 12 C 1.407990 0.000000 13 C 2.453285 1.404317 0.000000 14 C 2.815055 2.403285 1.380402 0.000000 15 H 3.901580 3.396093 2.147508 1.086697 0.000000 16 H 3.433051 2.164324 1.085150 2.145100 2.482899 17 H 2.157487 1.086896 2.156686 3.384620 4.291484 18 H 1.085292 2.163770 3.430024 3.900061 4.986680 19 H 2.136734 3.396758 3.912977 3.457199 4.352704 20 H 4.576654 4.776606 3.978994 2.601339 2.329673 16 17 18 19 20 16 H 0.000000 17 H 2.484040 0.000000 18 H 4.319826 2.477817 0.000000 19 H 4.997899 4.284086 2.464972 0.000000 20 H 4.661216 5.842283 5.547961 3.837747 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138316 0.552218 0.416453 2 6 0 1.021497 0.346062 -0.468654 3 1 0 0.828257 0.198437 -1.529081 4 6 0 2.148085 1.352623 -0.200983 5 8 0 2.166124 2.072748 0.766879 6 8 0 3.053789 1.299605 -1.175060 7 1 0 3.769571 1.933326 -0.967821 8 35 0 1.578210 -1.420134 0.289718 9 6 0 -1.484341 0.324221 0.133052 10 6 0 -1.955572 -0.143300 -1.134480 11 6 0 -3.308919 -0.298071 -1.348564 12 6 0 -4.220654 -0.002153 -0.317251 13 6 0 -3.784986 0.450192 0.938808 14 6 0 -2.433369 0.613479 1.166793 15 1 0 -2.074187 0.966837 2.129622 16 1 0 -4.504977 0.668766 1.720721 17 1 0 -5.284832 -0.127784 -0.499142 18 1 0 -3.674215 -0.647400 -2.308974 19 1 0 -1.253637 -0.380986 -1.926991 20 1 0 0.136815 0.943031 1.395948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1826417 0.3713814 0.3309766 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 927.5628093481 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.89D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999618 0.027507 0.002564 0.000871 Ang= 3.17 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -3069.65133130 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055696 -0.000729881 0.000875285 2 6 -0.000883948 0.000926878 0.000356332 3 1 -0.000486469 0.000263418 -0.000251369 4 6 0.000434305 0.000295471 -0.001591030 5 8 0.000394957 -0.000427482 -0.000120349 6 8 -0.000195996 -0.000548744 0.000529479 7 1 0.000028440 -0.000109902 0.000300383 8 35 0.000520007 -0.000388660 0.000265173 9 6 -0.001607470 0.001319301 0.000611019 10 6 0.001201234 -0.000818236 0.000198682 11 6 0.000061871 -0.001350796 0.001015620 12 6 0.000111299 0.000649861 -0.000716856 13 6 0.000419315 0.000597611 -0.000524526 14 6 -0.000640418 0.000481821 -0.000724226 15 1 0.000160048 -0.000315196 0.000050185 16 1 0.000183476 -0.000159074 0.000252475 17 1 -0.000271160 0.000022283 0.000067553 18 1 -0.000211730 0.000168973 -0.000164565 19 1 -0.000120445 0.000168561 -0.000148507 20 1 0.000958380 -0.000046207 -0.000280757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001607470 RMS 0.000604715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001327726 RMS 0.000374658 Search for a local minimum. Step number 17 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 DE= -3.56D-04 DEPred=-3.27D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 1.4270D+00 9.5119D-01 Trust test= 1.09D+00 RLast= 3.17D-01 DXMaxT set to 9.51D-01 ITU= 1 1 1 0 -1 1 1 0 -1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00930 0.01353 0.01850 0.02139 Eigenvalues --- 0.02163 0.02183 0.02186 0.02191 0.02198 Eigenvalues --- 0.02262 0.02377 0.02610 0.03220 0.04313 Eigenvalues --- 0.05422 0.06558 0.10473 0.12633 0.14921 Eigenvalues --- 0.15863 0.15975 0.16000 0.16001 0.16087 Eigenvalues --- 0.16113 0.18785 0.19960 0.21992 0.22009 Eigenvalues --- 0.22981 0.23657 0.23831 0.25216 0.25896 Eigenvalues --- 0.29977 0.34067 0.34382 0.34938 0.35054 Eigenvalues --- 0.35174 0.35180 0.35224 0.35693 0.40918 Eigenvalues --- 0.42419 0.45010 0.46141 0.46564 0.47573 Eigenvalues --- 0.51340 0.51878 0.59554 1.02278 RFO step: Lambda=-8.00970482D-05 EMin= 1.61673262D-03 Quartic linear search produced a step of 0.15753. Iteration 1 RMS(Cart)= 0.02144732 RMS(Int)= 0.00032750 Iteration 2 RMS(Cart)= 0.00040971 RMS(Int)= 0.00001045 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78443 -0.00044 0.00074 -0.00181 -0.00106 2.78337 R2 4.94686 0.00006 0.00150 0.01338 0.01486 4.96172 R3 2.63485 -0.00057 0.00075 -0.00352 -0.00277 2.63208 R4 2.05958 -0.00061 -0.00060 -0.00147 -0.00208 2.05750 R5 2.05593 -0.00059 -0.00048 -0.00105 -0.00153 2.05440 R6 2.89937 -0.00133 -0.00078 -0.00361 -0.00439 2.89498 R7 3.78158 -0.00030 -0.00025 -0.00470 -0.00493 3.77665 R8 2.27997 -0.00052 0.00003 -0.00043 -0.00040 2.27957 R9 2.51549 0.00106 0.00037 0.00132 0.00169 2.51718 R10 1.84855 0.00015 0.00019 -0.00002 0.00018 1.84872 R11 2.70388 0.00122 0.00041 0.00259 0.00301 2.70688 R12 2.70762 0.00083 0.00100 0.00172 0.00272 2.71034 R13 2.60572 -0.00028 0.00112 -0.00178 -0.00066 2.60506 R14 2.05040 -0.00021 -0.00028 -0.00037 -0.00065 2.04975 R15 2.66072 0.00118 0.00062 0.00187 0.00249 2.66321 R16 2.05091 -0.00028 -0.00045 -0.00033 -0.00078 2.05012 R17 2.65377 0.00017 0.00112 -0.00031 0.00081 2.65458 R18 2.05394 -0.00026 -0.00047 -0.00027 -0.00074 2.05320 R19 2.60858 0.00055 0.00081 0.00007 0.00088 2.60946 R20 2.05064 -0.00027 -0.00042 -0.00036 -0.00078 2.04985 R21 2.05356 -0.00034 -0.00045 -0.00061 -0.00106 2.05250 A1 2.23306 0.00060 -0.00096 0.00432 0.00335 2.23641 A2 1.97287 0.00022 -0.00066 0.00195 0.00128 1.97415 A3 2.09436 -0.00020 -0.00020 -0.00155 -0.00173 2.09263 A4 1.71950 0.00070 -0.00057 0.00472 0.00416 1.72365 A5 2.07717 -0.00082 0.00163 -0.00617 -0.00455 2.07261 A6 2.05407 -0.00014 -0.00049 -0.00130 -0.00180 2.05227 A7 1.96210 0.00010 -0.00014 0.00133 0.00117 1.96327 A8 1.97087 -0.00002 0.00025 -0.00315 -0.00289 1.96798 A9 1.87448 -0.00063 -0.00001 -0.00566 -0.00568 1.86880 A10 1.88456 0.00047 -0.00012 0.00164 0.00149 1.88605 A11 2.14421 -0.00021 -0.00095 0.00044 -0.00053 2.14369 A12 1.92390 -0.00011 0.00012 -0.00065 -0.00055 1.92335 A13 2.21507 0.00032 0.00089 0.00020 0.00107 2.21614 A14 1.89340 0.00049 0.00107 0.00217 0.00324 1.89664 A15 2.15487 -0.00049 -0.00061 -0.00166 -0.00231 2.15256 A16 2.04852 0.00053 0.00041 0.00219 0.00256 2.05108 A17 2.07940 -0.00003 0.00034 -0.00031 0.00000 2.07941 A18 2.09146 0.00009 -0.00007 0.00055 0.00048 2.09194 A19 2.10083 -0.00018 0.00016 -0.00092 -0.00077 2.10006 A20 2.09088 0.00008 -0.00009 0.00034 0.00025 2.09113 A21 2.09236 -0.00021 -0.00007 -0.00114 -0.00121 2.09115 A22 2.09888 0.00019 -0.00029 0.00125 0.00096 2.09983 A23 2.09195 0.00002 0.00036 -0.00011 0.00025 2.09220 A24 2.11993 0.00034 0.00006 0.00166 0.00171 2.12164 A25 2.07961 -0.00009 0.00023 -0.00037 -0.00013 2.07948 A26 2.08365 -0.00025 -0.00029 -0.00129 -0.00158 2.08207 A27 2.08242 -0.00008 0.00004 -0.00059 -0.00056 2.08186 A28 2.09847 -0.00012 -0.00014 -0.00093 -0.00106 2.09741 A29 2.10230 0.00020 0.00009 0.00152 0.00161 2.10391 A30 2.10076 -0.00010 -0.00028 -0.00015 -0.00043 2.10033 A31 2.07826 -0.00004 0.00018 -0.00083 -0.00065 2.07761 A32 2.10416 0.00014 0.00010 0.00097 0.00107 2.10522 D1 0.24460 0.00022 0.00009 0.00746 0.00757 0.25217 D2 2.58012 0.00014 -0.00019 0.00264 0.00246 2.58258 D3 -2.88234 0.00010 -0.00030 -0.00004 -0.00034 -2.88268 D4 -0.54682 0.00002 -0.00059 -0.00486 -0.00546 -0.55228 D5 -0.02265 -0.00005 0.00376 -0.01132 -0.00756 -0.03022 D6 -3.13405 -0.00019 -0.00005 -0.01979 -0.01985 3.12929 D7 -1.06693 0.00013 0.00474 -0.00393 0.00082 -1.06611 D8 2.10486 -0.00001 0.00093 -0.01240 -0.01147 2.09339 D9 3.10352 0.00008 0.00416 -0.00336 0.00079 3.10431 D10 -0.00787 -0.00006 0.00034 -0.01184 -0.01150 -0.01937 D11 0.20353 0.00013 -0.01692 -0.02428 -0.04120 0.16233 D12 -2.93433 0.00020 -0.02092 -0.02039 -0.04130 -2.97563 D13 2.57848 0.00000 -0.01754 -0.02811 -0.04566 2.53282 D14 -0.55938 0.00007 -0.02154 -0.02422 -0.04575 -0.60513 D15 -1.63490 -0.00049 -0.01748 -0.03595 -0.05345 -1.68835 D16 1.51042 -0.00041 -0.02148 -0.03206 -0.05354 1.45688 D17 -3.11691 -0.00012 0.00297 -0.00546 -0.00247 -3.11938 D18 0.02860 -0.00005 -0.00119 -0.00137 -0.00257 0.02603 D19 -3.10133 -0.00021 -0.00546 -0.01048 -0.01592 -3.11725 D20 0.04498 -0.00004 -0.00567 -0.00444 -0.01010 0.03488 D21 0.00956 -0.00006 -0.00158 -0.00182 -0.00340 0.00616 D22 -3.12732 0.00011 -0.00179 0.00421 0.00242 -3.12490 D23 3.10622 0.00001 0.00540 0.00275 0.00817 3.11439 D24 -0.03069 0.00009 0.00588 0.00537 0.01127 -0.01942 D25 -0.00653 -0.00012 0.00179 -0.00531 -0.00353 -0.01007 D26 3.13974 -0.00004 0.00227 -0.00269 -0.00044 3.13931 D27 -0.00571 0.00014 0.00033 0.00524 0.00558 -0.00014 D28 3.13616 0.00014 -0.00006 0.00586 0.00580 -3.14123 D29 3.13119 -0.00003 0.00054 -0.00076 -0.00022 3.13097 D30 -0.01013 -0.00002 0.00015 -0.00014 0.00001 -0.01012 D31 -0.00127 -0.00005 0.00077 -0.00175 -0.00098 -0.00225 D32 3.14091 -0.00002 0.00040 -0.00068 -0.00029 3.14063 D33 3.14004 -0.00006 0.00116 -0.00236 -0.00120 3.13884 D34 -0.00096 -0.00003 0.00079 -0.00130 -0.00051 -0.00147 D35 0.00433 -0.00012 -0.00057 -0.00538 -0.00595 -0.00162 D36 -3.13748 -0.00004 -0.00049 -0.00180 -0.00230 -3.13978 D37 -3.13786 -0.00015 -0.00019 -0.00645 -0.00665 3.13868 D38 0.00351 -0.00007 -0.00012 -0.00287 -0.00299 0.00052 D39 -0.00030 0.00020 -0.00073 0.00880 0.00807 0.00777 D40 3.13653 0.00013 -0.00121 0.00613 0.00492 3.14146 D41 3.14151 0.00012 -0.00080 0.00521 0.00440 -3.13727 D42 -0.00484 0.00004 -0.00129 0.00254 0.00125 -0.00358 Item Value Threshold Converged? Maximum Force 0.001328 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.086572 0.001800 NO RMS Displacement 0.021426 0.001200 NO Predicted change in Energy=-5.156711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160120 0.615748 0.109716 2 6 0 -0.222214 -0.288958 1.207327 3 1 0 0.529566 -0.984908 1.571132 4 6 0 -0.952621 0.439709 2.339775 5 8 0 -1.324133 1.583745 2.248602 6 8 0 -1.094243 -0.367380 3.389953 7 1 0 -1.580077 0.112532 4.090472 8 35 0 -1.568546 -1.358924 0.189173 9 6 0 1.271260 0.532575 -0.726018 10 6 0 2.272630 -0.484527 -0.605235 11 6 0 3.359125 -0.482191 -1.453703 12 6 0 3.478890 0.521236 -2.436019 13 6 0 2.511013 1.529209 -2.579242 14 6 0 1.414809 1.537168 -1.739559 15 1 0 0.653431 2.306343 -1.831046 16 1 0 2.624938 2.289700 -3.344309 17 1 0 4.340106 0.513205 -3.098390 18 1 0 4.121684 -1.249182 -1.368939 19 1 0 2.175417 -1.262510 0.144312 20 1 0 -0.536982 1.440960 -0.026390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472896 0.000000 3 H 2.198710 1.087140 0.000000 4 C 2.498469 1.531955 2.194817 0.000000 5 O 2.777564 2.409460 3.239312 1.206297 0.000000 6 O 3.646906 2.351688 2.515195 1.332037 2.272096 7 H 4.373548 3.212088 3.464396 1.888302 2.371172 8 Br 2.625629 1.998518 2.540035 2.870459 3.600040 9 C 1.392839 2.577442 2.851274 3.788583 4.085265 10 C 2.486858 3.089964 2.832883 4.464252 5.035757 11 C 3.726041 4.465916 4.172380 5.816487 6.317282 12 C 4.183770 5.256287 5.198484 6.515608 6.792910 13 C 3.686679 5.011424 5.241424 6.113960 6.165987 14 C 2.417246 3.833891 4.255020 4.842531 4.838326 15 H 2.620691 4.090728 4.735239 4.843498 4.590908 16 H 4.561549 5.955933 6.266993 6.966362 6.882891 17 H 5.270175 6.324352 6.210394 7.588939 7.862568 18 H 4.621513 5.140879 4.649427 6.508109 7.125238 19 H 2.755081 2.797578 2.195838 4.183567 4.977556 20 H 1.088784 2.147965 3.094259 2.602690 2.411552 6 7 8 9 10 6 O 0.000000 7 H 0.978303 0.000000 8 Br 3.384245 4.169586 0.000000 9 C 4.831846 5.612943 3.532682 0.000000 10 C 5.226001 6.103236 4.018743 1.432420 0.000000 11 C 6.580780 7.448978 5.267793 2.432787 1.378540 12 C 7.459566 8.267724 5.991932 2.792465 2.412134 13 C 7.226770 7.951671 5.713864 2.442275 2.829958 14 C 6.019513 6.707323 4.583423 1.434252 2.471801 15 H 6.120620 6.698189 4.738422 2.179232 3.451576 16 H 8.138959 8.814656 6.586597 3.431527 3.914458 17 H 8.509181 9.321418 7.016061 3.878961 3.389062 18 H 7.115513 8.010588 5.900719 3.422415 2.141715 19 H 4.693199 5.618421 3.745473 2.190275 1.084679 20 H 3.905385 4.449867 2.991645 2.141117 3.454922 11 12 13 14 15 11 C 0.000000 12 C 1.409310 0.000000 13 C 2.455984 1.404745 0.000000 14 C 2.817781 2.403665 1.380867 0.000000 15 H 3.903727 3.396442 2.148103 1.086138 0.000000 16 H 3.434647 2.163721 1.084736 2.146145 2.485374 17 H 2.158270 1.086505 2.155774 3.384123 4.291047 18 H 1.084877 2.164769 3.431990 3.902343 4.988395 19 H 2.136285 3.396896 3.914597 3.459147 4.353757 20 H 4.573333 4.772780 3.976822 2.598787 2.328681 16 17 18 19 20 16 H 0.000000 17 H 2.481575 0.000000 18 H 4.320419 2.478853 0.000000 19 H 4.999074 4.284175 2.465373 0.000000 20 H 4.661189 5.838142 5.544590 3.833406 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140898 0.569951 0.407001 2 6 0 1.022446 0.343687 -0.467560 3 1 0 0.832893 0.182200 -1.525796 4 6 0 2.150276 1.349026 -0.214216 5 8 0 2.145972 2.115539 0.717230 6 8 0 3.085683 1.237851 -1.156009 7 1 0 3.802936 1.874131 -0.961654 8 35 0 1.574873 -1.414888 0.304655 9 6 0 -1.485678 0.340393 0.126161 10 6 0 -1.954257 -0.144089 -1.137777 11 6 0 -3.305475 -0.318752 -1.347719 12 6 0 -4.219104 -0.019748 -0.317170 13 6 0 -3.788014 0.454022 0.933034 14 6 0 -2.437224 0.629596 1.159603 15 1 0 -2.079917 0.994830 2.118056 16 1 0 -4.510836 0.675520 1.710929 17 1 0 -5.281713 -0.160563 -0.494730 18 1 0 -3.668397 -0.685584 -2.302015 19 1 0 -1.250410 -0.383604 -1.927563 20 1 0 0.129232 0.972495 1.381906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1878459 0.3714814 0.3307056 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 927.7401911048 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.92D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007286 0.000888 0.000218 Ang= 0.84 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. 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) = -3069.65138458 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000635062 -0.000189834 0.000242244 2 6 -0.000338064 0.000297353 0.000533583 3 1 0.000157505 -0.000002086 0.000037157 4 6 0.000197560 -0.000149024 -0.000464555 5 8 0.000094936 0.000037791 0.000027835 6 8 -0.000127388 -0.000093274 0.000288385 7 1 0.000097508 0.000010538 -0.000050356 8 35 0.000096717 -0.000371264 -0.000260564 9 6 -0.000308073 0.000335895 -0.000342261 10 6 0.000438893 -0.000306487 -0.000387543 11 6 -0.000123214 -0.000196909 0.000342643 12 6 -0.000135713 0.000290015 -0.000088288 13 6 0.000036682 -0.000252422 -0.000001268 14 6 0.000274365 0.000055378 0.000286177 15 1 -0.000087329 -0.000020663 -0.000024041 16 1 0.000035160 0.000025276 0.000032855 17 1 0.000035802 -0.000012580 -0.000008166 18 1 0.000037284 0.000051684 -0.000100457 19 1 -0.000067365 0.000088288 0.000114562 20 1 0.000319794 0.000402325 -0.000177942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635062 RMS 0.000232821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000587454 RMS 0.000144518 Search for a local minimum. Step number 18 out of a maximum of 105 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 16 17 18 DE= -5.33D-05 DEPred=-5.16D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.5997D+00 3.7262D-01 Trust test= 1.03D+00 RLast= 1.24D-01 DXMaxT set to 9.51D-01 ITU= 1 1 1 1 0 -1 1 1 0 -1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00158 0.00976 0.01419 0.01847 0.02128 Eigenvalues --- 0.02163 0.02174 0.02184 0.02190 0.02196 Eigenvalues --- 0.02323 0.02435 0.02601 0.03193 0.04301 Eigenvalues --- 0.05604 0.06544 0.10538 0.12558 0.13533 Eigenvalues --- 0.15934 0.15996 0.15999 0.16031 0.16058 Eigenvalues --- 0.16224 0.18480 0.20146 0.21912 0.22015 Eigenvalues --- 0.23053 0.23730 0.23841 0.24933 0.25874 Eigenvalues --- 0.29349 0.33999 0.34448 0.34966 0.35069 Eigenvalues --- 0.35174 0.35179 0.35233 0.36117 0.40981 Eigenvalues --- 0.42472 0.44891 0.46201 0.46446 0.47722 Eigenvalues --- 0.51331 0.52178 0.59143 1.02274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-5.00760869D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06171 -0.06171 Iteration 1 RMS(Cart)= 0.00686699 RMS(Int)= 0.00003019 Iteration 2 RMS(Cart)= 0.00003264 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78337 0.00018 -0.00007 -0.00004 -0.00010 2.78327 R2 4.96172 -0.00004 0.00092 -0.00269 -0.00177 4.95995 R3 2.63208 0.00021 -0.00017 0.00071 0.00054 2.63262 R4 2.05750 0.00012 -0.00013 0.00014 0.00001 2.05751 R5 2.05440 0.00012 -0.00009 0.00025 0.00016 2.05455 R6 2.89498 -0.00035 -0.00027 -0.00186 -0.00213 2.89285 R7 3.77665 0.00033 -0.00030 0.00206 0.00176 3.77841 R8 2.27957 0.00001 -0.00002 0.00008 0.00005 2.27962 R9 2.51718 0.00023 0.00010 0.00035 0.00045 2.51764 R10 1.84872 -0.00007 0.00001 -0.00014 -0.00013 1.84859 R11 2.70688 0.00037 0.00019 0.00076 0.00095 2.70783 R12 2.71034 -0.00019 0.00017 -0.00045 -0.00028 2.71006 R13 2.60506 -0.00019 -0.00004 -0.00018 -0.00022 2.60484 R14 2.04975 0.00002 -0.00004 0.00005 0.00000 2.04975 R15 2.66321 0.00012 0.00015 0.00046 0.00061 2.66382 R16 2.05012 -0.00002 -0.00005 -0.00013 -0.00018 2.04994 R17 2.65458 -0.00018 0.00005 -0.00028 -0.00023 2.65435 R18 2.05320 0.00003 -0.00005 -0.00001 -0.00005 2.05314 R19 2.60946 -0.00001 0.00005 0.00028 0.00033 2.60979 R20 2.04985 0.00000 -0.00005 -0.00010 -0.00014 2.04971 R21 2.05250 0.00005 -0.00007 0.00004 -0.00003 2.05248 A1 2.23641 0.00005 0.00021 -0.00031 -0.00011 2.23630 A2 1.97415 0.00027 0.00008 0.00177 0.00185 1.97599 A3 2.09263 -0.00037 -0.00011 -0.00205 -0.00215 2.09048 A4 1.72365 0.00052 0.00026 0.00600 0.00626 1.72992 A5 2.07261 -0.00032 -0.00028 -0.00149 -0.00178 2.07083 A6 2.05227 -0.00006 -0.00011 -0.00106 -0.00117 2.05110 A7 1.96327 -0.00007 0.00007 -0.00003 0.00004 1.96331 A8 1.96798 0.00002 -0.00018 0.00015 -0.00003 1.96794 A9 1.86880 -0.00023 -0.00035 0.00003 -0.00032 1.86847 A10 1.88605 0.00059 0.00009 0.00324 0.00333 1.88938 A11 2.14369 -0.00012 -0.00003 -0.00093 -0.00097 2.14272 A12 1.92335 0.00020 -0.00003 0.00098 0.00094 1.92429 A13 2.21614 -0.00009 0.00007 -0.00005 0.00001 2.21616 A14 1.89664 -0.00007 0.00020 -0.00028 -0.00008 1.89656 A15 2.15256 -0.00002 -0.00014 -0.00019 -0.00033 2.15223 A16 2.05108 0.00010 0.00016 0.00020 0.00036 2.05145 A17 2.07941 -0.00008 0.00000 -0.00003 -0.00003 2.07938 A18 2.09194 0.00006 0.00003 0.00032 0.00035 2.09229 A19 2.10006 -0.00016 -0.00005 -0.00104 -0.00109 2.09898 A20 2.09113 0.00010 0.00002 0.00073 0.00075 2.09188 A21 2.09115 -0.00009 -0.00007 -0.00047 -0.00055 2.09060 A22 2.09983 0.00016 0.00006 0.00090 0.00096 2.10080 A23 2.09220 -0.00007 0.00002 -0.00043 -0.00042 2.09179 A24 2.12164 0.00003 0.00011 0.00012 0.00022 2.12186 A25 2.07948 -0.00004 -0.00001 -0.00013 -0.00013 2.07934 A26 2.08207 0.00001 -0.00010 0.00001 -0.00009 2.08198 A27 2.08186 0.00008 -0.00003 0.00032 0.00029 2.08215 A28 2.09741 -0.00005 -0.00007 -0.00025 -0.00032 2.09709 A29 2.10391 -0.00003 0.00010 -0.00007 0.00003 2.10394 A30 2.10033 0.00000 -0.00003 -0.00025 -0.00028 2.10005 A31 2.07761 -0.00004 -0.00004 -0.00004 -0.00008 2.07753 A32 2.10522 0.00003 0.00007 0.00030 0.00036 2.10559 D1 0.25217 0.00006 0.00047 0.00012 0.00059 0.25276 D2 2.58258 -0.00005 0.00015 -0.00082 -0.00067 2.58191 D3 -2.88268 0.00015 -0.00002 0.00620 0.00618 -2.87650 D4 -0.55228 0.00004 -0.00034 0.00526 0.00492 -0.54736 D5 -0.03022 0.00008 -0.00047 0.00947 0.00900 -0.02122 D6 3.12929 0.00012 -0.00122 0.01018 0.00895 3.13824 D7 -1.06611 0.00010 0.00005 0.00870 0.00876 -1.05736 D8 2.09339 0.00013 -0.00071 0.00942 0.00871 2.10210 D9 3.10431 -0.00001 0.00005 0.00311 0.00316 3.10747 D10 -0.01937 0.00003 -0.00071 0.00382 0.00311 -0.01626 D11 0.16233 -0.00001 -0.00254 -0.01655 -0.01909 0.14324 D12 -2.97563 0.00010 -0.00255 -0.01459 -0.01713 -2.99276 D13 2.53282 -0.00016 -0.00282 -0.01802 -0.02083 2.51199 D14 -0.60513 -0.00004 -0.00282 -0.01605 -0.01888 -0.62401 D15 -1.68835 -0.00005 -0.00330 -0.01579 -0.01908 -1.70743 D16 1.45688 0.00007 -0.00330 -0.01382 -0.01713 1.43975 D17 -3.11938 -0.00013 -0.00015 -0.00372 -0.00387 -3.12325 D18 0.02603 -0.00001 -0.00016 -0.00165 -0.00181 0.02422 D19 -3.11725 0.00002 -0.00098 -0.00027 -0.00125 -3.11850 D20 0.03488 -0.00003 -0.00062 -0.00133 -0.00195 0.03293 D21 0.00616 -0.00001 -0.00021 -0.00099 -0.00120 0.00496 D22 -3.12490 -0.00006 0.00015 -0.00205 -0.00190 -3.12680 D23 3.11439 0.00001 0.00050 0.00021 0.00071 3.11510 D24 -0.01942 -0.00005 0.00070 -0.00137 -0.00067 -0.02010 D25 -0.01007 0.00004 -0.00022 0.00089 0.00067 -0.00940 D26 3.13931 -0.00002 -0.00003 -0.00069 -0.00072 3.13859 D27 -0.00014 -0.00001 0.00034 0.00055 0.00090 0.00076 D28 -3.14123 0.00000 0.00036 0.00076 0.00111 -3.14011 D29 3.13097 0.00004 -0.00001 0.00160 0.00159 3.13256 D30 -0.01012 0.00004 0.00000 0.00180 0.00180 -0.00832 D31 -0.00225 0.00001 -0.00006 0.00000 -0.00006 -0.00231 D32 3.14063 0.00001 -0.00002 0.00022 0.00020 3.14083 D33 3.13884 0.00000 -0.00007 -0.00020 -0.00027 3.13857 D34 -0.00147 0.00000 -0.00003 0.00002 -0.00001 -0.00148 D35 -0.00162 0.00002 -0.00037 -0.00011 -0.00048 -0.00210 D36 -3.13978 -0.00002 -0.00014 -0.00102 -0.00116 -3.14094 D37 3.13868 0.00002 -0.00041 -0.00033 -0.00074 3.13794 D38 0.00052 -0.00002 -0.00018 -0.00124 -0.00142 -0.00090 D39 0.00777 -0.00004 0.00050 -0.00034 0.00016 0.00793 D40 3.14146 0.00002 0.00030 0.00126 0.00156 -3.14017 D41 -3.13727 -0.00001 0.00027 0.00057 0.00084 -3.13643 D42 -0.00358 0.00005 0.00008 0.00217 0.00224 -0.00134 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.025523 0.001800 NO RMS Displacement 0.006866 0.001200 NO Predicted change in Energy=-9.411965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158572 0.613268 0.109114 2 6 0 -0.218753 -0.288281 1.210974 3 1 0 0.537758 -0.977900 1.577269 4 6 0 -0.951141 0.441438 2.339936 5 8 0 -1.310627 1.589440 2.250041 6 8 0 -1.107617 -0.367646 3.386767 7 1 0 -1.591668 0.115455 4.086227 8 35 0 -1.556692 -1.371590 0.194042 9 6 0 1.270120 0.531784 -0.726716 10 6 0 2.271214 -0.486519 -0.607832 11 6 0 3.357411 -0.484053 -1.456489 12 6 0 3.477751 0.521710 -2.436809 13 6 0 2.511107 1.531058 -2.577463 14 6 0 1.414676 1.538510 -1.737785 15 1 0 0.653412 2.307906 -1.828204 16 1 0 2.626478 2.293488 -3.340272 17 1 0 4.338520 0.514019 -3.099720 18 1 0 4.119238 -1.251927 -1.374380 19 1 0 2.173124 -1.264691 0.141409 20 1 0 -0.538710 1.438083 -0.028501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472841 0.000000 3 H 2.197971 1.087224 0.000000 4 C 2.497510 1.530829 2.193856 0.000000 5 O 2.773991 2.407838 3.234252 1.206325 0.000000 6 O 3.648073 2.351691 2.520705 1.332275 2.272343 7 H 4.373624 3.211694 3.467673 1.888405 2.371327 8 Br 2.624691 1.999448 2.540675 2.873783 3.613223 9 C 1.393123 2.577576 2.850236 3.787681 4.079213 10 C 2.487327 3.089869 2.832135 4.464752 5.030569 11 C 3.726634 4.465718 4.171093 5.816615 6.310968 12 C 4.184143 5.256097 5.196654 6.514509 6.784923 13 C 3.687066 5.011426 5.239349 6.111894 6.157423 14 C 2.417624 3.834115 4.253338 4.840296 4.830386 15 H 2.621043 4.091145 4.733618 4.840629 4.583201 16 H 4.562013 5.956065 6.264737 6.963779 6.873724 17 H 5.270524 6.324121 6.208529 7.587861 7.854256 18 H 4.622400 5.141093 4.649121 6.509407 7.119918 19 H 2.754304 2.796144 2.195077 4.183949 4.972817 20 H 1.088789 2.149187 3.094229 2.602479 2.410502 6 7 8 9 10 6 O 0.000000 7 H 0.978232 0.000000 8 Br 3.376843 4.166730 0.000000 9 C 4.835634 5.614944 3.530084 0.000000 10 C 5.233302 6.108881 4.009889 1.432921 0.000000 11 C 6.588411 7.454831 5.259314 2.433368 1.378423 12 C 7.465293 8.271279 5.987619 2.792517 2.411932 13 C 7.229958 7.952451 5.714333 2.442102 2.829773 14 C 6.021331 6.706885 4.585811 1.434104 2.472083 15 H 6.120109 6.695351 4.744758 2.179039 3.451869 16 H 8.141140 8.814163 6.589619 3.431323 3.914190 17 H 8.515413 9.325439 7.011270 3.878986 3.388855 18 H 7.125342 8.018879 5.889860 3.423239 2.142111 19 H 4.701096 5.624949 3.731719 2.190064 1.084682 20 H 3.904917 4.448489 2.996678 2.140268 3.454763 11 12 13 14 15 11 C 0.000000 12 C 1.409634 0.000000 13 C 2.456316 1.404623 0.000000 14 C 2.818530 2.403913 1.381042 0.000000 15 H 3.904461 3.396732 2.148468 1.086125 0.000000 16 H 3.434769 2.163356 1.084660 2.146257 2.485869 17 H 2.158455 1.086477 2.155587 3.384274 4.291247 18 H 1.084782 2.164729 3.431982 3.902981 4.989020 19 H 2.136636 3.397130 3.914424 3.458981 4.353430 20 H 4.573130 4.771964 3.975831 2.597586 2.327375 16 17 18 19 20 16 H 0.000000 17 H 2.481020 0.000000 18 H 4.320073 2.478598 0.000000 19 H 4.998827 4.284585 2.466808 0.000000 20 H 4.660252 5.837263 5.544730 3.832480 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139431 0.574162 0.403416 2 6 0 1.023918 0.341789 -0.469443 3 1 0 0.833150 0.172927 -1.526395 4 6 0 2.150187 1.349268 -0.224612 5 8 0 2.135253 2.135817 0.689902 6 8 0 3.096541 1.217751 -1.153091 7 1 0 3.810742 1.859283 -0.965229 8 35 0 1.572338 -1.413569 0.315251 9 6 0 -1.484369 0.341860 0.124186 10 6 0 -1.951395 -0.162605 -1.133059 11 6 0 -3.302139 -0.340500 -1.342571 12 6 0 -4.217255 -0.023966 -0.318149 13 6 0 -3.788001 0.470329 0.924582 14 6 0 -2.437378 0.648829 1.150927 15 1 0 -2.081281 1.028438 2.104216 16 1 0 -4.512245 0.705853 1.696908 17 1 0 -5.279606 -0.167569 -0.494839 18 1 0 -3.664292 -0.723187 -2.290805 19 1 0 -1.245612 -0.413716 -1.917500 20 1 0 0.128136 0.989346 1.373721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1874446 0.3720294 0.3306161 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 927.7876138117 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.92D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005430 0.000378 0.000071 Ang= 0.62 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -3069.65139779 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091832 0.000259207 0.000227507 2 6 -0.000321745 -0.000104807 -0.000125887 3 1 0.000084089 -0.000040150 0.000073790 4 6 0.000088568 -0.000246918 -0.000065482 5 8 -0.000058170 0.000122396 0.000091078 6 8 -0.000054224 0.000068916 0.000053698 7 1 0.000039522 0.000018820 -0.000023750 8 35 0.000161042 -0.000195200 -0.000012169 9 6 -0.000146138 -0.000022875 -0.000226104 10 6 0.000203334 -0.000024609 -0.000206233 11 6 -0.000197097 0.000078845 0.000114310 12 6 -0.000151453 0.000110218 0.000031552 13 6 0.000022562 -0.000160529 0.000135835 14 6 0.000198330 -0.000175129 0.000099685 15 1 -0.000049112 0.000031446 -0.000028703 16 1 -0.000000830 0.000051183 -0.000025482 17 1 0.000057516 -0.000003431 -0.000010694 18 1 0.000054566 -0.000005029 -0.000022239 19 1 -0.000024944 -0.000005154 0.000023599 20 1 0.000186016 0.000242799 -0.000104309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321745 RMS 0.000125518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000330338 RMS 0.000085141 Search for a local minimum. Step number 19 out of a maximum of 105 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 16 17 18 19 DE= -1.32D-05 DEPred=-9.41D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 1.5997D+00 1.5400D-01 Trust test= 1.40D+00 RLast= 5.13D-02 DXMaxT set to 9.51D-01 ITU= 1 1 1 1 1 0 -1 1 1 0 -1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00158 0.00970 0.01413 0.01846 0.02089 Eigenvalues --- 0.02160 0.02173 0.02185 0.02191 0.02197 Eigenvalues --- 0.02319 0.02380 0.02571 0.03215 0.04284 Eigenvalues --- 0.05379 0.06534 0.10055 0.11950 0.12675 Eigenvalues --- 0.15906 0.15994 0.16001 0.16012 0.16057 Eigenvalues --- 0.16181 0.18461 0.19546 0.22015 0.22100 Eigenvalues --- 0.22605 0.23588 0.23834 0.24943 0.26016 Eigenvalues --- 0.29945 0.33972 0.34434 0.34963 0.35069 Eigenvalues --- 0.35175 0.35180 0.35238 0.36304 0.41095 Eigenvalues --- 0.42372 0.44827 0.46004 0.46605 0.47414 Eigenvalues --- 0.51554 0.53484 0.59436 1.02498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-1.92236082D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33818 -0.29402 -0.04416 Iteration 1 RMS(Cart)= 0.00311085 RMS(Int)= 0.00000797 Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78327 0.00017 -0.00008 0.00027 0.00019 2.78346 R2 4.95995 0.00004 0.00006 0.00277 0.00282 4.96277 R3 2.63262 0.00005 0.00006 0.00011 0.00017 2.63279 R4 2.05751 0.00008 -0.00009 0.00021 0.00012 2.05763 R5 2.05455 0.00011 -0.00001 0.00032 0.00030 2.05486 R6 2.89285 0.00003 -0.00091 0.00011 -0.00081 2.89204 R7 3.77841 -0.00001 0.00038 -0.00158 -0.00120 3.77721 R8 2.27962 0.00013 0.00000 0.00014 0.00014 2.27976 R9 2.51764 -0.00003 0.00023 -0.00004 0.00018 2.51782 R10 1.84859 -0.00002 -0.00004 -0.00004 -0.00007 1.84852 R11 2.70783 0.00004 0.00045 0.00013 0.00059 2.70842 R12 2.71006 -0.00018 0.00003 -0.00036 -0.00033 2.70973 R13 2.60484 -0.00018 -0.00010 -0.00039 -0.00050 2.60435 R14 2.04975 0.00002 -0.00003 0.00008 0.00005 2.04980 R15 2.66382 -0.00006 0.00032 -0.00006 0.00026 2.66408 R16 2.04994 0.00004 -0.00010 0.00012 0.00003 2.04997 R17 2.65435 -0.00019 -0.00004 -0.00041 -0.00045 2.65390 R18 2.05314 0.00005 -0.00005 0.00015 0.00010 2.05324 R19 2.60979 -0.00012 0.00015 -0.00023 -0.00008 2.60971 R20 2.04971 0.00005 -0.00008 0.00016 0.00008 2.04979 R21 2.05248 0.00006 -0.00006 0.00016 0.00010 2.05258 A1 2.23630 -0.00002 0.00011 0.00009 0.00019 2.23649 A2 1.97599 0.00018 0.00068 0.00093 0.00161 1.97760 A3 2.09048 -0.00024 -0.00080 -0.00200 -0.00280 2.08768 A4 1.72992 0.00033 0.00230 0.00326 0.00556 1.73548 A5 2.07083 -0.00015 -0.00080 -0.00101 -0.00181 2.06902 A6 2.05110 -0.00005 -0.00048 -0.00064 -0.00112 2.04998 A7 1.96331 0.00002 0.00006 -0.00020 -0.00014 1.96316 A8 1.96794 -0.00004 -0.00014 -0.00097 -0.00111 1.96684 A9 1.86847 -0.00016 -0.00036 -0.00055 -0.00091 1.86756 A10 1.88938 0.00028 0.00119 0.00113 0.00232 1.89169 A11 2.14272 0.00005 -0.00035 0.00017 -0.00018 2.14254 A12 1.92429 0.00013 0.00029 0.00055 0.00085 1.92514 A13 2.21616 -0.00018 0.00005 -0.00073 -0.00068 2.21548 A14 1.89656 -0.00006 0.00012 -0.00041 -0.00029 1.89627 A15 2.15223 0.00006 -0.00021 0.00015 -0.00007 2.15216 A16 2.05145 0.00001 0.00024 0.00010 0.00034 2.05178 A17 2.07938 -0.00006 -0.00001 -0.00027 -0.00028 2.07910 A18 2.09229 0.00000 0.00014 0.00002 0.00016 2.09245 A19 2.09898 -0.00003 -0.00040 -0.00025 -0.00065 2.09833 A20 2.09188 0.00003 0.00026 0.00023 0.00049 2.09237 A21 2.09060 0.00001 -0.00024 0.00009 -0.00015 2.09046 A22 2.10080 0.00004 0.00037 0.00022 0.00059 2.10139 A23 2.09179 -0.00005 -0.00013 -0.00031 -0.00044 2.09134 A24 2.12186 -0.00001 0.00015 -0.00008 0.00007 2.12194 A25 2.07934 -0.00001 -0.00005 -0.00009 -0.00015 2.07919 A26 2.08198 0.00003 -0.00010 0.00017 0.00007 2.08205 A27 2.08215 0.00001 0.00007 -0.00003 0.00004 2.08219 A28 2.09709 0.00001 -0.00015 0.00010 -0.00006 2.09704 A29 2.10394 -0.00002 0.00008 -0.00007 0.00002 2.10396 A30 2.10005 0.00005 -0.00011 0.00025 0.00014 2.10019 A31 2.07753 -0.00001 -0.00005 -0.00005 -0.00010 2.07743 A32 2.10559 -0.00004 0.00017 -0.00021 -0.00004 2.10555 D1 0.25276 0.00012 0.00053 0.00420 0.00474 0.25750 D2 2.58191 0.00004 -0.00012 0.00180 0.00168 2.58359 D3 -2.87650 0.00008 0.00207 0.00330 0.00537 -2.87113 D4 -0.54736 0.00000 0.00142 0.00089 0.00232 -0.54504 D5 -0.02122 -0.00006 0.00271 -0.00137 0.00134 -0.01988 D6 3.13824 -0.00005 0.00215 -0.00027 0.00188 3.14013 D7 -1.05736 0.00009 0.00300 0.00155 0.00455 -1.05281 D8 2.10210 0.00011 0.00244 0.00266 0.00510 2.10720 D9 3.10747 -0.00002 0.00110 -0.00041 0.00069 3.10816 D10 -0.01626 0.00000 0.00054 0.00069 0.00124 -0.01502 D11 0.14324 0.00005 -0.00828 0.00309 -0.00519 0.13805 D12 -2.99276 0.00011 -0.00762 0.00427 -0.00335 -2.99611 D13 2.51199 -0.00003 -0.00906 0.00094 -0.00812 2.50386 D14 -0.62401 0.00002 -0.00840 0.00212 -0.00628 -0.63030 D15 -1.70743 -0.00007 -0.00881 0.00041 -0.00841 -1.71584 D16 1.43975 -0.00002 -0.00816 0.00159 -0.00657 1.43318 D17 -3.12325 -0.00007 -0.00142 -0.00208 -0.00349 -3.12675 D18 0.02422 -0.00001 -0.00073 -0.00084 -0.00156 0.02266 D19 -3.11850 0.00003 -0.00113 0.00177 0.00065 -3.11785 D20 0.03293 0.00002 -0.00111 0.00114 0.00003 0.03296 D21 0.00496 0.00001 -0.00056 0.00066 0.00010 0.00506 D22 -3.12680 0.00000 -0.00054 0.00002 -0.00052 -3.12732 D23 3.11510 -0.00003 0.00060 -0.00175 -0.00115 3.11395 D24 -0.02010 -0.00003 0.00027 -0.00162 -0.00135 -0.02145 D25 -0.00940 -0.00001 0.00007 -0.00070 -0.00063 -0.01003 D26 3.13859 -0.00001 -0.00026 -0.00057 -0.00083 3.13776 D27 0.00076 -0.00001 0.00055 -0.00020 0.00035 0.00110 D28 -3.14011 -0.00001 0.00063 -0.00046 0.00018 -3.13994 D29 3.13256 0.00001 0.00053 0.00043 0.00096 3.13351 D30 -0.00832 0.00000 0.00061 0.00018 0.00079 -0.00753 D31 -0.00231 0.00000 -0.00006 -0.00023 -0.00029 -0.00260 D32 3.14083 0.00000 0.00006 -0.00022 -0.00017 3.14066 D33 3.13857 0.00000 -0.00015 0.00002 -0.00012 3.13844 D34 -0.00148 0.00000 -0.00003 0.00003 0.00000 -0.00148 D35 -0.00210 0.00001 -0.00042 0.00019 -0.00023 -0.00233 D36 -3.14094 0.00000 -0.00049 0.00022 -0.00028 -3.14121 D37 3.13794 0.00001 -0.00054 0.00019 -0.00036 3.13758 D38 -0.00090 0.00000 -0.00061 0.00021 -0.00040 -0.00130 D39 0.00793 0.00000 0.00041 0.00028 0.00069 0.00861 D40 -3.14017 0.00000 0.00075 0.00015 0.00090 -3.13927 D41 -3.13643 0.00000 0.00048 0.00025 0.00073 -3.13570 D42 -0.00134 0.00001 0.00081 0.00012 0.00094 -0.00040 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.015629 0.001800 NO RMS Displacement 0.003111 0.001200 NO Predicted change in Energy=-3.738465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158356 0.613096 0.109390 2 6 0 -0.218387 -0.288093 1.211879 3 1 0 0.540611 -0.974088 1.580305 4 6 0 -0.952036 0.441599 2.339459 5 8 0 -1.308194 1.590754 2.250061 6 8 0 -1.112276 -0.367208 3.386058 7 1 0 -1.594406 0.117957 4.085363 8 35 0 -1.549678 -1.379861 0.196520 9 6 0 1.269445 0.531523 -0.727190 10 6 0 2.270102 -0.487794 -0.609568 11 6 0 3.356115 -0.485201 -1.458034 12 6 0 3.477286 0.521988 -2.436983 13 6 0 2.511558 1.532054 -2.576382 14 6 0 1.414845 1.539003 -1.737138 15 1 0 0.653736 2.308664 -1.827242 16 1 0 2.627808 2.295619 -3.337979 17 1 0 4.338185 0.514476 -3.099812 18 1 0 4.117608 -1.253577 -1.377355 19 1 0 2.171238 -1.266205 0.139362 20 1 0 -0.537743 1.438845 -0.029105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472942 0.000000 3 H 2.197468 1.087384 0.000000 4 C 2.497116 1.530402 2.192825 0.000000 5 O 2.772914 2.407398 3.231883 1.206399 0.000000 6 O 3.648569 2.352096 2.522119 1.332372 2.272112 7 H 4.373293 3.211731 3.467877 1.888270 2.370523 8 Br 2.626185 1.998812 2.539453 2.875254 3.619378 9 C 1.393212 2.577868 2.850018 3.787796 4.078016 10 C 2.487636 3.090328 2.832520 4.465726 5.030113 11 C 3.726760 4.465910 4.171041 5.817223 6.309939 12 C 4.184211 5.256275 5.196241 6.514581 6.783175 13 C 3.687197 5.011632 5.238648 6.111552 6.155364 14 C 2.417796 3.834374 4.252687 4.839945 4.828599 15 H 2.621240 4.091454 4.732931 4.840024 4.581371 16 H 4.562174 5.956307 6.263936 6.963187 6.871327 17 H 5.270642 6.324329 6.208131 7.587978 7.852458 18 H 4.622830 5.141706 4.649815 6.510731 7.119529 19 H 2.753973 2.795944 2.195585 4.184718 4.972294 20 H 1.088851 2.150429 3.094398 2.603120 2.410657 6 7 8 9 10 6 O 0.000000 7 H 0.978193 0.000000 8 Br 3.374898 4.167560 0.000000 9 C 4.837264 5.615456 3.529034 0.000000 10 C 5.236416 6.110952 4.004532 1.433233 0.000000 11 C 6.591333 7.456588 5.254024 2.433526 1.378160 12 C 7.467434 8.272019 5.985210 2.792498 2.411721 13 C 7.231187 7.952199 5.715057 2.442011 2.829566 14 C 6.022219 6.706451 4.587722 1.433929 2.472000 15 H 6.120261 6.694194 4.749301 2.178863 3.451890 16 H 8.141962 8.813359 6.591906 3.431239 3.914022 17 H 8.517711 9.326285 7.008655 3.879019 3.388632 18 H 7.129337 8.021814 5.883126 3.423643 2.142242 19 H 4.704327 5.627335 3.723090 2.189970 1.084710 20 H 3.905798 4.448609 3.003335 2.139272 3.454399 11 12 13 14 15 11 C 0.000000 12 C 1.409770 0.000000 13 C 2.456277 1.404385 0.000000 14 C 2.818480 2.403699 1.380999 0.000000 15 H 3.904465 3.396533 2.148450 1.086179 0.000000 16 H 3.434761 2.163140 1.084700 2.146261 2.485851 17 H 2.158529 1.086528 2.155460 3.384147 4.291119 18 H 1.084796 2.164591 3.431735 3.902932 4.989025 19 H 2.136721 3.397198 3.914249 3.458696 4.353164 20 H 4.572299 4.770636 3.974361 2.596153 2.325834 16 17 18 19 20 16 H 0.000000 17 H 2.480843 0.000000 18 H 4.319761 2.478209 0.000000 19 H 4.998695 4.284709 2.467580 0.000000 20 H 4.658693 5.835955 5.544296 3.832005 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139086 0.578550 0.401263 2 6 0 1.025080 0.339973 -0.468999 3 1 0 0.834229 0.167119 -1.525456 4 6 0 2.151016 1.348515 -0.229749 5 8 0 2.132681 2.144545 0.676560 6 8 0 3.100912 1.208705 -1.153528 7 1 0 3.812910 1.853921 -0.970178 8 35 0 1.570684 -1.413202 0.320903 9 6 0 -1.483835 0.343195 0.123234 10 6 0 -1.949811 -0.173213 -1.129900 11 6 0 -3.300083 -0.352850 -1.339235 12 6 0 -4.216290 -0.025980 -0.318856 13 6 0 -3.788373 0.480009 0.919352 14 6 0 -2.437976 0.659840 1.145732 15 1 0 -2.082859 1.047712 2.096117 16 1 0 -4.513523 0.723527 1.688397 17 1 0 -5.278521 -0.170955 -0.495467 18 1 0 -3.661798 -0.744588 -2.283950 19 1 0 -1.242779 -0.431189 -1.911021 20 1 0 0.125818 1.002285 1.368667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1869483 0.3722905 0.3305294 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 927.7839333524 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.92D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002946 0.000188 0.000099 Ang= 0.34 deg. 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) = -3069.65140329 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034592 0.000422332 -0.000031804 2 6 -0.000032862 -0.000259690 -0.000126477 3 1 0.000045334 0.000016322 0.000054355 4 6 0.000013197 -0.000102166 0.000181582 5 8 -0.000086596 0.000103131 0.000022113 6 8 0.000025444 0.000051328 -0.000095372 7 1 -0.000020118 0.000009353 -0.000020940 8 35 0.000024213 -0.000128280 -0.000040745 9 6 -0.000007036 -0.000290098 -0.000053779 10 6 -0.000042077 0.000073319 0.000008129 11 6 -0.000054853 0.000127042 -0.000051422 12 6 -0.000023521 -0.000035630 0.000045644 13 6 -0.000007267 -0.000028590 0.000054416 14 6 0.000040616 -0.000070589 0.000066946 15 1 -0.000007548 0.000033700 -0.000017502 16 1 -0.000024308 0.000025635 -0.000016636 17 1 0.000032979 0.000005836 0.000012218 18 1 0.000022873 -0.000017396 0.000020670 19 1 0.000005464 -0.000036087 -0.000026231 20 1 0.000061475 0.000100527 0.000014836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422332 RMS 0.000093203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188859 RMS 0.000053379 Search for a local minimum. Step number 20 out of a maximum of 105 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 16 17 18 19 20 DE= -5.50D-06 DEPred=-3.74D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 1.5997D+00 6.4552D-02 Trust test= 1.47D+00 RLast= 2.15D-02 DXMaxT set to 9.51D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 0 -1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00154 0.00908 0.01389 0.01840 0.01857 Eigenvalues --- 0.02150 0.02173 0.02186 0.02190 0.02198 Eigenvalues --- 0.02229 0.02334 0.02596 0.02836 0.04305 Eigenvalues --- 0.05777 0.06352 0.09982 0.12028 0.12632 Eigenvalues --- 0.15890 0.15995 0.16001 0.16025 0.16073 Eigenvalues --- 0.16197 0.18262 0.19295 0.22016 0.22109 Eigenvalues --- 0.22958 0.23825 0.24141 0.25330 0.25945 Eigenvalues --- 0.30513 0.34050 0.34405 0.34969 0.35069 Eigenvalues --- 0.35176 0.35188 0.35247 0.35786 0.41107 Eigenvalues --- 0.42462 0.44975 0.46353 0.46603 0.47956 Eigenvalues --- 0.51396 0.51932 0.59904 1.02474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-7.43877140D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67464 -0.76310 0.03903 0.04943 Iteration 1 RMS(Cart)= 0.00290026 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78346 0.00012 0.00019 0.00028 0.00047 2.78393 R2 4.96277 0.00005 0.00133 0.00147 0.00280 4.96557 R3 2.63279 -0.00007 0.00020 -0.00029 -0.00009 2.63270 R4 2.05763 0.00004 0.00018 -0.00004 0.00014 2.05777 R5 2.05486 0.00004 0.00027 -0.00005 0.00022 2.05508 R6 2.89204 0.00014 -0.00014 0.00019 0.00005 2.89209 R7 3.77721 0.00004 -0.00072 0.00029 -0.00043 3.77678 R8 2.27976 0.00013 0.00011 0.00010 0.00021 2.27997 R9 2.51782 -0.00013 0.00000 -0.00017 -0.00017 2.51764 R10 1.84852 0.00000 -0.00005 0.00002 -0.00002 1.84849 R11 2.70842 -0.00009 0.00016 -0.00006 0.00010 2.70852 R12 2.70973 -0.00007 -0.00033 0.00005 -0.00029 2.70945 R13 2.60435 -0.00003 -0.00028 0.00001 -0.00027 2.60407 R14 2.04980 0.00001 0.00007 -0.00004 0.00002 2.04983 R15 2.66408 -0.00008 0.00000 -0.00003 -0.00003 2.66405 R16 2.04997 0.00003 0.00007 0.00002 0.00009 2.05006 R17 2.65390 -0.00003 -0.00032 0.00009 -0.00023 2.65367 R18 2.05324 0.00002 0.00011 -0.00003 0.00008 2.05332 R19 2.60971 -0.00006 -0.00013 0.00002 -0.00010 2.60961 R20 2.04979 0.00003 0.00010 -0.00001 0.00009 2.04987 R21 2.05258 0.00003 0.00012 -0.00001 0.00012 2.05270 A1 2.23649 -0.00015 -0.00002 -0.00052 -0.00055 2.23595 A2 1.97760 0.00009 0.00086 0.00000 0.00086 1.97846 A3 2.08768 -0.00019 -0.00161 -0.00164 -0.00326 2.08442 A4 1.73548 0.00014 0.00299 0.00175 0.00474 1.74022 A5 2.06902 0.00006 -0.00084 0.00052 -0.00032 2.06871 A6 2.04998 -0.00002 -0.00056 -0.00025 -0.00081 2.04917 A7 1.96316 0.00002 -0.00016 -0.00019 -0.00035 1.96282 A8 1.96684 -0.00002 -0.00060 -0.00023 -0.00083 1.96601 A9 1.86756 -0.00004 -0.00031 0.00032 0.00002 1.86758 A10 1.89169 0.00010 0.00119 0.00002 0.00122 1.89291 A11 2.14254 0.00006 -0.00001 0.00010 0.00009 2.14263 A12 1.92514 -0.00001 0.00052 -0.00023 0.00029 1.92543 A13 2.21548 -0.00005 -0.00051 0.00014 -0.00038 2.21510 A14 1.89627 -0.00005 -0.00035 -0.00011 -0.00046 1.89581 A15 2.15216 0.00006 0.00010 0.00015 0.00024 2.15240 A16 2.05178 -0.00007 0.00007 -0.00022 -0.00015 2.05163 A17 2.07910 0.00001 -0.00018 0.00007 -0.00011 2.07899 A18 2.09245 -0.00002 0.00005 -0.00008 -0.00003 2.09242 A19 2.09833 0.00004 -0.00030 0.00026 -0.00005 2.09828 A20 2.09237 -0.00002 0.00025 -0.00018 0.00008 2.09245 A21 2.09046 0.00004 0.00001 0.00008 0.00009 2.09055 A22 2.10139 -0.00003 0.00027 -0.00017 0.00009 2.10148 A23 2.09134 0.00000 -0.00028 0.00009 -0.00018 2.09116 A24 2.12194 -0.00003 -0.00005 -0.00001 -0.00007 2.12187 A25 2.07919 0.00000 -0.00008 -0.00004 -0.00012 2.07908 A26 2.08205 0.00003 0.00013 0.00005 0.00018 2.08224 A27 2.08219 -0.00001 0.00003 -0.00005 -0.00002 2.08217 A28 2.09704 0.00003 0.00004 0.00013 0.00017 2.09721 A29 2.10396 -0.00002 -0.00007 -0.00008 -0.00015 2.10380 A30 2.10019 0.00002 0.00014 -0.00001 0.00013 2.10033 A31 2.07743 0.00002 -0.00003 0.00011 0.00008 2.07751 A32 2.10555 -0.00003 -0.00011 -0.00010 -0.00021 2.10534 D1 0.25750 0.00009 0.00277 0.00286 0.00563 0.26312 D2 2.58359 0.00007 0.00107 0.00204 0.00311 2.58669 D3 -2.87113 0.00005 0.00310 0.00294 0.00604 -2.86509 D4 -0.54504 0.00002 0.00140 0.00212 0.00352 -0.54152 D5 -0.01988 -0.00006 0.00048 0.00030 0.00078 -0.01910 D6 3.14013 -0.00005 0.00146 0.00015 0.00161 -3.14145 D7 -1.05281 0.00007 0.00225 0.00176 0.00401 -1.04880 D8 2.10720 0.00008 0.00323 0.00161 0.00484 2.11204 D9 3.10816 -0.00002 0.00015 0.00021 0.00036 3.10851 D10 -0.01502 0.00000 0.00113 0.00006 0.00119 -0.01383 D11 0.13805 0.00004 0.00023 -0.00017 0.00005 0.13811 D12 -2.99611 0.00002 0.00130 -0.00067 0.00063 -2.99548 D13 2.50386 0.00001 -0.00138 -0.00097 -0.00235 2.50152 D14 -0.63030 -0.00001 -0.00031 -0.00146 -0.00177 -0.63207 D15 -1.71584 0.00001 -0.00134 -0.00069 -0.00203 -1.71787 D16 1.43318 0.00000 -0.00027 -0.00118 -0.00145 1.43173 D17 -3.12675 0.00002 -0.00189 0.00091 -0.00098 -3.12772 D18 0.02266 0.00000 -0.00077 0.00039 -0.00037 0.02229 D19 -3.11785 0.00002 0.00134 -0.00016 0.00118 -3.11667 D20 0.03296 0.00003 0.00069 0.00071 0.00141 0.03437 D21 0.00506 0.00001 0.00034 -0.00001 0.00033 0.00539 D22 -3.12732 0.00001 -0.00030 0.00086 0.00056 -3.12676 D23 3.11395 -0.00001 -0.00124 0.00021 -0.00103 3.11292 D24 -0.02145 -0.00001 -0.00141 0.00015 -0.00127 -0.02272 D25 -0.01003 0.00000 -0.00031 0.00007 -0.00024 -0.01026 D26 3.13776 0.00000 -0.00048 0.00000 -0.00047 3.13728 D27 0.00110 -0.00001 -0.00012 0.00000 -0.00012 0.00098 D28 -3.13994 -0.00001 -0.00027 0.00022 -0.00004 -3.13998 D29 3.13351 -0.00001 0.00052 -0.00087 -0.00035 3.13316 D30 -0.00753 -0.00001 0.00037 -0.00064 -0.00027 -0.00780 D31 -0.00260 0.00000 -0.00014 -0.00004 -0.00019 -0.00279 D32 3.14066 0.00000 -0.00012 -0.00007 -0.00019 3.14048 D33 3.13844 0.00000 0.00000 -0.00027 -0.00026 3.13818 D34 -0.00148 0.00000 0.00003 -0.00029 -0.00027 -0.00174 D35 -0.00233 0.00001 0.00018 0.00010 0.00028 -0.00205 D36 -3.14121 0.00001 0.00003 0.00028 0.00031 -3.14091 D37 3.13758 0.00001 0.00015 0.00013 0.00028 3.13787 D38 -0.00130 0.00001 0.00000 0.00031 0.00031 -0.00099 D39 0.00861 -0.00001 0.00005 -0.00012 -0.00006 0.00855 D40 -3.13927 -0.00001 0.00022 -0.00005 0.00018 -3.13909 D41 -3.13570 -0.00001 0.00020 -0.00029 -0.00009 -3.13579 D42 -0.00040 -0.00001 0.00037 -0.00022 0.00015 -0.00025 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.012619 0.001800 NO RMS Displacement 0.002901 0.001200 NO Predicted change in Energy=-1.642119D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158594 0.613684 0.109775 2 6 0 -0.217480 -0.287699 1.212666 3 1 0 0.543890 -0.970042 1.583313 4 6 0 -0.953611 0.441729 2.338834 5 8 0 -1.311884 1.590234 2.248063 6 8 0 -1.112925 -0.365808 3.386439 7 1 0 -1.595895 0.119998 4.084700 8 35 0 -1.543155 -1.386539 0.198036 9 6 0 1.269049 0.531228 -0.727481 10 6 0 2.268796 -0.489215 -0.611225 11 6 0 3.354765 -0.486363 -1.459511 12 6 0 3.476952 0.521989 -2.437112 13 6 0 2.512056 1.532835 -2.575376 14 6 0 1.415381 1.539617 -1.736171 15 1 0 0.654821 2.309976 -1.825691 16 1 0 2.628721 2.297273 -3.336098 17 1 0 4.338098 0.514584 -3.099690 18 1 0 4.115667 -1.255510 -1.379934 19 1 0 2.168990 -1.268722 0.136458 20 1 0 -0.536658 1.440303 -0.028386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473191 0.000000 3 H 2.197261 1.087500 0.000000 4 C 2.497054 1.530427 2.192354 0.000000 5 O 2.772766 2.407571 3.231223 1.206509 0.000000 6 O 3.648656 2.352277 2.522181 1.332280 2.271912 7 H 4.372870 3.211670 3.467536 1.887879 2.369703 8 Br 2.627666 1.998584 2.539335 2.876307 3.621778 9 C 1.393164 2.577709 2.849462 3.788208 4.078795 10 C 2.487805 3.090107 2.832401 4.466925 5.031988 11 C 3.726697 4.465528 4.170581 5.818152 6.311575 12 C 4.184082 5.255979 5.195463 6.515060 6.784170 13 C 3.686957 5.011384 5.237629 6.111532 6.155596 14 C 2.417516 3.834183 4.251689 4.839747 4.828525 15 H 2.621007 4.091509 4.732033 4.839492 4.580549 16 H 4.561802 5.956022 6.262785 6.962831 6.871035 17 H 5.270553 6.324031 6.207306 7.588481 7.853520 18 H 4.622936 5.141439 4.649722 6.512099 7.121722 19 H 2.754243 2.795688 2.196258 4.186495 4.974835 20 H 1.088928 2.151296 3.094336 2.602831 2.409496 6 7 8 9 10 6 O 0.000000 7 H 0.978180 0.000000 8 Br 3.375337 4.168764 0.000000 9 C 4.837645 5.615523 3.527450 0.000000 10 C 5.237612 6.112176 3.998883 1.433287 0.000000 11 C 6.592269 7.457546 5.248562 2.433428 1.378015 12 C 7.467858 8.272208 5.982304 2.792447 2.411646 13 C 7.231083 7.951602 5.714831 2.441925 2.829443 14 C 6.021969 6.705643 4.588734 1.433778 2.471837 15 H 6.119726 6.692866 4.752977 2.178828 3.451857 16 H 8.141524 8.812273 6.592809 3.431109 3.913949 17 H 8.518134 9.326491 7.005598 3.879009 3.388522 18 H 7.130782 8.023477 5.876174 3.423647 2.142208 19 H 4.706229 5.629522 3.714524 2.190001 1.084723 20 H 3.905783 4.447771 3.009208 2.139095 3.454462 11 12 13 14 15 11 C 0.000000 12 C 1.409754 0.000000 13 C 2.456109 1.404262 0.000000 14 C 2.818217 2.403531 1.380944 0.000000 15 H 3.904267 3.396345 2.148325 1.086241 0.000000 16 H 3.434727 2.163170 1.084747 2.146160 2.485512 17 H 2.158478 1.086570 2.155497 3.384102 4.291041 18 H 1.084846 2.164506 3.431547 3.902715 4.988873 19 H 2.136648 3.397157 3.914135 3.458531 4.353139 20 H 4.572017 4.770150 3.973711 2.595545 2.325137 16 17 18 19 20 16 H 0.000000 17 H 2.481096 0.000000 18 H 4.319706 2.477957 0.000000 19 H 4.998632 4.284608 2.467624 0.000000 20 H 4.657788 5.835504 5.544206 3.832299 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138826 0.583173 0.399259 2 6 0 1.025781 0.338630 -0.469178 3 1 0 0.834668 0.163056 -1.525258 4 6 0 2.152562 1.347228 -0.234014 5 8 0 2.134395 2.147868 0.668377 6 8 0 3.102853 1.202656 -1.156520 7 1 0 3.814569 1.848888 -0.975741 8 35 0 1.568414 -1.412961 0.325690 9 6 0 -1.483170 0.344686 0.122186 10 6 0 -1.948222 -0.182390 -1.126906 11 6 0 -3.298248 -0.363150 -1.335906 12 6 0 -4.215312 -0.027147 -0.319292 13 6 0 -3.788332 0.488984 0.914907 14 6 0 -2.438117 0.670206 1.140926 15 1 0 -2.083858 1.065770 2.088528 16 1 0 -4.513959 0.739225 1.681405 17 1 0 -5.277460 -0.173042 -0.495903 18 1 0 -3.659397 -0.762881 -2.277541 19 1 0 -1.240511 -0.447678 -1.904974 20 1 0 0.124796 1.014802 1.363604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1865886 0.3725285 0.3305316 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 927.8005540741 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.92D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002417 0.000114 0.000213 Ang= 0.28 deg. 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) = -3069.65140643 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033389 0.000311744 -0.000016729 2 6 0.000108047 -0.000164337 -0.000107545 3 1 -0.000013626 0.000025170 0.000013942 4 6 -0.000047643 0.000040648 0.000116414 5 8 -0.000038931 -0.000020535 -0.000013230 6 8 0.000027490 0.000016191 -0.000078109 7 1 -0.000040869 -0.000016155 0.000012134 8 35 -0.000007090 -0.000044080 -0.000014031 9 6 0.000030976 -0.000293421 0.000031637 10 6 -0.000129398 0.000061138 0.000096310 11 6 0.000053853 0.000050729 -0.000083645 12 6 0.000057217 -0.000055424 0.000014341 13 6 -0.000004027 0.000062148 -0.000024503 14 6 -0.000055230 0.000031072 -0.000021529 15 1 0.000021683 0.000009085 0.000005863 16 1 -0.000010796 -0.000000138 0.000004804 17 1 0.000001360 0.000013340 0.000017778 18 1 -0.000006914 -0.000000530 0.000028963 19 1 0.000011450 -0.000027550 -0.000029004 20 1 0.000009058 0.000000908 0.000046140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311744 RMS 0.000074460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000129818 RMS 0.000035048 Search for a local minimum. Step number 21 out of a maximum of 105 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 16 17 18 19 20 21 DE= -3.14D-06 DEPred=-1.64D-06 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 1.5997D+00 4.2950D-02 Trust test= 1.91D+00 RLast= 1.43D-02 DXMaxT set to 9.51D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 0 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00160 0.00744 0.01295 0.01505 0.01854 Eigenvalues --- 0.02145 0.02173 0.02185 0.02188 0.02194 Eigenvalues --- 0.02202 0.02332 0.02611 0.02680 0.04454 Eigenvalues --- 0.06000 0.06338 0.10036 0.12265 0.12610 Eigenvalues --- 0.15871 0.15996 0.16001 0.16028 0.16076 Eigenvalues --- 0.16434 0.17927 0.18666 0.21972 0.22048 Eigenvalues --- 0.23234 0.23823 0.24688 0.25239 0.26025 Eigenvalues --- 0.29745 0.33941 0.34414 0.34979 0.35078 Eigenvalues --- 0.35176 0.35181 0.35248 0.35994 0.41112 Eigenvalues --- 0.42587 0.45124 0.46291 0.46519 0.48694 Eigenvalues --- 0.51498 0.54757 0.59371 1.02447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.43381361D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.11013 -1.47279 0.29689 0.08528 -0.01951 Iteration 1 RMS(Cart)= 0.00340697 RMS(Int)= 0.00000750 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78393 0.00002 0.00044 -0.00006 0.00038 2.78431 R2 4.96557 0.00002 0.00249 -0.00054 0.00195 4.96752 R3 2.63270 -0.00004 -0.00025 0.00017 -0.00009 2.63261 R4 2.05777 -0.00001 0.00008 -0.00004 0.00004 2.05781 R5 2.05508 -0.00002 0.00009 -0.00007 0.00003 2.05510 R6 2.89209 0.00010 0.00040 -0.00002 0.00038 2.89247 R7 3.77678 0.00002 -0.00025 -0.00004 -0.00030 3.77648 R8 2.27997 0.00000 0.00017 -0.00013 0.00004 2.28002 R9 2.51764 -0.00005 -0.00026 0.00012 -0.00013 2.51751 R10 1.84849 0.00003 0.00001 0.00005 0.00006 1.84855 R11 2.70852 -0.00009 -0.00010 -0.00007 -0.00017 2.70835 R12 2.70945 0.00006 -0.00013 0.00018 0.00006 2.70950 R13 2.60407 0.00007 -0.00012 0.00019 0.00007 2.60414 R14 2.04983 0.00000 -0.00001 0.00001 0.00001 2.04984 R15 2.66405 -0.00002 -0.00012 0.00009 -0.00002 2.66403 R16 2.05006 0.00000 0.00009 -0.00007 0.00002 2.05008 R17 2.65367 0.00006 -0.00006 0.00008 0.00002 2.65369 R18 2.05332 -0.00001 0.00004 -0.00005 0.00000 2.05332 R19 2.60961 0.00002 -0.00009 0.00014 0.00005 2.60965 R20 2.04987 -0.00001 0.00007 -0.00006 0.00001 2.04988 R21 2.05270 -0.00001 0.00007 -0.00007 0.00000 2.05270 A1 2.23595 -0.00013 -0.00060 -0.00015 -0.00075 2.23519 A2 1.97846 0.00003 0.00027 0.00008 0.00036 1.97882 A3 2.08442 -0.00011 -0.00249 -0.00120 -0.00369 2.08074 A4 1.74022 0.00003 0.00292 0.00076 0.00368 1.74390 A5 2.06871 0.00010 0.00034 0.00007 0.00041 2.06911 A6 2.04917 -0.00001 -0.00045 0.00014 -0.00031 2.04886 A7 1.96282 0.00003 -0.00031 0.00023 -0.00009 1.96273 A8 1.96601 0.00000 -0.00057 0.00021 -0.00036 1.96565 A9 1.86758 0.00001 0.00026 -0.00007 0.00019 1.86776 A10 1.89291 -0.00003 0.00032 -0.00045 -0.00013 1.89278 A11 2.14263 0.00002 0.00021 -0.00003 0.00018 2.14281 A12 1.92543 -0.00004 -0.00006 -0.00005 -0.00011 1.92532 A13 2.21510 0.00002 -0.00015 0.00008 -0.00007 2.21503 A14 1.89581 0.00003 -0.00034 0.00045 0.00012 1.89592 A15 2.15240 0.00002 0.00027 -0.00006 0.00022 2.15262 A16 2.05163 -0.00004 -0.00026 0.00001 -0.00025 2.05138 A17 2.07899 0.00002 -0.00002 0.00004 0.00002 2.07902 A18 2.09242 -0.00002 -0.00011 -0.00002 -0.00013 2.09229 A19 2.09828 0.00004 0.00024 -0.00001 0.00023 2.09851 A20 2.09245 -0.00002 -0.00014 0.00004 -0.00010 2.09235 A21 2.09055 0.00003 0.00017 0.00002 0.00019 2.09074 A22 2.10148 -0.00004 -0.00016 -0.00007 -0.00023 2.10125 A23 2.09116 0.00001 -0.00001 0.00005 0.00004 2.09120 A24 2.12187 -0.00001 -0.00008 -0.00001 -0.00009 2.12178 A25 2.07908 0.00001 -0.00007 0.00006 -0.00001 2.07907 A26 2.08224 0.00001 0.00015 -0.00006 0.00010 2.08233 A27 2.08217 -0.00002 -0.00007 -0.00001 -0.00007 2.08210 A28 2.09721 0.00002 0.00021 -0.00005 0.00016 2.09737 A29 2.10380 0.00000 -0.00014 0.00005 -0.00009 2.10371 A30 2.10033 0.00000 0.00011 -0.00002 0.00008 2.10041 A31 2.07751 0.00001 0.00012 -0.00003 0.00008 2.07759 A32 2.10534 -0.00001 -0.00022 0.00006 -0.00017 2.10517 D1 0.26312 0.00006 0.00464 0.00139 0.00603 0.26916 D2 2.58669 0.00009 0.00293 0.00212 0.00505 2.59174 D3 -2.86509 0.00001 0.00434 0.00092 0.00526 -2.85984 D4 -0.54152 0.00004 0.00263 0.00164 0.00428 -0.53725 D5 -0.01910 -0.00005 -0.00036 0.00049 0.00013 -0.01897 D6 -3.14145 -0.00005 0.00013 0.00063 0.00075 -3.14070 D7 -1.04880 0.00004 0.00224 0.00103 0.00327 -1.04553 D8 2.11204 0.00004 0.00273 0.00116 0.00389 2.11593 D9 3.10851 0.00000 -0.00005 0.00099 0.00094 3.10945 D10 -0.01383 0.00000 0.00044 0.00112 0.00156 -0.01227 D11 0.13811 0.00002 0.00239 0.00156 0.00395 0.14205 D12 -2.99548 -0.00002 0.00223 0.00147 0.00370 -2.99178 D13 2.50152 0.00004 0.00082 0.00221 0.00303 2.50455 D14 -0.63207 0.00000 0.00066 0.00212 0.00279 -0.62928 D15 -1.71787 0.00002 0.00101 0.00195 0.00296 -1.71491 D16 1.43173 -0.00001 0.00085 0.00186 0.00272 1.43445 D17 -3.12772 0.00004 0.00039 0.00017 0.00055 -3.12717 D18 0.02229 0.00000 0.00022 0.00007 0.00029 0.02259 D19 -3.11667 0.00001 0.00084 0.00038 0.00122 -3.11545 D20 0.03437 0.00002 0.00148 0.00007 0.00156 0.03592 D21 0.00539 0.00001 0.00034 0.00025 0.00059 0.00598 D22 -3.12676 0.00001 0.00098 -0.00006 0.00092 -3.12583 D23 3.11292 -0.00001 -0.00061 -0.00033 -0.00094 3.11199 D24 -0.02272 0.00000 -0.00065 0.00006 -0.00059 -0.02331 D25 -0.01026 0.00000 -0.00015 -0.00020 -0.00035 -0.01061 D26 3.13728 0.00000 -0.00018 0.00018 0.00000 3.13728 D27 0.00098 -0.00001 -0.00021 -0.00009 -0.00030 0.00068 D28 -3.13998 -0.00001 -0.00007 -0.00023 -0.00031 -3.14029 D29 3.13316 -0.00001 -0.00085 0.00022 -0.00063 3.13253 D30 -0.00780 -0.00001 -0.00071 0.00008 -0.00063 -0.00844 D31 -0.00279 0.00000 -0.00012 -0.00013 -0.00024 -0.00303 D32 3.14048 0.00000 -0.00017 0.00001 -0.00015 3.14032 D33 3.13818 0.00000 -0.00026 0.00002 -0.00024 3.13794 D34 -0.00174 0.00000 -0.00031 0.00016 -0.00015 -0.00189 D35 -0.00205 0.00001 0.00031 0.00018 0.00049 -0.00156 D36 -3.14091 0.00001 0.00047 -0.00005 0.00042 -3.14048 D37 3.13787 0.00001 0.00036 0.00004 0.00040 3.13826 D38 -0.00099 0.00001 0.00052 -0.00019 0.00033 -0.00065 D39 0.00855 0.00000 -0.00017 -0.00001 -0.00018 0.00836 D40 -3.13909 -0.00001 -0.00014 -0.00040 -0.00053 -3.13963 D41 -3.13579 0.00000 -0.00034 0.00022 -0.00012 -3.13591 D42 -0.00025 -0.00001 -0.00030 -0.00017 -0.00047 -0.00072 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.017416 0.001800 NO RMS Displacement 0.003407 0.001200 NO Predicted change in Energy=-8.072678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159633 0.615219 0.110790 2 6 0 -0.215918 -0.286618 1.213755 3 1 0 0.547217 -0.965795 1.586618 4 6 0 -0.956205 0.441679 2.338205 5 8 0 -1.321100 1.587897 2.244634 6 8 0 -1.111043 -0.364140 3.387711 7 1 0 -1.597164 0.120428 4.084687 8 35 0 -1.536459 -1.391160 0.198933 9 6 0 1.269195 0.531364 -0.727434 10 6 0 2.267580 -0.490450 -0.612643 11 6 0 3.353412 -0.487740 -1.461162 12 6 0 3.476657 0.521477 -2.437719 13 6 0 2.512678 1.533354 -2.574938 14 6 0 1.416296 1.540493 -1.735315 15 1 0 0.656746 2.311973 -1.823784 16 1 0 2.629709 2.298345 -3.335054 17 1 0 4.337807 0.513857 -3.100286 18 1 0 4.113432 -1.257858 -1.382416 19 1 0 2.166918 -1.271081 0.133759 20 1 0 -0.535218 1.442309 -0.026734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473391 0.000000 3 H 2.197248 1.087513 0.000000 4 C 2.497316 1.530629 2.192292 0.000000 5 O 2.773439 2.407892 3.231863 1.206533 0.000000 6 O 3.648558 2.352306 2.521062 1.332210 2.271828 7 H 4.372986 3.211818 3.466785 1.887917 2.369699 8 Br 2.628699 1.998425 2.539352 2.876191 3.620228 9 C 1.393118 2.577377 2.849136 3.789273 4.081553 10 C 2.487830 3.089505 2.832375 4.468686 5.036088 11 C 3.726631 4.464947 4.170399 5.819948 6.316031 12 C 4.184057 5.255606 5.195083 6.516600 6.788236 13 C 3.686859 5.011161 5.237111 6.112600 6.158661 14 C 2.417320 3.833989 4.251120 4.840425 4.830691 15 H 2.620815 4.091560 4.731449 4.839604 4.581286 16 H 4.561582 5.955778 6.262127 6.963609 6.873612 17 H 5.270524 6.323617 6.206852 7.590056 7.857796 18 H 4.622836 5.140690 4.649554 6.514036 7.126567 19 H 2.754605 2.795258 2.197141 4.188917 4.979540 20 H 1.088948 2.151732 3.094113 2.602196 2.407886 6 7 8 9 10 6 O 0.000000 7 H 0.978210 0.000000 8 Br 3.376989 4.169852 0.000000 9 C 4.837549 5.616172 3.525045 0.000000 10 C 5.237736 6.113454 3.992573 1.433197 0.000000 11 C 6.592284 7.458854 5.242415 2.433288 1.378051 12 C 7.467727 8.273227 5.978415 2.792501 2.411798 13 C 7.230839 7.952218 5.713375 2.442029 2.829569 14 C 6.021667 6.705964 4.588537 1.433808 2.471803 15 H 6.119342 6.692758 4.755495 2.178910 3.451844 16 H 8.141107 8.812623 6.592304 3.431166 3.914082 17 H 8.517919 9.327513 7.001495 3.879061 3.388634 18 H 7.130777 8.024948 5.868535 3.423449 2.142110 19 H 4.706992 5.631558 3.705896 2.190061 1.084727 20 H 3.905543 4.447345 3.013628 2.139324 3.454638 11 12 13 14 15 11 C 0.000000 12 C 1.409742 0.000000 13 C 2.456044 1.404272 0.000000 14 C 2.818033 2.403509 1.380968 0.000000 15 H 3.904087 3.396276 2.148247 1.086243 0.000000 16 H 3.434747 2.163282 1.084750 2.146130 2.485298 17 H 2.158462 1.086569 2.155565 3.384133 4.291024 18 H 1.084857 2.164528 3.431529 3.902545 4.988705 19 H 2.136624 3.397231 3.914262 3.458587 4.353260 20 H 4.572102 4.770317 3.973828 2.595630 2.325185 16 17 18 19 20 16 H 0.000000 17 H 2.481353 0.000000 18 H 4.319816 2.477982 0.000000 19 H 4.998764 4.284601 2.467363 0.000000 20 H 4.657741 5.835677 5.544252 3.832725 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138471 0.588536 0.396792 2 6 0 1.026289 0.337783 -0.470007 3 1 0 0.835215 0.159673 -1.525683 4 6 0 2.155499 1.344637 -0.237717 5 8 0 2.140657 2.146142 0.663998 6 8 0 3.103841 1.197263 -1.161682 7 1 0 3.817438 1.841942 -0.982617 8 35 0 1.565013 -1.412405 0.330193 9 6 0 -1.482435 0.346906 0.120834 10 6 0 -1.946640 -0.190222 -1.124181 11 6 0 -3.296636 -0.372092 -1.332648 12 6 0 -4.214432 -0.027725 -0.319518 13 6 0 -3.788169 0.497773 0.910983 14 6 0 -2.438032 0.680525 1.136381 15 1 0 -2.084455 1.083743 2.081009 16 1 0 -4.514127 0.754054 1.675174 17 1 0 -5.276488 -0.174527 -0.495921 18 1 0 -3.657092 -0.779169 -2.271410 19 1 0 -1.238558 -0.462556 -1.899480 20 1 0 0.124785 1.027064 1.358144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1869079 0.3727105 0.3306240 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 927.8727197098 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.92D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002145 0.000080 0.000392 Ang= 0.25 deg. 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) = -3069.65140868 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003663 0.000070742 0.000012624 2 6 0.000136122 -0.000011813 -0.000034781 3 1 -0.000023054 0.000015089 -0.000008384 4 6 -0.000064236 0.000095201 0.000018454 5 8 0.000000348 -0.000062272 -0.000018464 6 8 0.000008393 -0.000030165 -0.000014038 7 1 -0.000021415 -0.000019462 -0.000012836 8 35 -0.000034566 -0.000012038 -0.000024437 9 6 0.000004779 -0.000125688 0.000030046 10 6 -0.000044145 0.000033500 0.000059052 11 6 0.000046433 -0.000004459 -0.000030374 12 6 0.000033753 -0.000033833 0.000006059 13 6 -0.000015830 0.000050815 -0.000008735 14 6 -0.000020949 0.000046637 -0.000050755 15 1 0.000010099 -0.000004817 0.000012601 16 1 0.000006001 -0.000002590 0.000009556 17 1 -0.000002550 0.000013475 0.000012347 18 1 -0.000006819 0.000004959 0.000011633 19 1 0.000005526 -0.000007663 -0.000017656 20 1 -0.000014226 -0.000015619 0.000048089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136122 RMS 0.000038444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072765 RMS 0.000021543 Search for a local minimum. Step number 22 out of a maximum of 105 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 16 17 18 19 20 21 22 DE= -2.26D-06 DEPred=-8.07D-07 R= 2.80D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 1.5997D+00 4.6685D-02 Trust test= 2.80D+00 RLast= 1.56D-02 DXMaxT set to 9.51D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 0 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00152 0.00640 0.01170 0.01458 0.01856 Eigenvalues --- 0.02118 0.02168 0.02180 0.02189 0.02192 Eigenvalues --- 0.02207 0.02354 0.02597 0.02661 0.04498 Eigenvalues --- 0.05589 0.06318 0.10349 0.12109 0.12507 Eigenvalues --- 0.15718 0.15996 0.16002 0.16027 0.16050 Eigenvalues --- 0.16327 0.17372 0.18650 0.21901 0.22037 Eigenvalues --- 0.23048 0.23738 0.24047 0.24951 0.26031 Eigenvalues --- 0.29281 0.34274 0.34436 0.34981 0.35076 Eigenvalues --- 0.35176 0.35183 0.35252 0.36526 0.41274 Eigenvalues --- 0.42468 0.44916 0.46117 0.46680 0.48085 Eigenvalues --- 0.51578 0.55195 0.59447 1.03069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.12024494D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61842 -0.75837 -0.01643 0.20255 -0.04617 Iteration 1 RMS(Cart)= 0.00184960 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78431 -0.00006 0.00013 -0.00015 -0.00002 2.78429 R2 4.96752 0.00000 0.00029 0.00025 0.00054 4.96806 R3 2.63261 -0.00001 -0.00004 0.00003 -0.00001 2.63260 R4 2.05781 -0.00001 -0.00001 0.00003 0.00001 2.05783 R5 2.05510 -0.00003 -0.00006 -0.00001 -0.00007 2.05504 R6 2.89247 0.00002 0.00026 -0.00004 0.00022 2.89269 R7 3.77648 0.00003 0.00014 0.00023 0.00037 3.77685 R8 2.28002 -0.00005 -0.00002 -0.00002 -0.00004 2.27998 R9 2.51751 0.00001 -0.00007 0.00003 -0.00003 2.51748 R10 1.84855 0.00000 0.00004 -0.00006 -0.00001 1.84853 R11 2.70835 -0.00002 -0.00017 0.00008 -0.00009 2.70826 R12 2.70950 0.00006 0.00011 0.00003 0.00015 2.70965 R13 2.60414 0.00004 0.00015 -0.00007 0.00007 2.60421 R14 2.04984 -0.00001 -0.00001 -0.00001 -0.00002 2.04982 R15 2.66403 0.00000 -0.00002 0.00000 -0.00002 2.66400 R16 2.05008 -0.00001 -0.00001 0.00001 -0.00001 2.05008 R17 2.65369 0.00005 0.00010 -0.00001 0.00009 2.65378 R18 2.05332 -0.00001 -0.00003 0.00001 -0.00002 2.05330 R19 2.60965 0.00001 0.00007 -0.00007 0.00000 2.60965 R20 2.04988 -0.00001 -0.00003 0.00001 -0.00001 2.04987 R21 2.05270 -0.00001 -0.00003 0.00000 -0.00003 2.05268 A1 2.23519 -0.00006 -0.00042 0.00003 -0.00040 2.23480 A2 1.97882 -0.00001 -0.00007 -0.00018 -0.00025 1.97857 A3 2.08074 -0.00003 -0.00149 -0.00041 -0.00190 2.07884 A4 1.74390 -0.00002 0.00103 0.00037 0.00140 1.74531 A5 2.06911 0.00007 0.00050 0.00015 0.00064 2.06976 A6 2.04886 0.00000 0.00004 0.00012 0.00016 2.04902 A7 1.96273 0.00001 0.00002 -0.00002 0.00000 1.96273 A8 1.96565 0.00001 0.00006 0.00013 0.00019 1.96584 A9 1.86776 0.00001 0.00024 -0.00007 0.00017 1.86794 A10 1.89278 -0.00006 -0.00046 -0.00030 -0.00076 1.89202 A11 2.14281 0.00001 0.00008 0.00001 0.00010 2.14291 A12 1.92532 -0.00005 -0.00020 -0.00001 -0.00021 1.92511 A13 2.21503 0.00004 0.00011 0.00000 0.00011 2.21514 A14 1.89592 0.00001 0.00018 -0.00018 0.00000 1.89592 A15 2.15262 -0.00001 0.00009 -0.00004 0.00005 2.15267 A16 2.05138 0.00000 -0.00017 0.00011 -0.00006 2.05132 A17 2.07902 0.00001 0.00007 -0.00006 0.00001 2.07903 A18 2.09229 0.00000 -0.00009 0.00007 -0.00002 2.09227 A19 2.09851 0.00001 0.00020 -0.00004 0.00016 2.09866 A20 2.09235 -0.00001 -0.00011 -0.00003 -0.00014 2.09220 A21 2.09074 0.00000 0.00010 -0.00007 0.00003 2.09076 A22 2.10125 -0.00001 -0.00020 0.00008 -0.00012 2.10113 A23 2.09120 0.00001 0.00010 -0.00001 0.00009 2.09129 A24 2.12178 0.00000 -0.00005 0.00005 0.00001 2.12178 A25 2.07907 0.00000 0.00003 -0.00001 0.00002 2.07909 A26 2.08233 -0.00001 0.00002 -0.00004 -0.00002 2.08231 A27 2.08210 -0.00001 -0.00004 0.00000 -0.00003 2.08207 A28 2.09737 0.00000 0.00007 -0.00006 0.00001 2.09738 A29 2.10371 0.00001 -0.00004 0.00006 0.00002 2.10374 A30 2.10041 -0.00001 0.00000 0.00000 0.00000 2.10041 A31 2.07759 0.00000 0.00005 -0.00010 -0.00004 2.07755 A32 2.10517 0.00001 -0.00005 0.00009 0.00004 2.10521 D1 0.26916 0.00002 0.00223 0.00065 0.00288 0.27203 D2 2.59174 0.00005 0.00239 0.00095 0.00334 2.59509 D3 -2.85984 0.00000 0.00185 0.00071 0.00257 -2.85727 D4 -0.53725 0.00004 0.00202 0.00101 0.00303 -0.53422 D5 -0.01897 -0.00002 0.00018 -0.00054 -0.00036 -0.01933 D6 -3.14070 -0.00002 0.00036 -0.00062 -0.00026 -3.14096 D7 -1.04553 0.00000 0.00115 -0.00031 0.00084 -1.04468 D8 2.11593 0.00000 0.00133 -0.00039 0.00094 2.11687 D9 3.10945 0.00000 0.00057 -0.00061 -0.00004 3.10941 D10 -0.01227 0.00000 0.00075 -0.00069 0.00006 -0.01221 D11 0.14205 0.00000 0.00236 -0.00093 0.00143 0.14349 D12 -2.99178 -0.00003 0.00193 -0.00089 0.00104 -2.99073 D13 2.50455 0.00002 0.00251 -0.00064 0.00187 2.50642 D14 -0.62928 0.00000 0.00208 -0.00061 0.00147 -0.62781 D15 -1.71491 0.00002 0.00255 -0.00085 0.00170 -1.71320 D16 1.43445 -0.00001 0.00212 -0.00081 0.00131 1.43576 D17 -3.12717 0.00003 0.00085 0.00009 0.00094 -3.12623 D18 0.02259 0.00000 0.00039 0.00013 0.00053 0.02311 D19 -3.11545 0.00000 0.00043 -0.00028 0.00015 -3.11529 D20 0.03592 0.00000 0.00067 -0.00001 0.00066 0.03658 D21 0.00598 0.00000 0.00025 -0.00020 0.00005 0.00603 D22 -3.12583 0.00001 0.00049 0.00007 0.00056 -3.12528 D23 3.11199 0.00000 -0.00022 0.00008 -0.00014 3.11184 D24 -0.02331 0.00000 -0.00001 0.00001 0.00001 -0.02330 D25 -0.01061 0.00000 -0.00005 0.00001 -0.00005 -0.01066 D26 3.13728 0.00000 0.00016 -0.00006 0.00010 3.13738 D27 0.00068 0.00000 -0.00018 0.00018 0.00000 0.00067 D28 -3.14029 0.00000 -0.00016 0.00020 0.00004 -3.14024 D29 3.13253 -0.00001 -0.00042 -0.00009 -0.00050 3.13202 D30 -0.00844 -0.00001 -0.00039 -0.00006 -0.00046 -0.00889 D31 -0.00303 0.00000 -0.00008 0.00003 -0.00005 -0.00308 D32 3.14032 0.00000 -0.00003 -0.00007 -0.00010 3.14022 D33 3.13794 0.00000 -0.00010 0.00000 -0.00010 3.13784 D34 -0.00189 0.00000 -0.00006 -0.00010 -0.00015 -0.00204 D35 -0.00156 0.00000 0.00028 -0.00022 0.00006 -0.00151 D36 -3.14048 0.00000 0.00021 -0.00007 0.00014 -3.14034 D37 3.13826 0.00000 0.00023 -0.00012 0.00011 3.13837 D38 -0.00065 0.00000 0.00016 0.00003 0.00019 -0.00046 D39 0.00836 0.00000 -0.00021 0.00020 -0.00001 0.00836 D40 -3.13963 0.00000 -0.00042 0.00027 -0.00016 -3.13978 D41 -3.13591 0.00000 -0.00014 0.00004 -0.00009 -3.13601 D42 -0.00072 0.00000 -0.00035 0.00011 -0.00024 -0.00096 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008932 0.001800 NO RMS Displacement 0.001850 0.001200 NO Predicted change in Energy=-2.529628D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160724 0.616389 0.111861 2 6 0 -0.214482 -0.285759 1.214678 3 1 0 0.549205 -0.963717 1.588530 4 6 0 -0.957580 0.441599 2.338037 5 8 0 -1.325827 1.586616 2.243165 6 8 0 -1.110926 -0.363910 3.387977 7 1 0 -1.599586 0.119522 4.083955 8 35 0 -1.533021 -1.392386 0.199138 9 6 0 1.269710 0.531814 -0.727041 10 6 0 2.267504 -0.490588 -0.612923 11 6 0 3.352907 -0.488406 -1.462054 12 6 0 3.476256 0.520848 -2.438542 13 6 0 2.512765 1.533336 -2.575179 14 6 0 1.416845 1.541015 -1.734957 15 1 0 0.657744 2.312987 -1.822811 16 1 0 2.629795 2.298269 -3.335341 17 1 0 4.337087 0.512855 -3.101503 18 1 0 4.112423 -1.259063 -1.383760 19 1 0 2.166676 -1.271585 0.133058 20 1 0 -0.534048 1.443716 -0.024681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473383 0.000000 3 H 2.197318 1.087478 0.000000 4 C 2.497402 1.530745 2.192504 0.000000 5 O 2.773740 2.408042 3.232413 1.206512 0.000000 6 O 3.648427 2.352222 2.520677 1.332192 2.271856 7 H 4.372997 3.211778 3.466678 1.887892 2.369772 8 Br 2.628987 1.998623 2.539652 2.875678 3.618762 9 C 1.393111 2.577116 2.849142 3.789942 4.083080 10 C 2.487816 3.089066 2.832454 4.469709 5.038258 11 C 3.726635 4.464552 4.170459 5.821159 6.318617 12 C 4.184069 5.255300 5.195081 6.517736 6.790747 13 C 3.686878 5.010988 5.237109 6.113499 6.160687 14 C 2.417336 3.833886 4.251124 4.841063 4.832162 15 H 2.620768 4.091528 4.731365 4.839836 4.581957 16 H 4.561604 5.955652 6.262102 6.964460 6.875546 17 H 5.270525 6.323289 6.206829 7.591256 7.860473 18 H 4.622783 5.140166 4.649544 6.515286 7.129308 19 H 2.754766 2.794935 2.197588 4.190215 4.981911 20 H 1.088954 2.151562 3.093803 2.601164 2.406337 6 7 8 9 10 6 O 0.000000 7 H 0.978202 0.000000 8 Br 3.377073 4.169185 0.000000 9 C 4.837678 5.616808 3.523586 0.000000 10 C 5.238037 6.114514 3.989570 1.433150 0.000000 11 C 6.592731 7.460227 5.239183 2.433270 1.378089 12 C 7.468157 8.274552 5.975841 2.792526 2.411840 13 C 7.231176 7.953262 5.711836 2.442099 2.829641 14 C 6.021862 6.706657 4.587731 1.433887 2.471840 15 H 6.119337 6.693035 4.755788 2.178943 3.451838 16 H 8.141450 8.813658 6.591094 3.431243 3.914147 17 H 8.518387 9.328966 6.998739 3.879076 3.388673 18 H 7.131209 8.026422 5.864672 3.423381 2.142071 19 H 4.707552 5.632893 3.702258 2.190106 1.084716 20 H 3.904681 4.446319 3.015214 2.139724 3.454888 11 12 13 14 15 11 C 0.000000 12 C 1.409729 0.000000 13 C 2.456079 1.404320 0.000000 14 C 2.818042 2.403528 1.380968 0.000000 15 H 3.904081 3.396306 2.148259 1.086229 0.000000 16 H 3.434771 2.163324 1.084742 2.146138 2.485347 17 H 2.158455 1.086560 2.155585 3.384135 4.291048 18 H 1.084853 2.164569 3.431600 3.902553 4.988699 19 H 2.136562 3.397197 3.914321 3.458677 4.353327 20 H 4.572478 4.770844 3.974436 2.596247 2.325784 16 17 18 19 20 16 H 0.000000 17 H 2.481377 0.000000 18 H 4.319892 2.478066 0.000000 19 H 4.998813 4.284542 2.467149 0.000000 20 H 4.658395 5.836206 5.544529 3.832969 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138191 0.591616 0.395101 2 6 0 1.026398 0.337716 -0.470996 3 1 0 0.835503 0.158250 -1.526440 4 6 0 2.157444 1.342862 -0.239490 5 8 0 2.144531 2.144528 0.662085 6 8 0 3.105069 1.193329 -1.163817 7 1 0 3.820292 1.836235 -0.984912 8 35 0 1.562824 -1.411928 0.332425 9 6 0 -1.482041 0.348549 0.119885 10 6 0 -1.946015 -0.193011 -1.123240 11 6 0 -3.295996 -0.375895 -1.331165 12 6 0 -4.213954 -0.028196 -0.319337 13 6 0 -3.787909 0.501651 0.909428 14 6 0 -2.437826 0.685478 1.134274 15 1 0 -2.084367 1.092151 2.077448 16 1 0 -4.513979 0.760318 1.672698 17 1 0 -5.275963 -0.175747 -0.495341 18 1 0 -3.656181 -0.786374 -2.268545 19 1 0 -1.237920 -0.468386 -1.897436 20 1 0 0.125514 1.033572 1.354766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1874903 0.3727882 0.3307021 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 927.9365204373 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.92D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001018 0.000043 0.000264 Ang= 0.12 deg. 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) = -3069.65140952 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002505 -0.000041268 0.000031707 2 6 0.000046854 0.000038250 -0.000010112 3 1 -0.000014171 -0.000002813 -0.000006102 4 6 -0.000020991 0.000047080 -0.000030131 5 8 0.000002717 -0.000048417 -0.000005369 6 8 -0.000011635 -0.000026826 0.000008167 7 1 -0.000011740 -0.000013572 0.000002959 8 35 -0.000004879 0.000006995 -0.000018567 9 6 -0.000007224 -0.000003169 -0.000003406 10 6 -0.000011738 0.000000613 0.000007309 11 6 0.000017510 -0.000005801 -0.000001805 12 6 0.000015427 0.000000377 0.000007172 13 6 -0.000006493 0.000012159 -0.000000319 14 6 -0.000001227 0.000017982 -0.000010260 15 1 0.000002379 -0.000001561 0.000007833 16 1 0.000009926 0.000003239 0.000009335 17 1 0.000000618 0.000009303 0.000005546 18 1 -0.000000037 0.000008087 0.000002905 19 1 0.000000059 0.000004267 0.000004236 20 1 -0.000002850 -0.000004925 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048417 RMS 0.000016524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000042478 RMS 0.000009328 Search for a local minimum. Step number 23 out of a maximum of 105 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 16 17 18 19 20 21 22 23 DE= -8.38D-07 DEPred=-2.53D-07 R= 3.31D+00 Trust test= 3.31D+00 RLast= 7.79D-03 DXMaxT set to 9.51D-01 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 0 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00151 0.00622 0.01154 0.01425 0.01855 Eigenvalues --- 0.02113 0.02170 0.02186 0.02189 0.02192 Eigenvalues --- 0.02212 0.02367 0.02537 0.02670 0.03789 Eigenvalues --- 0.05349 0.06255 0.09955 0.12117 0.12600 Eigenvalues --- 0.15719 0.15994 0.16002 0.16020 0.16039 Eigenvalues --- 0.16226 0.17543 0.19030 0.21763 0.22032 Eigenvalues --- 0.22242 0.23628 0.23857 0.25048 0.25974 Eigenvalues --- 0.29439 0.34104 0.34418 0.34974 0.35075 Eigenvalues --- 0.35177 0.35186 0.35257 0.36083 0.41337 Eigenvalues --- 0.42376 0.44806 0.46093 0.46740 0.47692 Eigenvalues --- 0.51547 0.52579 0.59802 1.02716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.94654062D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23029 -0.10061 -0.40416 0.35735 -0.08288 Iteration 1 RMS(Cart)= 0.00060757 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78429 -0.00003 -0.00007 -0.00004 -0.00011 2.78418 R2 4.96806 -0.00002 -0.00016 -0.00029 -0.00044 4.96762 R3 2.63260 -0.00001 0.00002 -0.00004 -0.00002 2.63258 R4 2.05783 0.00000 -0.00002 0.00001 -0.00001 2.05782 R5 2.05504 -0.00001 -0.00005 0.00000 -0.00005 2.05499 R6 2.89269 0.00000 0.00002 0.00001 0.00003 2.89272 R7 3.77685 0.00002 0.00007 0.00021 0.00028 3.77713 R8 2.27998 -0.00004 -0.00005 -0.00002 -0.00006 2.27991 R9 2.51748 0.00003 0.00004 0.00004 0.00007 2.51755 R10 1.84853 0.00001 0.00000 0.00001 0.00001 1.84855 R11 2.70826 0.00000 -0.00002 -0.00001 -0.00003 2.70823 R12 2.70965 0.00001 0.00009 -0.00004 0.00005 2.70971 R13 2.60421 0.00001 0.00006 -0.00001 0.00005 2.60426 R14 2.04982 0.00000 -0.00001 0.00000 0.00000 2.04981 R15 2.66400 0.00000 0.00002 -0.00001 0.00001 2.66401 R16 2.05008 -0.00001 -0.00002 0.00000 -0.00002 2.05005 R17 2.65378 0.00001 0.00005 0.00000 0.00005 2.65383 R18 2.05330 0.00000 -0.00002 0.00000 -0.00002 2.05328 R19 2.60965 0.00000 0.00003 -0.00002 0.00001 2.60966 R20 2.04987 0.00000 -0.00002 0.00000 -0.00002 2.04985 R21 2.05268 0.00000 -0.00003 0.00001 -0.00002 2.05266 A1 2.23480 0.00000 -0.00002 0.00006 0.00004 2.23484 A2 1.97857 0.00000 -0.00011 0.00005 -0.00006 1.97851 A3 2.07884 -0.00001 -0.00025 -0.00015 -0.00040 2.07844 A4 1.74531 -0.00001 -0.00004 0.00006 0.00002 1.74532 A5 2.06976 0.00000 0.00014 -0.00012 0.00002 2.06978 A6 2.04902 0.00000 0.00013 0.00006 0.00018 2.04920 A7 1.96273 0.00002 0.00007 0.00011 0.00018 1.96291 A8 1.96584 0.00000 0.00013 0.00001 0.00014 1.96598 A9 1.86794 0.00000 -0.00002 0.00001 0.00000 1.86794 A10 1.89202 -0.00002 -0.00034 -0.00002 -0.00036 1.89166 A11 2.14291 0.00000 0.00001 0.00004 0.00004 2.14295 A12 1.92511 -0.00001 -0.00007 -0.00005 -0.00012 1.92500 A13 2.21514 0.00001 0.00006 0.00001 0.00008 2.21521 A14 1.89592 0.00002 0.00012 -0.00001 0.00010 1.89602 A15 2.15267 -0.00001 -0.00003 -0.00002 -0.00005 2.15262 A16 2.05132 0.00001 0.00002 -0.00001 0.00001 2.05133 A17 2.07903 0.00001 0.00001 0.00003 0.00004 2.07907 A18 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A19 2.09866 0.00000 0.00002 -0.00003 0.00000 2.09866 A20 2.09220 0.00000 -0.00003 0.00003 0.00001 2.09221 A21 2.09076 0.00000 -0.00001 -0.00002 -0.00002 2.09074 A22 2.10113 0.00000 -0.00003 0.00002 -0.00001 2.10112 A23 2.09129 0.00000 0.00004 -0.00001 0.00003 2.09132 A24 2.12178 0.00000 0.00001 0.00000 0.00002 2.12180 A25 2.07909 0.00000 0.00002 0.00000 0.00003 2.07912 A26 2.08231 -0.00001 -0.00004 -0.00001 -0.00004 2.08226 A27 2.08207 0.00000 -0.00001 0.00001 0.00001 2.08207 A28 2.09738 -0.00001 -0.00003 -0.00001 -0.00004 2.09734 A29 2.10374 0.00000 0.00004 0.00000 0.00004 2.10377 A30 2.10041 -0.00001 -0.00001 -0.00003 -0.00004 2.10037 A31 2.07755 0.00000 -0.00003 0.00000 -0.00003 2.07752 A32 2.10521 0.00001 0.00004 0.00002 0.00007 2.10527 D1 0.27203 0.00000 0.00029 0.00006 0.00036 0.27239 D2 2.59509 0.00002 0.00071 0.00025 0.00096 2.59605 D3 -2.85727 0.00000 0.00006 0.00003 0.00009 -2.85718 D4 -0.53422 0.00001 0.00048 0.00022 0.00070 -0.53352 D5 -0.01933 0.00000 -0.00017 0.00003 -0.00014 -0.01947 D6 -3.14096 0.00000 -0.00025 -0.00002 -0.00027 -3.14123 D7 -1.04468 -0.00001 -0.00011 -0.00011 -0.00021 -1.04490 D8 2.11687 -0.00001 -0.00019 -0.00016 -0.00034 2.11653 D9 3.10941 0.00001 0.00007 0.00006 0.00013 3.10955 D10 -0.01221 0.00000 -0.00001 0.00001 0.00000 -0.01221 D11 0.14349 0.00000 0.00040 0.00040 0.00080 0.14429 D12 -2.99073 -0.00001 0.00027 0.00037 0.00064 -2.99010 D13 2.50642 0.00001 0.00079 0.00060 0.00140 2.50781 D14 -0.62781 0.00001 0.00067 0.00057 0.00123 -0.62658 D15 -1.71320 0.00000 0.00064 0.00061 0.00124 -1.71196 D16 1.43576 0.00000 0.00051 0.00057 0.00108 1.43684 D17 -3.12623 0.00000 0.00027 -0.00007 0.00020 -3.12603 D18 0.02311 0.00000 0.00013 -0.00011 0.00003 0.02314 D19 -3.11529 0.00000 -0.00008 -0.00011 -0.00018 -3.11548 D20 0.03658 0.00000 -0.00003 -0.00017 -0.00020 0.03639 D21 0.00603 0.00000 0.00001 -0.00006 -0.00005 0.00598 D22 -3.12528 0.00000 0.00005 -0.00012 -0.00006 -3.12534 D23 3.11184 0.00000 0.00003 0.00016 0.00019 3.11203 D24 -0.02330 0.00000 0.00016 -0.00001 0.00015 -0.02315 D25 -0.01066 0.00000 -0.00004 0.00011 0.00007 -0.01059 D26 3.13738 0.00000 0.00008 -0.00005 0.00003 3.13741 D27 0.00067 0.00000 0.00002 -0.00001 0.00001 0.00068 D28 -3.14024 0.00000 0.00000 0.00002 0.00002 -3.14022 D29 3.13202 0.00000 -0.00002 0.00004 0.00002 3.13204 D30 -0.00889 0.00000 -0.00005 0.00008 0.00003 -0.00886 D31 -0.00308 0.00000 -0.00002 0.00004 0.00002 -0.00306 D32 3.14022 0.00000 -0.00001 0.00006 0.00006 3.14028 D33 3.13784 0.00000 0.00001 0.00000 0.00001 3.13785 D34 -0.00204 0.00000 0.00002 0.00003 0.00005 -0.00200 D35 -0.00151 0.00000 -0.00002 0.00001 -0.00001 -0.00152 D36 -3.14034 0.00000 -0.00002 0.00000 -0.00002 -3.14036 D37 3.13837 0.00000 -0.00003 -0.00002 -0.00005 3.13833 D38 -0.00046 0.00000 -0.00003 -0.00003 -0.00006 -0.00051 D39 0.00836 0.00000 0.00005 -0.00008 -0.00003 0.00832 D40 -3.13978 0.00000 -0.00008 0.00008 0.00000 -3.13978 D41 -3.13601 0.00000 0.00005 -0.00007 -0.00003 -3.13603 D42 -0.00096 0.00000 -0.00008 0.00009 0.00001 -0.00095 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003489 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-3.989740D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161177 0.616762 0.112257 2 6 0 -0.214088 -0.285391 1.214976 3 1 0 0.549439 -0.963385 1.589010 4 6 0 -0.958095 0.441520 2.338043 5 8 0 -1.327673 1.586041 2.242788 6 8 0 -1.110672 -0.363989 3.388145 7 1 0 -1.600078 0.118899 4.083986 8 35 0 -1.532319 -1.391953 0.198676 9 6 0 1.270015 0.532074 -0.726812 10 6 0 2.267660 -0.490466 -0.612814 11 6 0 3.352866 -0.488573 -1.462241 12 6 0 3.476108 0.520554 -2.438881 13 6 0 2.512744 1.533221 -2.575375 14 6 0 1.417044 1.541199 -1.734860 15 1 0 0.658032 2.313263 -1.822548 16 1 0 2.629749 2.298026 -3.335656 17 1 0 4.336713 0.512346 -3.102117 18 1 0 4.112253 -1.259350 -1.384047 19 1 0 2.166896 -1.271338 0.133304 20 1 0 -0.533598 1.444091 -0.024224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473327 0.000000 3 H 2.197364 1.087452 0.000000 4 C 2.497519 1.530759 2.192594 0.000000 5 O 2.774047 2.408054 3.232731 1.206478 0.000000 6 O 3.648412 2.352170 2.520344 1.332231 2.271904 7 H 4.373158 3.211796 3.466507 1.888000 2.369962 8 Br 2.628751 1.998770 2.539767 2.875457 3.617834 9 C 1.393102 2.577083 2.849326 3.790252 4.083791 10 C 2.487761 3.089004 2.832660 4.470084 5.039123 11 C 3.726620 4.464520 4.170706 5.821651 6.319708 12 C 4.184057 5.255261 5.195322 6.518236 6.791877 13 C 3.686887 5.010960 5.237338 6.113935 6.161678 14 C 2.417360 3.833870 4.251328 4.841396 4.832925 15 H 2.620773 4.091473 4.731484 4.840021 4.582448 16 H 4.561645 5.955645 6.262334 6.964919 6.876565 17 H 5.270504 6.323248 6.207084 7.591795 7.861685 18 H 4.622741 5.140112 4.649764 6.515777 7.130426 19 H 2.754682 2.794851 2.197745 4.190505 4.982625 20 H 1.088951 2.151468 3.093774 2.601087 2.406252 6 7 8 9 10 6 O 0.000000 7 H 0.978209 0.000000 8 Br 3.377457 4.169281 0.000000 9 C 4.837714 5.617110 3.522994 0.000000 10 C 5.238015 6.114789 3.988864 1.433136 0.000000 11 C 6.592795 7.460651 5.238299 2.433279 1.378116 12 C 7.468280 8.275070 5.974841 2.792518 2.411852 13 C 7.231329 7.953785 5.710913 2.442100 2.829668 14 C 6.021982 6.707080 4.587013 1.433915 2.471882 15 H 6.119421 6.693387 4.755167 2.178943 3.451848 16 H 8.141657 8.814256 6.590164 3.431258 3.914163 17 H 8.518537 9.329542 6.997652 3.879059 3.388694 18 H 7.131230 8.026810 5.863770 3.423372 2.142080 19 H 4.707412 5.633005 3.701759 2.190089 1.084714 20 H 3.904668 4.446448 3.015009 2.139726 3.454851 11 12 13 14 15 11 C 0.000000 12 C 1.409734 0.000000 13 C 2.456119 1.404348 0.000000 14 C 2.818103 2.403561 1.380973 0.000000 15 H 3.904131 3.396354 2.148295 1.086218 0.000000 16 H 3.434780 2.163316 1.084733 2.146157 2.485437 17 H 2.158468 1.086550 2.155576 3.384139 4.291071 18 H 1.084841 2.164582 3.431639 3.902602 4.988737 19 H 2.136588 3.397211 3.914345 3.458710 4.353319 20 H 4.572493 4.770873 3.974483 2.596287 2.325813 16 17 18 19 20 16 H 0.000000 17 H 2.481314 0.000000 18 H 4.319899 2.478115 0.000000 19 H 4.998827 4.284574 2.467166 0.000000 20 H 4.658492 5.836223 5.544515 3.832889 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138022 0.592269 0.394640 2 6 0 1.026494 0.337948 -0.471335 3 1 0 0.835799 0.158344 -1.526763 4 6 0 2.158279 1.342217 -0.239534 5 8 0 2.146342 2.143130 0.662677 6 8 0 3.105404 1.192625 -1.164421 7 1 0 3.821303 1.834753 -0.985391 8 35 0 1.561914 -1.411903 0.332671 9 6 0 -1.481893 0.349156 0.119613 10 6 0 -1.945912 -0.192771 -1.123319 11 6 0 -3.295915 -0.375911 -1.331059 12 6 0 -4.213796 -0.028080 -0.319200 13 6 0 -3.787685 0.502177 0.909398 14 6 0 -2.437602 0.686274 1.134051 15 1 0 -2.084041 1.093248 2.077045 16 1 0 -4.513736 0.760931 1.672641 17 1 0 -5.275799 -0.175864 -0.494983 18 1 0 -3.656124 -0.786686 -2.268285 19 1 0 -1.237855 -0.468217 -1.897522 20 1 0 0.125806 1.034394 1.354189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1877098 0.3728020 0.3307446 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 927.9611133210 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.92D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 0.000006 0.000115 Ang= 0.02 deg. 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) = -3069.65140971 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018350 -0.000031774 0.000022722 2 6 0.000000652 0.000016085 -0.000013015 3 1 0.000000211 -0.000007676 -0.000002693 4 6 -0.000006507 0.000003000 -0.000014164 5 8 -0.000004501 -0.000014581 0.000000903 6 8 -0.000010638 -0.000011911 -0.000000660 7 1 -0.000006893 -0.000009183 -0.000008545 8 35 0.000007323 0.000006630 -0.000010510 9 6 0.000008594 0.000011435 -0.000017500 10 6 0.000009548 0.000005274 -0.000010327 11 6 -0.000005749 0.000008564 0.000005202 12 6 -0.000004920 0.000007249 0.000011425 13 6 0.000001636 -0.000005350 0.000012211 14 6 0.000011534 -0.000009424 0.000005421 15 1 -0.000000276 0.000004669 0.000003420 16 1 0.000007395 0.000009131 0.000005352 17 1 0.000007986 0.000007600 0.000004457 18 1 0.000006788 0.000003678 0.000001943 19 1 -0.000000239 0.000001854 0.000003982 20 1 -0.000003595 0.000004730 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031774 RMS 0.000009557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000017146 RMS 0.000004101 Search for a local minimum. Step number 24 out of a maximum of 105 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 16 17 18 19 20 21 22 23 24 DE= -1.89D-07 DEPred=-3.99D-08 R= 4.73D+00 Trust test= 4.73D+00 RLast= 3.16D-03 DXMaxT set to 9.51D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 0 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00158 0.00626 0.01056 0.01404 0.01860 Eigenvalues --- 0.02123 0.02155 0.02176 0.02191 0.02194 Eigenvalues --- 0.02216 0.02249 0.02491 0.02654 0.02997 Eigenvalues --- 0.05528 0.06304 0.10227 0.12372 0.12711 Eigenvalues --- 0.15874 0.15973 0.16004 0.16008 0.16046 Eigenvalues --- 0.16300 0.17458 0.18745 0.21759 0.22016 Eigenvalues --- 0.22068 0.23669 0.23837 0.25037 0.25974 Eigenvalues --- 0.29401 0.33276 0.34404 0.34983 0.35077 Eigenvalues --- 0.35177 0.35181 0.35260 0.35840 0.41359 Eigenvalues --- 0.42448 0.45024 0.46267 0.46644 0.48705 Eigenvalues --- 0.51519 0.53906 0.59302 1.01559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.47596715D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25376 -0.16162 -0.21298 0.17501 -0.05418 Iteration 1 RMS(Cart)= 0.00021752 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78418 -0.00002 -0.00005 -0.00003 -0.00007 2.78411 R2 4.96762 -0.00001 -0.00015 -0.00014 -0.00028 4.96734 R3 2.63258 0.00001 0.00000 0.00004 0.00004 2.63262 R4 2.05782 0.00001 0.00000 0.00001 0.00001 2.05783 R5 2.05499 0.00000 -0.00001 0.00001 0.00000 2.05499 R6 2.89272 0.00000 -0.00002 -0.00001 -0.00002 2.89269 R7 3.77713 0.00000 0.00012 -0.00006 0.00006 3.77719 R8 2.27991 -0.00001 -0.00001 0.00000 -0.00001 2.27990 R9 2.51755 0.00000 0.00002 0.00000 0.00002 2.51757 R10 1.84855 0.00000 -0.00001 0.00000 0.00000 1.84854 R11 2.70823 0.00000 0.00001 -0.00001 0.00000 2.70823 R12 2.70971 -0.00001 0.00000 -0.00003 -0.00002 2.70968 R13 2.60426 -0.00001 0.00000 -0.00001 -0.00001 2.60425 R14 2.04981 0.00000 0.00000 0.00001 0.00000 2.04982 R15 2.66401 -0.00001 0.00000 -0.00001 -0.00001 2.66400 R16 2.05005 0.00000 0.00000 0.00001 0.00000 2.05006 R17 2.65383 -0.00001 0.00001 -0.00002 -0.00001 2.65382 R18 2.05328 0.00000 0.00000 0.00001 0.00001 2.05329 R19 2.60966 -0.00001 -0.00001 0.00000 -0.00001 2.60965 R20 2.04985 0.00000 0.00000 0.00001 0.00000 2.04985 R21 2.05266 0.00000 0.00000 0.00001 0.00000 2.05266 A1 2.23484 0.00000 0.00004 -0.00001 0.00003 2.23487 A2 1.97851 0.00000 -0.00003 0.00000 -0.00003 1.97848 A3 2.07844 0.00000 -0.00001 -0.00005 -0.00006 2.07838 A4 1.74532 0.00000 -0.00005 0.00002 -0.00003 1.74529 A5 2.06978 0.00000 0.00000 0.00001 0.00001 2.06978 A6 2.04920 0.00000 0.00006 0.00002 0.00007 2.04928 A7 1.96291 0.00000 0.00004 0.00001 0.00005 1.96296 A8 1.96598 0.00000 0.00005 0.00002 0.00007 1.96605 A9 1.86794 0.00000 -0.00001 -0.00002 -0.00002 1.86791 A10 1.89166 0.00000 -0.00008 -0.00001 -0.00009 1.89157 A11 2.14295 0.00000 0.00000 0.00001 0.00001 2.14296 A12 1.92500 0.00000 -0.00002 0.00002 0.00000 1.92499 A13 2.21521 0.00000 0.00002 -0.00003 -0.00001 2.21520 A14 1.89602 0.00000 -0.00001 0.00000 -0.00002 1.89601 A15 2.15262 0.00000 -0.00002 0.00000 -0.00003 2.15259 A16 2.05133 0.00000 0.00002 0.00001 0.00003 2.05136 A17 2.07907 0.00000 0.00000 -0.00001 0.00000 2.07907 A18 2.09227 0.00000 0.00001 0.00000 0.00001 2.09228 A19 2.09866 0.00000 -0.00002 -0.00001 -0.00003 2.09863 A20 2.09221 0.00000 0.00000 0.00001 0.00001 2.09223 A21 2.09074 0.00000 -0.00002 0.00001 -0.00001 2.09073 A22 2.10112 0.00000 0.00002 0.00000 0.00002 2.10114 A23 2.09132 0.00000 0.00000 -0.00001 -0.00001 2.09131 A24 2.12180 0.00000 0.00001 -0.00001 0.00000 2.12180 A25 2.07912 0.00000 0.00000 0.00000 0.00001 2.07913 A26 2.08226 0.00000 -0.00002 0.00000 -0.00001 2.08225 A27 2.08207 0.00000 0.00001 0.00000 0.00001 2.08208 A28 2.09734 0.00000 -0.00002 0.00000 -0.00002 2.09732 A29 2.10377 0.00000 0.00001 0.00000 0.00001 2.10379 A30 2.10037 0.00000 -0.00001 0.00001 0.00000 2.10037 A31 2.07752 0.00000 -0.00002 0.00000 -0.00001 2.07751 A32 2.10527 0.00000 0.00003 -0.00001 0.00002 2.10529 D1 0.27239 0.00000 -0.00007 0.00002 -0.00005 0.27234 D2 2.59605 0.00000 0.00011 0.00008 0.00019 2.59624 D3 -2.85718 0.00000 -0.00005 0.00001 -0.00004 -2.85722 D4 -0.53352 0.00000 0.00013 0.00007 0.00020 -0.53332 D5 -0.01947 0.00000 -0.00004 -0.00009 -0.00014 -0.01961 D6 -3.14123 0.00000 -0.00010 -0.00009 -0.00018 -3.14141 D7 -1.04490 0.00000 -0.00015 -0.00009 -0.00024 -1.04514 D8 2.11653 0.00000 -0.00021 -0.00008 -0.00029 2.11624 D9 3.10955 0.00000 -0.00006 -0.00008 -0.00014 3.10940 D10 -0.01221 0.00000 -0.00012 -0.00008 -0.00019 -0.01240 D11 0.14429 0.00000 -0.00014 -0.00009 -0.00023 0.14406 D12 -2.99010 0.00000 -0.00016 -0.00008 -0.00024 -2.99034 D13 2.50781 0.00000 0.00003 -0.00003 0.00000 2.50782 D14 -0.62658 0.00000 0.00002 -0.00002 -0.00001 -0.62658 D15 -1.71196 0.00000 0.00000 -0.00005 -0.00004 -1.71200 D16 1.43684 0.00000 -0.00001 -0.00004 -0.00005 1.43678 D17 -3.12603 0.00000 0.00002 -0.00001 0.00000 -3.12603 D18 0.02314 0.00000 0.00000 -0.00001 -0.00001 0.02313 D19 -3.11548 0.00000 -0.00012 0.00003 -0.00009 -3.11557 D20 0.03639 0.00000 -0.00010 -0.00006 -0.00016 0.03622 D21 0.00598 0.00000 -0.00006 0.00002 -0.00004 0.00594 D22 -3.12534 0.00000 -0.00005 -0.00007 -0.00011 -3.12546 D23 3.11203 0.00000 0.00009 0.00000 0.00009 3.11212 D24 -0.02315 0.00000 0.00004 0.00003 0.00008 -0.02308 D25 -0.01059 0.00000 0.00004 0.00000 0.00004 -0.01055 D26 3.13741 0.00000 -0.00001 0.00004 0.00003 3.13744 D27 0.00068 0.00000 0.00003 -0.00003 0.00001 0.00069 D28 -3.14022 0.00000 0.00004 -0.00006 -0.00001 -3.14024 D29 3.13204 0.00000 0.00002 0.00006 0.00008 3.13212 D30 -0.00886 0.00000 0.00003 0.00003 0.00006 -0.00880 D31 -0.00306 0.00000 0.00002 0.00001 0.00003 -0.00303 D32 3.14028 0.00000 0.00001 0.00000 0.00002 3.14030 D33 3.13785 0.00000 0.00001 0.00004 0.00005 3.13790 D34 -0.00200 0.00000 0.00000 0.00003 0.00003 -0.00196 D35 -0.00152 0.00000 -0.00004 0.00001 -0.00003 -0.00155 D36 -3.14036 0.00000 -0.00003 -0.00003 -0.00006 -3.14042 D37 3.13833 0.00000 -0.00003 0.00002 -0.00001 3.13831 D38 -0.00051 0.00000 -0.00002 -0.00003 -0.00005 -0.00056 D39 0.00832 0.00000 0.00001 -0.00002 -0.00001 0.00832 D40 -3.13978 0.00000 0.00006 -0.00006 0.00000 -3.13978 D41 -3.13603 0.00000 -0.00001 0.00003 0.00003 -3.13601 D42 -0.00095 0.00000 0.00005 -0.00001 0.00004 -0.00091 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-6.618767D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4733 -DE/DX = 0.0 ! ! R2 R(1,8) 2.6288 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3931 -DE/DX = 0.0 ! ! R4 R(1,20) 1.089 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5308 -DE/DX = 0.0 ! ! R7 R(2,8) 1.9988 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2065 -DE/DX = 0.0 ! ! R9 R(4,6) 1.3322 -DE/DX = 0.0 ! ! R10 R(6,7) 0.9782 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4331 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4339 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3781 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0847 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4097 -DE/DX = 0.0 ! ! R16 R(11,18) 1.0848 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4043 -DE/DX = 0.0 ! ! R18 R(12,17) 1.0865 -DE/DX = 0.0 ! ! R19 R(13,14) 1.381 -DE/DX = 0.0 ! ! R20 R(13,16) 1.0847 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,9) 128.0469 -DE/DX = 0.0 ! ! A2 A(2,1,20) 113.3602 -DE/DX = 0.0 ! ! A3 A(8,1,9) 119.0856 -DE/DX = 0.0 ! ! A4 A(8,1,20) 99.9997 -DE/DX = 0.0 ! ! A5 A(9,1,20) 118.5895 -DE/DX = 0.0 ! ! A6 A(1,2,3) 117.4106 -DE/DX = 0.0 ! ! A7 A(1,2,4) 112.4662 -DE/DX = 0.0 ! ! A8 A(3,2,4) 112.6425 -DE/DX = 0.0 ! ! A9 A(3,2,8) 107.0249 -DE/DX = 0.0 ! ! A10 A(4,2,8) 108.3842 -DE/DX = 0.0 ! ! A11 A(2,4,5) 122.7821 -DE/DX = 0.0 ! ! A12 A(2,4,6) 110.2942 -DE/DX = 0.0 ! ! A13 A(5,4,6) 126.9223 -DE/DX = 0.0 ! ! A14 A(4,6,7) 108.6342 -DE/DX = 0.0 ! ! A15 A(1,9,10) 123.3359 -DE/DX = 0.0 ! ! A16 A(1,9,14) 117.5326 -DE/DX = 0.0 ! ! A17 A(10,9,14) 119.122 -DE/DX = 0.0 ! ! A18 A(9,10,11) 119.8784 -DE/DX = 0.0 ! ! A19 A(9,10,19) 120.2442 -DE/DX = 0.0 ! ! A20 A(11,10,19) 119.8748 -DE/DX = 0.0 ! ! A21 A(10,11,12) 119.7908 -DE/DX = 0.0 ! ! A22 A(10,11,18) 120.3854 -DE/DX = 0.0 ! ! A23 A(12,11,18) 119.8238 -DE/DX = 0.0 ! ! A24 A(11,12,13) 121.5702 -DE/DX = 0.0 ! ! A25 A(11,12,17) 119.1248 -DE/DX = 0.0 ! ! A26 A(13,12,17) 119.3049 -DE/DX = 0.0 ! ! A27 A(12,13,14) 119.2939 -DE/DX = 0.0 ! ! A28 A(12,13,16) 120.1685 -DE/DX = 0.0 ! ! A29 A(14,13,16) 120.5374 -DE/DX = 0.0 ! ! A30 A(9,14,13) 120.3423 -DE/DX = 0.0 ! ! A31 A(9,14,15) 119.0334 -DE/DX = 0.0 ! ! A32 A(13,14,15) 120.6233 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 15.6067 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) 148.7426 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -163.7042 -DE/DX = 0.0 ! ! D4 D(20,1,2,4) -30.5683 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) -1.1157 -DE/DX = 0.0 ! ! D6 D(2,1,9,14) -179.9792 -DE/DX = 0.0 ! ! D7 D(8,1,9,10) -59.8683 -DE/DX = 0.0 ! ! D8 D(8,1,9,14) 121.2682 -DE/DX = 0.0 ! ! D9 D(20,1,9,10) 178.1639 -DE/DX = 0.0 ! ! D10 D(20,1,9,14) -0.6996 -DE/DX = 0.0 ! ! D11 D(1,2,4,5) 8.2671 -DE/DX = 0.0 ! ! D12 D(1,2,4,6) -171.3201 -DE/DX = 0.0 ! ! D13 D(3,2,4,5) 143.687 -DE/DX = 0.0 ! ! D14 D(3,2,4,6) -35.9002 -DE/DX = 0.0 ! ! D15 D(8,2,4,5) -98.0881 -DE/DX = 0.0 ! ! D16 D(8,2,4,6) 82.3247 -DE/DX = 0.0 ! ! D17 D(2,4,6,7) -179.1083 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 1.3258 -DE/DX = 0.0 ! ! D19 D(1,9,10,11) -178.5037 -DE/DX = 0.0 ! ! D20 D(1,9,10,19) 2.0847 -DE/DX = 0.0 ! ! D21 D(14,9,10,11) 0.3427 -DE/DX = 0.0 ! ! D22 D(14,9,10,19) -179.0689 -DE/DX = 0.0 ! ! D23 D(1,9,14,13) 178.3063 -DE/DX = 0.0 ! ! D24 D(1,9,14,15) -1.3265 -DE/DX = 0.0 ! ! D25 D(10,9,14,13) -0.6068 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) 179.7604 -DE/DX = 0.0 ! ! D27 D(9,10,11,12) 0.0391 -DE/DX = 0.0 ! ! D28 D(9,10,11,18) -179.9216 -DE/DX = 0.0 ! ! D29 D(19,10,11,12) 179.4529 -DE/DX = 0.0 ! ! D30 D(19,10,11,18) -0.5078 -DE/DX = 0.0 ! ! D31 D(10,11,12,13) -0.1752 -DE/DX = 0.0 ! ! D32 D(10,11,12,17) 179.9248 -DE/DX = 0.0 ! ! D33 D(18,11,12,13) 179.7856 -DE/DX = 0.0 ! ! D34 D(18,11,12,17) -0.1143 -DE/DX = 0.0 ! ! D35 D(11,12,13,14) -0.087 -DE/DX = 0.0 ! ! D36 D(11,12,13,16) -179.9292 -DE/DX = 0.0 ! ! D37 D(17,12,13,14) 179.8128 -DE/DX = 0.0 ! ! D38 D(17,12,13,16) -0.0295 -DE/DX = 0.0 ! ! D39 D(12,13,14,9) 0.4769 -DE/DX = 0.0 ! ! D40 D(12,13,14,15) -179.8961 -DE/DX = 0.0 ! ! D41 D(16,13,14,9) -179.6814 -DE/DX = 0.0 ! ! D42 D(16,13,14,15) -0.0545 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161177 0.616762 0.112257 2 6 0 -0.214088 -0.285391 1.214976 3 1 0 0.549439 -0.963385 1.589010 4 6 0 -0.958095 0.441520 2.338043 5 8 0 -1.327673 1.586041 2.242788 6 8 0 -1.110672 -0.363989 3.388145 7 1 0 -1.600078 0.118899 4.083986 8 35 0 -1.532319 -1.391953 0.198676 9 6 0 1.270015 0.532074 -0.726812 10 6 0 2.267660 -0.490466 -0.612814 11 6 0 3.352866 -0.488573 -1.462241 12 6 0 3.476108 0.520554 -2.438881 13 6 0 2.512744 1.533221 -2.575375 14 6 0 1.417044 1.541199 -1.734860 15 1 0 0.658032 2.313263 -1.822548 16 1 0 2.629749 2.298026 -3.335656 17 1 0 4.336713 0.512346 -3.102117 18 1 0 4.112253 -1.259350 -1.384047 19 1 0 2.166896 -1.271338 0.133304 20 1 0 -0.533598 1.444091 -0.024224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473327 0.000000 3 H 2.197364 1.087452 0.000000 4 C 2.497519 1.530759 2.192594 0.000000 5 O 2.774047 2.408054 3.232731 1.206478 0.000000 6 O 3.648412 2.352170 2.520344 1.332231 2.271904 7 H 4.373158 3.211796 3.466507 1.888000 2.369962 8 Br 2.628751 1.998770 2.539767 2.875457 3.617834 9 C 1.393102 2.577083 2.849326 3.790252 4.083791 10 C 2.487761 3.089004 2.832660 4.470084 5.039123 11 C 3.726620 4.464520 4.170706 5.821651 6.319708 12 C 4.184057 5.255261 5.195322 6.518236 6.791877 13 C 3.686887 5.010960 5.237338 6.113935 6.161678 14 C 2.417360 3.833870 4.251328 4.841396 4.832925 15 H 2.620773 4.091473 4.731484 4.840021 4.582448 16 H 4.561645 5.955645 6.262334 6.964919 6.876565 17 H 5.270504 6.323248 6.207084 7.591795 7.861685 18 H 4.622741 5.140112 4.649764 6.515777 7.130426 19 H 2.754682 2.794851 2.197745 4.190505 4.982625 20 H 1.088951 2.151468 3.093774 2.601087 2.406252 6 7 8 9 10 6 O 0.000000 7 H 0.978209 0.000000 8 Br 3.377457 4.169281 0.000000 9 C 4.837714 5.617110 3.522994 0.000000 10 C 5.238015 6.114789 3.988864 1.433136 0.000000 11 C 6.592795 7.460651 5.238299 2.433279 1.378116 12 C 7.468280 8.275070 5.974841 2.792518 2.411852 13 C 7.231329 7.953785 5.710913 2.442100 2.829668 14 C 6.021982 6.707080 4.587013 1.433915 2.471882 15 H 6.119421 6.693387 4.755167 2.178943 3.451848 16 H 8.141657 8.814256 6.590164 3.431258 3.914163 17 H 8.518537 9.329542 6.997652 3.879059 3.388694 18 H 7.131230 8.026810 5.863770 3.423372 2.142080 19 H 4.707412 5.633005 3.701759 2.190089 1.084714 20 H 3.904668 4.446448 3.015009 2.139726 3.454851 11 12 13 14 15 11 C 0.000000 12 C 1.409734 0.000000 13 C 2.456119 1.404348 0.000000 14 C 2.818103 2.403561 1.380973 0.000000 15 H 3.904131 3.396354 2.148295 1.086218 0.000000 16 H 3.434780 2.163316 1.084733 2.146157 2.485437 17 H 2.158468 1.086550 2.155576 3.384139 4.291071 18 H 1.084841 2.164582 3.431639 3.902602 4.988737 19 H 2.136588 3.397211 3.914345 3.458710 4.353319 20 H 4.572493 4.770873 3.974483 2.596287 2.325813 16 17 18 19 20 16 H 0.000000 17 H 2.481314 0.000000 18 H 4.319899 2.478115 0.000000 19 H 4.998827 4.284574 2.467166 0.000000 20 H 4.658492 5.836223 5.544515 3.832889 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138022 0.592269 0.394640 2 6 0 1.026494 0.337948 -0.471335 3 1 0 0.835799 0.158344 -1.526763 4 6 0 2.158279 1.342217 -0.239534 5 8 0 2.146342 2.143130 0.662677 6 8 0 3.105404 1.192625 -1.164421 7 1 0 3.821303 1.834753 -0.985391 8 35 0 1.561914 -1.411903 0.332671 9 6 0 -1.481893 0.349156 0.119613 10 6 0 -1.945912 -0.192771 -1.123319 11 6 0 -3.295915 -0.375911 -1.331059 12 6 0 -4.213796 -0.028080 -0.319200 13 6 0 -3.787685 0.502177 0.909398 14 6 0 -2.437602 0.686274 1.134051 15 1 0 -2.084041 1.093248 2.077045 16 1 0 -4.513736 0.760931 1.672641 17 1 0 -5.275799 -0.175864 -0.494983 18 1 0 -3.656124 -0.786686 -2.268285 19 1 0 -1.237855 -0.468217 -1.897522 20 1 0 0.125806 1.034394 1.354189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1877098 0.3728020 0.3307446 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.08383 -62.04532 -56.56664 -56.56216 -56.56168 Alpha occ. eigenvalues -- -19.34909 -19.29736 -10.48561 -10.44603 -10.43664 Alpha occ. eigenvalues -- -10.40118 -10.39424 -10.39382 -10.39337 -10.37423 Alpha occ. eigenvalues -- -10.37221 -8.75602 -6.71121 -6.69704 -6.69533 Alpha occ. eigenvalues -- -2.82649 -2.82302 -2.82164 -2.81034 -2.81029 Alpha occ. eigenvalues -- -1.26203 -1.17639 -1.05886 -1.01902 -0.95671 Alpha occ. eigenvalues -- -0.93696 -0.89109 -0.85130 -0.79670 -0.78404 Alpha occ. eigenvalues -- -0.74015 -0.71045 -0.67622 -0.65237 -0.64286 Alpha occ. eigenvalues -- -0.62906 -0.62115 -0.60852 -0.60506 -0.58401 Alpha occ. eigenvalues -- -0.56936 -0.54777 -0.54287 -0.53739 -0.52369 Alpha occ. eigenvalues -- -0.47668 -0.47017 -0.45388 -0.44055 -0.43943 Alpha occ. eigenvalues -- -0.42844 Alpha virt. eigenvalues -- -0.30582 -0.20608 -0.18099 -0.15390 -0.11026 Alpha virt. eigenvalues -- -0.06416 -0.06043 -0.05130 -0.02484 -0.01817 Alpha virt. eigenvalues -- -0.00228 0.00758 0.02991 0.03874 0.04883 Alpha virt. eigenvalues -- 0.07321 0.09065 0.12476 0.12899 0.13275 Alpha virt. eigenvalues -- 0.14919 0.17602 0.21104 0.23732 0.26545 Alpha virt. eigenvalues -- 0.26908 0.28146 0.29672 0.31388 0.32150 Alpha virt. eigenvalues -- 0.32934 0.33749 0.34855 0.35730 0.36238 Alpha virt. eigenvalues -- 0.37498 0.38260 0.40552 0.41276 0.41936 Alpha virt. eigenvalues -- 0.43160 0.43381 0.44214 0.45213 0.45900 Alpha virt. eigenvalues -- 0.48677 0.49470 0.51307 0.53152 0.58691 Alpha virt. eigenvalues -- 0.59215 0.60408 0.61174 0.63920 0.65998 Alpha virt. eigenvalues -- 0.66579 0.67082 0.69594 0.70078 0.70589 Alpha virt. eigenvalues -- 0.73608 0.74723 0.75361 0.76755 0.77906 Alpha virt. eigenvalues -- 0.79808 0.82684 0.83820 0.84942 0.88218 Alpha virt. eigenvalues -- 0.90231 0.92696 0.94012 0.95965 0.97466 Alpha virt. eigenvalues -- 1.00658 1.04479 1.06259 1.09295 1.12884 Alpha virt. eigenvalues -- 1.15436 1.20084 1.24400 1.24667 1.25415 Alpha virt. eigenvalues -- 1.26755 1.28882 1.30610 1.31276 1.32305 Alpha virt. eigenvalues -- 1.36409 1.39962 1.45499 1.48162 1.54846 Alpha virt. eigenvalues -- 1.56931 1.60718 1.61359 1.62876 1.63781 Alpha virt. eigenvalues -- 1.67615 1.69520 1.71017 1.72898 1.74224 Alpha virt. eigenvalues -- 1.74964 1.77638 1.78075 1.80666 1.85031 Alpha virt. eigenvalues -- 1.87774 1.90415 1.91413 1.94427 1.97371 Alpha virt. eigenvalues -- 1.97791 1.99876 2.04722 2.08531 2.10952 Alpha virt. eigenvalues -- 2.13004 2.19576 2.25661 2.28602 2.29012 Alpha virt. eigenvalues -- 2.32432 2.36752 2.41334 2.44261 2.45028 Alpha virt. eigenvalues -- 2.51605 2.53417 2.56026 2.56601 2.62096 Alpha virt. eigenvalues -- 2.64705 2.73614 2.74857 2.83809 2.91280 Alpha virt. eigenvalues -- 3.01467 3.21046 3.72926 3.88874 3.91712 Alpha virt. eigenvalues -- 3.93522 3.96767 4.05597 4.13362 4.13798 Alpha virt. eigenvalues -- 4.23013 4.34722 4.52531 8.46446 73.10644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208993 0.262637 -0.038992 -0.021950 0.007849 0.003401 2 C 0.262637 5.509204 0.352483 0.229435 -0.101835 -0.102973 3 H -0.038992 0.352483 0.471585 -0.021260 0.001736 0.003931 4 C -0.021950 0.229435 -0.021260 4.314230 0.580022 0.320273 5 O 0.007849 -0.101835 0.001736 0.580022 7.973757 -0.074727 6 O 0.003401 -0.102973 0.003931 0.320273 -0.074727 8.157739 7 H -0.000300 0.009854 -0.000335 -0.008493 0.004811 0.231566 8 Br -0.014814 0.224827 -0.028847 -0.032456 0.000370 0.001024 9 C 0.426862 -0.029898 -0.001486 0.003937 0.001486 -0.000015 10 C -0.059509 -0.007633 0.002212 0.000231 0.000008 -0.000001 11 C 0.007237 0.000157 0.000048 -0.000003 0.000000 0.000000 12 C 0.000290 0.000010 -0.000001 0.000000 0.000000 0.000000 13 C 0.007138 -0.000238 0.000002 0.000001 0.000000 0.000000 14 C -0.032697 0.005470 0.000071 -0.000173 -0.000045 0.000000 15 H -0.005730 0.000215 0.000004 -0.000005 -0.000005 0.000000 16 H -0.000183 0.000002 0.000000 0.000000 0.000000 0.000000 17 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000186 0.000001 0.000003 0.000000 0.000000 0.000000 19 H -0.011304 0.004936 0.003622 0.000095 0.000002 -0.000004 20 H 0.344628 -0.048158 0.003286 -0.003212 0.016775 0.000351 7 8 9 10 11 12 1 C -0.000300 -0.014814 0.426862 -0.059509 0.007237 0.000290 2 C 0.009854 0.224827 -0.029898 -0.007633 0.000157 0.000010 3 H -0.000335 -0.028847 -0.001486 0.002212 0.000048 -0.000001 4 C -0.008493 -0.032456 0.003937 0.000231 -0.000003 0.000000 5 O 0.004811 0.000370 0.001486 0.000008 0.000000 0.000000 6 O 0.231566 0.001024 -0.000015 -0.000001 0.000000 0.000000 7 H 0.311056 -0.000536 0.000000 0.000000 0.000000 0.000000 8 Br -0.000536 34.774826 -0.009891 -0.000520 -0.000061 0.000013 9 C 0.000000 -0.009891 4.667775 0.477607 -0.017353 -0.028462 10 C 0.000000 -0.000520 0.477607 4.955887 0.540677 -0.034845 11 C 0.000000 -0.000061 -0.017353 0.540677 4.844187 0.511094 12 C 0.000000 0.000013 -0.028462 -0.034845 0.511094 4.842913 13 C 0.000000 0.000021 -0.021240 -0.036107 -0.028457 0.516986 14 C 0.000000 -0.001202 0.456414 -0.053835 -0.038609 -0.032066 15 H 0.000000 -0.000027 -0.045057 0.004019 0.000117 0.004120 16 H 0.000000 0.000000 0.002967 0.000500 0.003625 -0.034547 17 H 0.000000 0.000000 0.000446 0.004483 -0.035760 0.363810 18 H 0.000000 -0.000001 0.002998 -0.031964 0.366102 -0.034439 19 H 0.000000 0.000322 -0.040327 0.358917 -0.032480 0.004280 20 H -0.000022 0.002062 -0.023012 0.004342 -0.000114 0.000004 13 14 15 16 17 18 1 C 0.007138 -0.032697 -0.005730 -0.000183 -0.000001 -0.000186 2 C -0.000238 0.005470 0.000215 0.000002 0.000000 0.000001 3 H 0.000002 0.000071 0.000004 0.000000 0.000000 0.000003 4 C 0.000001 -0.000173 -0.000005 0.000000 0.000000 0.000000 5 O 0.000000 -0.000045 -0.000005 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 Br 0.000021 -0.001202 -0.000027 0.000000 0.000000 -0.000001 9 C -0.021240 0.456414 -0.045057 0.002967 0.000446 0.002998 10 C -0.036107 -0.053835 0.004019 0.000500 0.004483 -0.031964 11 C -0.028457 -0.038609 0.000117 0.003625 -0.035760 0.366102 12 C 0.516986 -0.032066 0.004120 -0.034547 0.363810 -0.034439 13 C 4.856951 0.523967 -0.032191 0.366066 -0.035489 0.003584 14 C 0.523967 4.962881 0.364130 -0.031120 0.004315 0.000562 15 H -0.032191 0.364130 0.497891 -0.004019 -0.000129 0.000012 16 H 0.366066 -0.031120 -0.004019 0.488614 -0.004112 -0.000114 17 H -0.035489 0.004315 -0.000129 -0.004112 0.487470 -0.004132 18 H 0.003584 0.000562 0.000012 -0.000114 -0.004132 0.491350 19 H 0.000061 0.004359 -0.000096 0.000012 -0.000133 -0.004172 20 H 0.000258 -0.006066 0.005285 -0.000010 0.000000 0.000002 19 20 1 C -0.011304 0.344628 2 C 0.004936 -0.048158 3 H 0.003622 0.003286 4 C 0.000095 -0.003212 5 O 0.000002 0.016775 6 O -0.000004 0.000351 7 H 0.000000 -0.000022 8 Br 0.000322 0.002062 9 C -0.040327 -0.023012 10 C 0.358917 0.004342 11 C -0.032480 -0.000114 12 C 0.004280 0.000004 13 C 0.000061 0.000258 14 C 0.004359 -0.006066 15 H -0.000096 0.005285 16 H 0.000012 -0.000010 17 H -0.000133 0.000000 18 H -0.004172 0.000002 19 H 0.516629 -0.000009 20 H -0.000009 0.442779 Mulliken charges: 1 1 C -0.083368 2 C -0.308495 3 H 0.251937 4 C 0.639326 5 O -0.410203 6 O -0.540565 7 H 0.452399 8 Br 0.084891 9 C 0.176250 10 C -0.124469 11 C -0.120406 12 C -0.079159 13 C -0.121312 14 C -0.126355 15 H 0.211465 16 H 0.212317 17 H 0.219231 18 H 0.210395 19 H 0.195290 20 H 0.260830 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.177462 2 C -0.056558 4 C 0.639326 5 O -0.410203 6 O -0.088166 8 Br 0.084891 9 C 0.176250 10 C 0.070820 11 C 0.089989 12 C 0.140073 13 C 0.091006 14 C 0.085110 Electronic spatial extent (au): = 3213.8576 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9039 Y= 1.0106 Z= -1.4972 Tot= 6.1741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8433 YY= -75.8144 ZZ= -68.7467 XY= 2.6180 XZ= -3.3290 YZ= -0.1998 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 30.2915 YY= -18.6796 ZZ= -11.6119 XY= 2.6180 XZ= -3.3290 YZ= -0.1998 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.5857 YYY= -41.0489 ZZZ= 6.2208 XYY= 39.2175 XXY= 14.2314 XXZ= -13.7211 XZZ= -1.1271 YZZ= -9.9538 YYZ= -2.5968 XYZ= -27.0247 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1797.4480 YYYY= -587.2485 ZZZZ= -355.0768 XXXY= 93.7095 XXXZ= -38.3074 YYYX= -37.6436 YYYZ= -44.2858 ZZZX= 10.5701 ZZZY= 6.2224 XXYY= -519.2989 XXZZ= -467.0676 YYZZ= -157.1003 XXYZ= -10.1652 YYXZ= -26.5510 ZZXY= -12.4364 N-N= 9.279611133210D+02 E-N=-9.129722730234D+03 KE= 3.049277528600D+03 B after Tr= 0.513741 -0.509576 0.264681 Rot= 0.974568 0.148246 0.005782 -0.167950 Ang= 25.90 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 C,2,B3,1,A2,3,D1,0 O,4,B4,2,A3,1,D2,0 O,4,B5,2,A4,1,D3,0 H,6,B6,4,A5,2,D4,0 Br,1,B7,2,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 C,9,B9,1,A8,2,D7,0 C,10,B10,9,A9,1,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 H,14,B14,13,A13,12,D12,0 H,13,B15,12,A14,11,D13,0 H,12,B16,11,A15,10,D14,0 H,11,B17,10,A16,9,D15,0 H,10,B18,9,A17,1,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.47332696 B2=1.08745166 B3=1.53075949 B4=1.2064778 B5=1.33223102 B6=0.97820885 B7=2.62875107 B8=1.39310188 B9=1.43313617 B10=1.37811635 B11=1.40973426 B12=1.40434834 B13=1.38097328 B14=1.08621842 B15=1.08473276 B16=1.08654984 B17=1.08484136 B18=1.08471393 B19=1.08895052 A1=117.41064963 A2=112.46623235 A3=122.78206816 A4=110.29415487 A5=108.63421528 A6=48.95983325 A7=128.04687234 A8=123.335861 A9=119.87836376 A10=119.79075293 A11=121.57020311 A12=119.29389879 A13=120.62328211 A14=120.16850296 A15=119.12478701 A16=120.3854302 A17=120.2442133 A18=113.36023686 D1=133.13592951 D2=8.26709343 D3=-171.3200674 D4=-179.10834518 D5=113.48891346 D6=15.60669776 D7=-1.11570038 D8=-178.50367519 D9=0.03907117 D10=-0.17523583 D11=-0.08699248 D12=-179.89612616 D13=-179.92923456 D14=179.92480578 D15=-179.92157874 D16=2.08473351 D17=-163.70424818 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C9H8Br1O2(1+)\BESSELMAN\01-A ug-2018\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H8O2Br(+1)\ \1,1\C,0.1800292493,0.7152146028,0.1322875846\C,-0.195235268,-0.186938 0485,1.235006706\H,0.5682918255,-0.8649326687,1.6090398496\C,-0.939242 3758,0.5399731979,2.358073074\O,-1.3088202586,1.684493767,2.2628179632 \O,-1.0918197643,-0.2655359235,3.4081752987\H,-1.5812250687,0.21735204 73,4.1040159523\Br,-1.5134664362,-1.2935005227,0.2187058431\C,1.288868 0744,0.6305270474,-0.7067817396\C,2.2865123731,-0.3920136795,-0.592783 5683\C,3.3717191691,-0.3901200024,-1.442211194\C,3.4949605182,0.619007 1018,-2.4188507083\C,2.5315963154,1.6316734123,-2.5553447723\C,1.43589 66084,1.63965214,-1.7148296428\H,0.6768847537,2.4117158252,-1.80251727 66\H,2.648601883,2.3964791558,-3.3156256665\H,4.3555659184,0.610799178 9,-3.0820863539\H,4.1311061072,-1.1608974372,-1.3640165603\H,2.1857490 533,-1.17288475,0.1533340047\H,-0.5147454868,1.5425440575,-0.004194153 9\\Version=EM64L-G09RevD.01\State=1-A\HF=-3069.6514097\RMSD=9.101e-09\ RMSF=9.557e-06\Dipole=2.1824976,0.4629206,-0.9605999\Quadrupole=5.1432 866,-11.2093695,6.0660829,2.9441979,-15.8941265,-6.441579\PG=C01 [X(C9 H8Br1O2)]\\@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 2 hours 17 minutes 37.9 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 1 10:08:58 2018. 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-13362/285509/Gau-24394.chk" ------------ C9H8O2Br(+1) ------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1611765244,0.616761788,0.1122572793 C,0,-0.2140879929,-0.2853908633,1.2149764008 H,0,0.5494391006,-0.9633854835,1.5890095444 C,0,-0.9580951006,0.4415203831,2.3380427688 O,0,-1.3276729834,1.5860409522,2.242787658 O,0,-1.1106724891,-0.3639887383,3.3881449935 H,0,-1.6000777935,0.1188992324,4.0839856471 Br,0,-1.532319161,-1.3919533375,0.1986755379 C,0,1.2700153496,0.5320742325,-0.7268120448 C,0,2.2676596482,-0.4904664943,-0.6128138736 C,0,3.3528664443,-0.4885728172,-1.4622414992 C,0,3.4761077934,0.520554287,-2.4388810135 C,0,2.5127435905,1.5332205975,-2.5753750776 C,0,1.4170438836,1.5411993252,-1.734859948 H,0,0.6580320289,2.3132630104,-1.8225475819 H,0,2.6297491582,2.298026341,-3.3356559717 H,0,4.3367131936,0.5123463641,-3.1021166591 H,0,4.1122533823,-1.2593502521,-1.3840468656 H,0,2.1668963285,-1.2713375649,0.1333036995 H,0,-0.5335982117,1.4440912426,-0.0242244592 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4733 calculate D2E/DX2 analytically ! ! R2 R(1,8) 2.6288 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3931 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.089 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.5308 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.9988 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.2065 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.3322 calculate D2E/DX2 analytically ! ! R10 R(6,7) 0.9782 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4331 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4339 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3781 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0847 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4097 calculate D2E/DX2 analytically ! ! R16 R(11,18) 1.0848 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4043 calculate D2E/DX2 analytically ! ! R18 R(12,17) 1.0865 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.381 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.0847 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0862 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 128.0469 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 113.3602 calculate D2E/DX2 analytically ! ! A3 A(8,1,9) 119.0856 calculate D2E/DX2 analytically ! ! A4 A(8,1,20) 99.9997 calculate D2E/DX2 analytically ! ! A5 A(9,1,20) 118.5895 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 117.4106 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 112.4662 calculate D2E/DX2 analytically ! ! A8 A(3,2,4) 112.6425 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 107.0249 calculate D2E/DX2 analytically ! ! A10 A(4,2,8) 108.3842 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 122.7821 calculate D2E/DX2 analytically ! ! A12 A(2,4,6) 110.2942 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 126.9223 calculate D2E/DX2 analytically ! ! A14 A(4,6,7) 108.6342 calculate D2E/DX2 analytically ! ! A15 A(1,9,10) 123.3359 calculate D2E/DX2 analytically ! ! A16 A(1,9,14) 117.5326 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 119.122 calculate D2E/DX2 analytically ! ! A18 A(9,10,11) 119.8784 calculate D2E/DX2 analytically ! ! A19 A(9,10,19) 120.2442 calculate D2E/DX2 analytically ! ! A20 A(11,10,19) 119.8748 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 119.7908 calculate D2E/DX2 analytically ! ! A22 A(10,11,18) 120.3854 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 119.8238 calculate D2E/DX2 analytically ! ! A24 A(11,12,13) 121.5702 calculate D2E/DX2 analytically ! ! A25 A(11,12,17) 119.1248 calculate D2E/DX2 analytically ! ! A26 A(13,12,17) 119.3049 calculate D2E/DX2 analytically ! ! A27 A(12,13,14) 119.2939 calculate D2E/DX2 analytically ! ! A28 A(12,13,16) 120.1685 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 120.5374 calculate D2E/DX2 analytically ! ! A30 A(9,14,13) 120.3423 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 119.0334 calculate D2E/DX2 analytically ! ! A32 A(13,14,15) 120.6233 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 15.6067 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,4) 148.7426 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -163.7042 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,4) -30.5683 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) -1.1157 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,14) -179.9792 calculate D2E/DX2 analytically ! ! D7 D(8,1,9,10) -59.8683 calculate D2E/DX2 analytically ! ! D8 D(8,1,9,14) 121.2682 calculate D2E/DX2 analytically ! ! D9 D(20,1,9,10) 178.1639 calculate D2E/DX2 analytically ! ! D10 D(20,1,9,14) -0.6996 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,5) 8.2671 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,6) -171.3201 calculate D2E/DX2 analytically ! ! D13 D(3,2,4,5) 143.687 calculate D2E/DX2 analytically ! ! D14 D(3,2,4,6) -35.9002 calculate D2E/DX2 analytically ! ! D15 D(8,2,4,5) -98.0881 calculate D2E/DX2 analytically ! ! D16 D(8,2,4,6) 82.3247 calculate D2E/DX2 analytically ! ! D17 D(2,4,6,7) -179.1083 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 1.3258 calculate D2E/DX2 analytically ! ! D19 D(1,9,10,11) -178.5037 calculate D2E/DX2 analytically ! ! D20 D(1,9,10,19) 2.0847 calculate D2E/DX2 analytically ! ! D21 D(14,9,10,11) 0.3427 calculate D2E/DX2 analytically ! ! D22 D(14,9,10,19) -179.0689 calculate D2E/DX2 analytically ! ! D23 D(1,9,14,13) 178.3063 calculate D2E/DX2 analytically ! ! D24 D(1,9,14,15) -1.3265 calculate D2E/DX2 analytically ! ! D25 D(10,9,14,13) -0.6068 calculate D2E/DX2 analytically ! ! D26 D(10,9,14,15) 179.7604 calculate D2E/DX2 analytically ! ! D27 D(9,10,11,12) 0.0391 calculate D2E/DX2 analytically ! ! D28 D(9,10,11,18) -179.9216 calculate D2E/DX2 analytically ! ! D29 D(19,10,11,12) 179.4529 calculate D2E/DX2 analytically ! ! D30 D(19,10,11,18) -0.5078 calculate D2E/DX2 analytically ! ! D31 D(10,11,12,13) -0.1752 calculate D2E/DX2 analytically ! ! D32 D(10,11,12,17) 179.9248 calculate D2E/DX2 analytically ! ! D33 D(18,11,12,13) 179.7856 calculate D2E/DX2 analytically ! ! D34 D(18,11,12,17) -0.1143 calculate D2E/DX2 analytically ! ! D35 D(11,12,13,14) -0.087 calculate D2E/DX2 analytically ! ! D36 D(11,12,13,16) -179.9292 calculate D2E/DX2 analytically ! ! D37 D(17,12,13,14) 179.8128 calculate D2E/DX2 analytically ! ! D38 D(17,12,13,16) -0.0295 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,9) 0.4769 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,15) -179.8961 calculate D2E/DX2 analytically ! ! D41 D(16,13,14,9) -179.6814 calculate D2E/DX2 analytically ! ! D42 D(16,13,14,15) -0.0545 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 0.161177 0.616762 0.112257 2 6 0 -0.214088 -0.285391 1.214976 3 1 0 0.549439 -0.963385 1.589010 4 6 0 -0.958095 0.441520 2.338043 5 8 0 -1.327673 1.586041 2.242788 6 8 0 -1.110672 -0.363989 3.388145 7 1 0 -1.600078 0.118899 4.083986 8 35 0 -1.532319 -1.391953 0.198676 9 6 0 1.270015 0.532074 -0.726812 10 6 0 2.267660 -0.490466 -0.612814 11 6 0 3.352866 -0.488573 -1.462241 12 6 0 3.476108 0.520554 -2.438881 13 6 0 2.512744 1.533221 -2.575375 14 6 0 1.417044 1.541199 -1.734860 15 1 0 0.658032 2.313263 -1.822548 16 1 0 2.629749 2.298026 -3.335656 17 1 0 4.336713 0.512346 -3.102117 18 1 0 4.112253 -1.259350 -1.384047 19 1 0 2.166896 -1.271338 0.133304 20 1 0 -0.533598 1.444091 -0.024224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473327 0.000000 3 H 2.197364 1.087452 0.000000 4 C 2.497519 1.530759 2.192594 0.000000 5 O 2.774047 2.408054 3.232731 1.206478 0.000000 6 O 3.648412 2.352170 2.520344 1.332231 2.271904 7 H 4.373158 3.211796 3.466507 1.888000 2.369962 8 Br 2.628751 1.998770 2.539767 2.875457 3.617834 9 C 1.393102 2.577083 2.849326 3.790252 4.083791 10 C 2.487761 3.089004 2.832660 4.470084 5.039123 11 C 3.726620 4.464520 4.170706 5.821651 6.319708 12 C 4.184057 5.255261 5.195322 6.518236 6.791877 13 C 3.686887 5.010960 5.237338 6.113935 6.161678 14 C 2.417360 3.833870 4.251328 4.841396 4.832925 15 H 2.620773 4.091473 4.731484 4.840021 4.582448 16 H 4.561645 5.955645 6.262334 6.964919 6.876565 17 H 5.270504 6.323248 6.207084 7.591795 7.861685 18 H 4.622741 5.140112 4.649764 6.515777 7.130426 19 H 2.754682 2.794851 2.197745 4.190505 4.982625 20 H 1.088951 2.151468 3.093774 2.601087 2.406252 6 7 8 9 10 6 O 0.000000 7 H 0.978209 0.000000 8 Br 3.377457 4.169281 0.000000 9 C 4.837714 5.617110 3.522994 0.000000 10 C 5.238015 6.114789 3.988864 1.433136 0.000000 11 C 6.592795 7.460651 5.238299 2.433279 1.378116 12 C 7.468280 8.275070 5.974841 2.792518 2.411852 13 C 7.231329 7.953785 5.710913 2.442100 2.829668 14 C 6.021982 6.707080 4.587013 1.433915 2.471882 15 H 6.119421 6.693387 4.755167 2.178943 3.451848 16 H 8.141657 8.814256 6.590164 3.431258 3.914163 17 H 8.518537 9.329542 6.997652 3.879059 3.388694 18 H 7.131230 8.026810 5.863770 3.423372 2.142080 19 H 4.707412 5.633005 3.701759 2.190089 1.084714 20 H 3.904668 4.446448 3.015009 2.139726 3.454851 11 12 13 14 15 11 C 0.000000 12 C 1.409734 0.000000 13 C 2.456119 1.404348 0.000000 14 C 2.818103 2.403561 1.380973 0.000000 15 H 3.904131 3.396354 2.148295 1.086218 0.000000 16 H 3.434780 2.163316 1.084733 2.146157 2.485437 17 H 2.158468 1.086550 2.155576 3.384139 4.291071 18 H 1.084841 2.164582 3.431639 3.902602 4.988737 19 H 2.136588 3.397211 3.914345 3.458710 4.353319 20 H 4.572493 4.770873 3.974483 2.596287 2.325813 16 17 18 19 20 16 H 0.000000 17 H 2.481314 0.000000 18 H 4.319899 2.478115 0.000000 19 H 4.998827 4.284574 2.467166 0.000000 20 H 4.658492 5.836223 5.544515 3.832889 0.000000 Stoichiometry C9H8BrO2(1+) Framework group C1[X(C9H8BrO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138022 0.592269 0.394640 2 6 0 1.026494 0.337948 -0.471335 3 1 0 0.835799 0.158344 -1.526763 4 6 0 2.158279 1.342217 -0.239534 5 8 0 2.146342 2.143130 0.662677 6 8 0 3.105404 1.192625 -1.164421 7 1 0 3.821303 1.834753 -0.985391 8 35 0 1.561914 -1.411903 0.332671 9 6 0 -1.481893 0.349156 0.119613 10 6 0 -1.945912 -0.192771 -1.123319 11 6 0 -3.295915 -0.375911 -1.331059 12 6 0 -4.213796 -0.028080 -0.319200 13 6 0 -3.787685 0.502177 0.909398 14 6 0 -2.437602 0.686274 1.134051 15 1 0 -2.084041 1.093248 2.077045 16 1 0 -4.513736 0.760931 1.672641 17 1 0 -5.275799 -0.175864 -0.494983 18 1 0 -3.656124 -0.786686 -2.268285 19 1 0 -1.237855 -0.468217 -1.897522 20 1 0 0.125806 1.034394 1.354189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1877098 0.3728020 0.3307446 Standard basis: 6-31G(d) (6D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 211 symmetry adapted basis functions of A symmetry. 211 basis functions, 423 primitive gaussians, 211 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 927.9611133210 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 211 RedAO= T EigKep= 4.92D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Initial guess from the checkpoint file: "/scratch/webmo-13362/285509/Gau-24394.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -3069.65140971 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 211 NBasis= 211 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 211 NOA= 56 NOB= 56 NVA= 155 NVB= 155 **** Warning!!: The largest alpha MO coefficient is 0.19715002D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 7 passes. Estimated number of processors is: 10 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.38D-14 1.59D-09 XBig12= 4.11D+02 1.58D+01. AX will form 63 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 61 vectors produced by pass 1 Test12= 1.38D-14 1.59D-09 XBig12= 4.65D+01 1.06D+00. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 60 vectors produced by pass 2 Test12= 1.38D-14 1.59D-09 XBig12= 6.79D-01 1.27D-01. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 60 vectors produced by pass 3 Test12= 1.38D-14 1.59D-09 XBig12= 4.28D-03 9.41D-03. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 60 vectors produced by pass 4 Test12= 1.38D-14 1.59D-09 XBig12= 7.12D-06 3.71D-04. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 49 vectors produced by pass 5 Test12= 1.38D-14 1.59D-09 XBig12= 7.40D-09 8.59D-06. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 8 vectors produced by pass 6 Test12= 1.38D-14 1.59D-09 XBig12= 6.35D-12 2.76D-07. 3 vectors produced by pass 7 Test12= 1.38D-14 1.59D-09 XBig12= 5.80D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 364 with 63 vectors. Isotropic polarizability for W= 0.000000 126.19 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.08383 -62.04532 -56.56665 -56.56216 -56.56168 Alpha occ. eigenvalues -- -19.34909 -19.29736 -10.48561 -10.44603 -10.43664 Alpha occ. eigenvalues -- -10.40118 -10.39424 -10.39382 -10.39337 -10.37423 Alpha occ. eigenvalues -- -10.37221 -8.75602 -6.71121 -6.69704 -6.69533 Alpha occ. eigenvalues -- -2.82649 -2.82302 -2.82164 -2.81034 -2.81029 Alpha occ. eigenvalues -- -1.26203 -1.17639 -1.05886 -1.01902 -0.95671 Alpha occ. eigenvalues -- -0.93696 -0.89109 -0.85130 -0.79670 -0.78404 Alpha occ. eigenvalues -- -0.74015 -0.71045 -0.67622 -0.65237 -0.64286 Alpha occ. eigenvalues -- -0.62906 -0.62115 -0.60852 -0.60506 -0.58401 Alpha occ. eigenvalues -- -0.56936 -0.54777 -0.54287 -0.53739 -0.52369 Alpha occ. eigenvalues -- -0.47668 -0.47017 -0.45388 -0.44055 -0.43943 Alpha occ. eigenvalues -- -0.42844 Alpha virt. eigenvalues -- -0.30582 -0.20608 -0.18099 -0.15390 -0.11026 Alpha virt. eigenvalues -- -0.06416 -0.06043 -0.05130 -0.02484 -0.01817 Alpha virt. eigenvalues -- -0.00228 0.00758 0.02991 0.03874 0.04883 Alpha virt. eigenvalues -- 0.07321 0.09065 0.12476 0.12899 0.13275 Alpha virt. eigenvalues -- 0.14919 0.17602 0.21104 0.23732 0.26545 Alpha virt. eigenvalues -- 0.26908 0.28146 0.29672 0.31388 0.32150 Alpha virt. eigenvalues -- 0.32934 0.33749 0.34854 0.35730 0.36238 Alpha virt. eigenvalues -- 0.37498 0.38260 0.40552 0.41276 0.41936 Alpha virt. eigenvalues -- 0.43160 0.43381 0.44214 0.45213 0.45900 Alpha virt. eigenvalues -- 0.48677 0.49470 0.51307 0.53152 0.58691 Alpha virt. eigenvalues -- 0.59215 0.60408 0.61174 0.63920 0.65998 Alpha virt. eigenvalues -- 0.66579 0.67082 0.69594 0.70078 0.70589 Alpha virt. eigenvalues -- 0.73608 0.74723 0.75361 0.76755 0.77906 Alpha virt. eigenvalues -- 0.79808 0.82684 0.83820 0.84942 0.88218 Alpha virt. eigenvalues -- 0.90231 0.92696 0.94012 0.95965 0.97466 Alpha virt. eigenvalues -- 1.00658 1.04479 1.06259 1.09295 1.12884 Alpha virt. eigenvalues -- 1.15436 1.20084 1.24400 1.24667 1.25415 Alpha virt. eigenvalues -- 1.26755 1.28882 1.30610 1.31276 1.32305 Alpha virt. eigenvalues -- 1.36409 1.39962 1.45499 1.48162 1.54846 Alpha virt. eigenvalues -- 1.56931 1.60718 1.61359 1.62876 1.63781 Alpha virt. eigenvalues -- 1.67615 1.69520 1.71017 1.72898 1.74224 Alpha virt. eigenvalues -- 1.74964 1.77638 1.78076 1.80666 1.85031 Alpha virt. eigenvalues -- 1.87774 1.90415 1.91413 1.94427 1.97371 Alpha virt. eigenvalues -- 1.97791 1.99876 2.04722 2.08531 2.10952 Alpha virt. eigenvalues -- 2.13004 2.19576 2.25661 2.28602 2.29012 Alpha virt. eigenvalues -- 2.32432 2.36752 2.41334 2.44261 2.45028 Alpha virt. eigenvalues -- 2.51605 2.53417 2.56026 2.56601 2.62096 Alpha virt. eigenvalues -- 2.64705 2.73614 2.74857 2.83809 2.91280 Alpha virt. eigenvalues -- 3.01467 3.21046 3.72926 3.88875 3.91712 Alpha virt. eigenvalues -- 3.93522 3.96767 4.05597 4.13362 4.13798 Alpha virt. eigenvalues -- 4.23013 4.34722 4.52531 8.46446 73.10644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208993 0.262636 -0.038992 -0.021950 0.007849 0.003401 2 C 0.262636 5.509205 0.352483 0.229435 -0.101835 -0.102973 3 H -0.038992 0.352483 0.471585 -0.021260 0.001736 0.003931 4 C -0.021950 0.229435 -0.021260 4.314231 0.580022 0.320273 5 O 0.007849 -0.101835 0.001736 0.580022 7.973757 -0.074727 6 O 0.003401 -0.102973 0.003931 0.320273 -0.074727 8.157738 7 H -0.000300 0.009854 -0.000335 -0.008493 0.004811 0.231566 8 Br -0.014814 0.224827 -0.028847 -0.032456 0.000370 0.001024 9 C 0.426862 -0.029898 -0.001486 0.003937 0.001486 -0.000015 10 C -0.059509 -0.007633 0.002212 0.000231 0.000008 -0.000001 11 C 0.007237 0.000157 0.000048 -0.000003 0.000000 0.000000 12 C 0.000290 0.000010 -0.000001 0.000000 0.000000 0.000000 13 C 0.007138 -0.000238 0.000002 0.000001 0.000000 0.000000 14 C -0.032697 0.005470 0.000071 -0.000173 -0.000045 0.000000 15 H -0.005730 0.000215 0.000004 -0.000005 -0.000005 0.000000 16 H -0.000183 0.000002 0.000000 0.000000 0.000000 0.000000 17 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000186 0.000001 0.000003 0.000000 0.000000 0.000000 19 H -0.011304 0.004936 0.003622 0.000095 0.000002 -0.000004 20 H 0.344628 -0.048158 0.003286 -0.003212 0.016775 0.000351 7 8 9 10 11 12 1 C -0.000300 -0.014814 0.426862 -0.059509 0.007237 0.000290 2 C 0.009854 0.224827 -0.029898 -0.007633 0.000157 0.000010 3 H -0.000335 -0.028847 -0.001486 0.002212 0.000048 -0.000001 4 C -0.008493 -0.032456 0.003937 0.000231 -0.000003 0.000000 5 O 0.004811 0.000370 0.001486 0.000008 0.000000 0.000000 6 O 0.231566 0.001024 -0.000015 -0.000001 0.000000 0.000000 7 H 0.311056 -0.000536 0.000000 0.000000 0.000000 0.000000 8 Br -0.000536 34.774826 -0.009891 -0.000520 -0.000061 0.000013 9 C 0.000000 -0.009891 4.667774 0.477607 -0.017353 -0.028462 10 C 0.000000 -0.000520 0.477607 4.955886 0.540677 -0.034845 11 C 0.000000 -0.000061 -0.017353 0.540677 4.844188 0.511094 12 C 0.000000 0.000013 -0.028462 -0.034845 0.511094 4.842913 13 C 0.000000 0.000021 -0.021240 -0.036107 -0.028457 0.516986 14 C 0.000000 -0.001202 0.456414 -0.053835 -0.038609 -0.032066 15 H 0.000000 -0.000027 -0.045057 0.004019 0.000117 0.004120 16 H 0.000000 0.000000 0.002967 0.000500 0.003625 -0.034547 17 H 0.000000 0.000000 0.000446 0.004483 -0.035760 0.363810 18 H 0.000000 -0.000001 0.002998 -0.031964 0.366102 -0.034439 19 H 0.000000 0.000322 -0.040327 0.358917 -0.032481 0.004280 20 H -0.000022 0.002062 -0.023012 0.004342 -0.000114 0.000004 13 14 15 16 17 18 1 C 0.007138 -0.032697 -0.005730 -0.000183 -0.000001 -0.000186 2 C -0.000238 0.005470 0.000215 0.000002 0.000000 0.000001 3 H 0.000002 0.000071 0.000004 0.000000 0.000000 0.000003 4 C 0.000001 -0.000173 -0.000005 0.000000 0.000000 0.000000 5 O 0.000000 -0.000045 -0.000005 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 Br 0.000021 -0.001202 -0.000027 0.000000 0.000000 -0.000001 9 C -0.021240 0.456414 -0.045057 0.002967 0.000446 0.002998 10 C -0.036107 -0.053835 0.004019 0.000500 0.004483 -0.031964 11 C -0.028457 -0.038609 0.000117 0.003625 -0.035760 0.366102 12 C 0.516986 -0.032066 0.004120 -0.034547 0.363810 -0.034439 13 C 4.856952 0.523967 -0.032191 0.366066 -0.035489 0.003584 14 C 0.523967 4.962880 0.364130 -0.031120 0.004315 0.000562 15 H -0.032191 0.364130 0.497892 -0.004019 -0.000129 0.000012 16 H 0.366066 -0.031120 -0.004019 0.488615 -0.004112 -0.000114 17 H -0.035489 0.004315 -0.000129 -0.004112 0.487470 -0.004132 18 H 0.003584 0.000562 0.000012 -0.000114 -0.004132 0.491350 19 H 0.000061 0.004359 -0.000096 0.000012 -0.000133 -0.004172 20 H 0.000258 -0.006066 0.005285 -0.000010 0.000000 0.000002 19 20 1 C -0.011304 0.344628 2 C 0.004936 -0.048158 3 H 0.003622 0.003286 4 C 0.000095 -0.003212 5 O 0.000002 0.016775 6 O -0.000004 0.000351 7 H 0.000000 -0.000022 8 Br 0.000322 0.002062 9 C -0.040327 -0.023012 10 C 0.358917 0.004342 11 C -0.032481 -0.000114 12 C 0.004280 0.000004 13 C 0.000061 0.000258 14 C 0.004359 -0.006066 15 H -0.000096 0.005285 16 H 0.000012 -0.000010 17 H -0.000133 0.000000 18 H -0.004172 0.000002 19 H 0.516629 -0.000009 20 H -0.000009 0.442779 Mulliken charges: 1 1 C -0.083368 2 C -0.308496 3 H 0.251937 4 C 0.639326 5 O -0.410203 6 O -0.540564 7 H 0.452399 8 Br 0.084891 9 C 0.176251 10 C -0.124468 11 C -0.120407 12 C -0.079159 13 C -0.121312 14 C -0.126354 15 H 0.211465 16 H 0.212317 17 H 0.219231 18 H 0.210395 19 H 0.195289 20 H 0.260830 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.177462 2 C -0.056559 4 C 0.639326 5 O -0.410203 6 O -0.088165 8 Br 0.084891 9 C 0.176251 10 C 0.070821 11 C 0.089988 12 C 0.140072 13 C 0.091005 14 C 0.085111 APT charges: 1 1 C 0.812361 2 C 0.036729 3 H 0.033424 4 C 1.144449 5 O -0.659540 6 O -0.718025 7 H 0.352973 8 Br -0.233268 9 C -0.591828 10 C 0.199957 11 C -0.261190 12 C 0.315990 13 C -0.242974 14 C 0.294950 15 H 0.078341 16 H 0.083875 17 H 0.089075 18 H 0.081048 19 H 0.069668 20 H 0.113985 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.926346 2 C 0.070152 4 C 1.144449 5 O -0.659540 6 O -0.365051 8 Br -0.233268 9 C -0.591828 10 C 0.269625 11 C -0.180143 12 C 0.405065 13 C -0.159100 14 C 0.373292 Electronic spatial extent (au): = 3213.8576 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9039 Y= 1.0106 Z= -1.4972 Tot= 6.1741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8433 YY= -75.8144 ZZ= -68.7467 XY= 2.6180 XZ= -3.3290 YZ= -0.1998 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 30.2915 YY= -18.6796 ZZ= -11.6119 XY= 2.6180 XZ= -3.3290 YZ= -0.1998 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.5854 YYY= -41.0489 ZZZ= 6.2208 XYY= 39.2176 XXY= 14.2314 XXZ= -13.7211 XZZ= -1.1271 YZZ= -9.9538 YYZ= -2.5968 XYZ= -27.0247 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1797.4495 YYYY= -587.2485 ZZZZ= -355.0769 XXXY= 93.7095 XXXZ= -38.3076 YYYX= -37.6436 YYYZ= -44.2858 ZZZX= 10.5701 ZZZY= 6.2224 XXYY= -519.2990 XXZZ= -467.0677 YYZZ= -157.1003 XXYZ= -10.1652 YYXZ= -26.5510 ZZXY= -12.4364 N-N= 9.279611133210D+02 E-N=-9.129722727486D+03 KE= 3.049277527057D+03 Exact polarizability: 199.885 -5.683 82.724 1.932 14.256 95.954 Approx polarizability: 330.717 -20.916 146.420 11.617 31.136 173.030 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 4 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -6.0822 -0.0119 -0.0087 0.0083 8.0316 8.0904 Low frequencies --- 41.5173 42.1374 56.0704 Diagonal vibrational polarizability: 101.5179429 27.8638211 28.1007996 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 -- 41.4894 42.1313 56.0531 Red. masses -- 7.0806 8.6015 5.4298 Frc consts -- 0.0072 0.0090 0.0101 IR Inten -- 0.3802 2.1516 1.9933 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.02 0.11 -0.01 0.03 0.07 -0.05 2 6 0.02 0.08 -0.01 0.02 0.09 -0.01 0.03 0.04 -0.04 3 1 0.04 0.12 -0.02 0.02 0.15 -0.02 0.04 0.00 -0.04 4 6 0.09 -0.01 0.06 0.06 0.03 0.05 0.08 -0.02 -0.05 5 8 0.25 -0.20 0.23 -0.10 0.23 -0.12 0.15 -0.04 -0.04 6 8 -0.04 0.15 -0.10 0.28 -0.26 0.33 0.05 -0.06 -0.08 7 1 0.02 0.07 -0.05 0.29 -0.27 0.36 0.09 -0.10 -0.09 8 35 -0.10 0.03 -0.03 -0.08 0.02 -0.10 -0.10 0.04 0.06 9 6 0.02 0.05 -0.01 0.02 0.06 0.01 0.03 0.06 -0.05 10 6 0.06 -0.16 0.07 0.03 -0.06 0.05 0.02 0.20 -0.11 11 6 0.07 -0.27 0.09 0.04 -0.16 0.09 0.03 0.11 -0.07 12 6 0.05 -0.15 0.03 0.04 -0.15 0.09 0.04 -0.16 0.03 13 6 0.01 0.07 -0.05 0.03 -0.03 0.04 0.05 -0.29 0.09 14 6 0.00 0.16 -0.07 0.02 0.07 0.00 0.04 -0.16 0.04 15 1 -0.02 0.31 -0.13 0.01 0.16 -0.03 0.05 -0.25 0.08 16 1 0.00 0.16 -0.10 0.02 -0.02 0.03 0.06 -0.48 0.17 17 1 0.06 -0.23 0.05 0.04 -0.23 0.12 0.05 -0.25 0.07 18 1 0.10 -0.44 0.15 0.05 -0.26 0.13 0.02 0.22 -0.12 19 1 0.08 -0.26 0.12 0.04 -0.07 0.06 0.01 0.40 -0.19 20 1 0.01 0.20 -0.06 0.01 0.15 -0.03 0.03 0.04 -0.03 4 5 6 A A A Frequencies -- 114.4341 128.5707 140.9951 Red. masses -- 5.4817 7.9923 6.0071 Frc consts -- 0.0423 0.0778 0.0704 IR Inten -- 0.5115 17.5356 7.9936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.24 0.13 -0.10 -0.09 0.00 -0.11 -0.03 2 6 0.04 -0.05 -0.14 0.13 -0.04 -0.09 -0.01 0.07 -0.09 3 1 0.15 -0.10 -0.15 0.18 -0.06 -0.09 -0.01 0.08 -0.09 4 6 0.01 -0.05 0.03 0.00 0.11 -0.04 0.05 -0.01 -0.02 5 8 -0.07 -0.15 0.11 -0.21 0.12 -0.05 0.11 -0.07 0.03 6 8 0.11 0.04 0.12 0.07 0.33 0.00 0.08 -0.10 0.03 7 1 0.10 0.01 0.26 -0.09 0.49 0.03 0.16 -0.20 0.09 8 35 0.06 0.03 0.03 -0.13 -0.07 0.04 -0.03 0.12 0.00 9 6 -0.04 0.04 -0.19 0.13 -0.12 -0.05 0.00 -0.28 0.05 10 6 -0.18 0.02 -0.14 0.06 -0.10 -0.03 -0.04 -0.24 0.05 11 6 -0.21 -0.01 0.04 0.04 0.01 0.02 -0.07 0.02 -0.01 12 6 -0.10 -0.03 0.16 0.10 0.10 0.05 -0.05 0.21 -0.06 13 6 0.04 0.02 0.09 0.18 0.05 0.04 0.01 0.02 0.00 14 6 0.06 0.06 -0.10 0.21 -0.07 -0.01 0.03 -0.24 0.06 15 1 0.17 0.09 -0.15 0.28 -0.11 -0.02 0.07 -0.34 0.09 16 1 0.13 0.02 0.17 0.23 0.10 0.07 0.03 0.12 -0.01 17 1 -0.11 -0.08 0.30 0.08 0.21 0.07 -0.07 0.48 -0.14 18 1 -0.32 -0.03 0.09 -0.03 0.04 0.04 -0.10 0.11 -0.04 19 1 -0.27 0.04 -0.22 0.02 -0.16 -0.04 -0.05 -0.37 0.08 20 1 -0.04 0.02 -0.24 0.13 -0.08 -0.10 -0.01 -0.06 -0.04 7 8 9 A A A Frequencies -- 244.4188 309.4235 334.7979 Red. masses -- 8.9488 4.2753 4.0536 Frc consts -- 0.3150 0.2412 0.2677 IR Inten -- 6.0273 13.2745 19.4441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.01 -0.01 0.23 -0.10 0.06 -0.23 0.09 2 6 0.13 0.12 0.18 0.01 -0.01 -0.09 0.04 -0.02 -0.07 3 1 0.22 0.13 0.16 0.02 -0.10 -0.08 -0.02 -0.03 -0.06 4 6 0.18 0.18 0.10 0.06 -0.03 -0.10 0.08 0.00 -0.09 5 8 0.35 0.33 -0.04 -0.04 -0.08 -0.04 0.02 -0.05 -0.06 6 8 0.06 0.09 -0.04 0.17 0.12 0.00 0.19 0.11 -0.01 7 1 0.07 0.13 -0.21 0.08 0.17 0.17 0.10 0.16 0.13 8 35 0.01 -0.10 0.01 0.02 -0.04 0.01 -0.01 0.02 0.00 9 6 -0.07 -0.06 -0.09 -0.04 0.07 0.11 -0.02 -0.02 0.10 10 6 -0.18 -0.08 -0.07 0.00 -0.07 0.16 -0.04 0.17 0.03 11 6 -0.21 -0.02 0.00 0.01 0.04 0.00 -0.02 -0.05 0.04 12 6 -0.19 0.02 0.02 -0.06 0.07 -0.09 -0.08 -0.12 0.00 13 6 -0.10 -0.02 0.00 -0.11 -0.13 0.02 -0.12 0.12 -0.09 14 6 -0.07 -0.07 -0.07 -0.13 -0.01 0.09 -0.10 -0.01 0.04 15 1 -0.05 -0.08 -0.08 -0.21 0.02 0.11 -0.18 -0.06 0.09 16 1 -0.03 0.00 0.05 -0.16 -0.24 0.02 -0.15 0.25 -0.16 17 1 -0.20 0.08 0.05 -0.06 0.21 -0.21 -0.06 -0.29 0.02 18 1 -0.26 0.00 0.01 0.09 0.09 -0.05 0.06 -0.11 0.04 19 1 -0.23 -0.12 -0.11 0.05 -0.15 0.23 -0.04 0.32 -0.02 20 1 -0.24 0.05 0.03 0.07 0.50 -0.25 0.15 -0.52 0.19 10 11 12 A A A Frequencies -- 394.9175 462.8048 505.3206 Red. masses -- 2.9690 3.0451 4.2643 Frc consts -- 0.2728 0.3843 0.6415 IR Inten -- 4.7312 6.2345 29.4563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.04 0.04 -0.13 0.08 -0.01 0.16 0.16 2 6 -0.02 0.03 -0.01 0.05 -0.07 0.06 0.07 -0.13 0.28 3 1 0.01 0.00 -0.01 -0.01 0.00 0.06 -0.08 -0.08 0.29 4 6 -0.01 0.00 0.00 0.03 -0.04 0.01 0.10 -0.19 0.03 5 8 -0.01 0.00 0.01 -0.01 -0.01 -0.02 -0.09 -0.08 -0.07 6 8 -0.02 -0.01 0.00 0.02 0.01 -0.01 0.09 0.04 -0.04 7 1 0.00 -0.03 0.00 -0.06 0.12 -0.08 -0.24 0.46 -0.24 8 35 0.01 -0.02 0.00 -0.01 0.03 -0.01 -0.01 0.04 -0.03 9 6 -0.01 0.09 -0.04 0.00 0.23 -0.10 0.06 -0.08 -0.03 10 6 0.00 0.13 -0.06 -0.01 -0.03 0.01 -0.01 -0.02 -0.07 11 6 0.02 -0.22 0.09 -0.01 -0.09 0.05 -0.04 0.02 0.02 12 6 0.01 0.10 -0.03 -0.04 0.15 -0.06 -0.06 -0.03 0.04 13 6 0.00 0.10 -0.03 0.00 -0.17 0.06 -0.01 0.05 -0.03 14 6 0.02 -0.20 0.08 -0.01 0.05 -0.04 0.02 -0.08 -0.08 15 1 0.06 -0.52 0.21 -0.02 0.03 -0.03 0.03 -0.10 -0.07 16 1 -0.01 0.19 -0.07 0.03 -0.38 0.16 0.06 0.15 0.00 17 1 0.00 0.28 -0.10 -0.06 0.38 -0.16 -0.05 -0.08 0.07 18 1 0.03 -0.43 0.18 0.01 -0.29 0.12 -0.08 0.10 0.00 19 1 -0.01 0.36 -0.16 -0.01 -0.28 0.10 -0.09 0.07 -0.18 20 1 -0.02 0.08 -0.03 0.05 -0.46 0.23 -0.18 0.38 0.11 13 14 15 A A A Frequencies -- 526.6370 576.2006 615.2270 Red. masses -- 3.6466 5.1889 6.4169 Frc consts -- 0.5959 1.0150 1.4310 IR Inten -- 32.1157 93.9676 1.2405 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.19 0.21 0.09 0.12 -0.01 -0.04 -0.07 2 6 0.21 -0.16 -0.04 0.06 0.21 -0.04 0.04 -0.01 -0.05 3 1 0.49 -0.08 -0.10 -0.09 0.19 -0.01 0.13 -0.01 -0.06 4 6 0.07 -0.05 0.16 0.02 0.11 -0.05 0.02 0.02 0.01 5 8 -0.04 0.08 0.05 -0.16 -0.04 0.10 -0.02 0.01 0.02 6 8 -0.11 -0.08 -0.01 -0.03 -0.08 -0.09 -0.01 -0.02 -0.02 7 1 -0.20 0.15 -0.50 0.34 -0.50 -0.09 0.05 -0.08 -0.06 8 35 -0.01 0.03 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 9 6 0.03 0.01 0.08 0.20 0.02 0.01 0.01 -0.05 -0.13 10 6 -0.03 0.05 0.11 -0.03 0.02 0.08 0.27 -0.04 -0.13 11 6 -0.01 0.00 0.02 -0.08 0.05 0.10 0.22 0.12 0.25 12 6 -0.06 -0.03 -0.04 -0.23 -0.03 -0.02 -0.01 0.05 0.14 13 6 -0.04 0.00 -0.04 0.00 -0.05 -0.12 -0.31 0.05 0.18 14 6 -0.03 0.00 0.06 0.04 -0.06 -0.16 -0.20 -0.09 -0.19 15 1 -0.12 -0.01 0.10 -0.10 -0.04 -0.12 -0.05 -0.11 -0.24 16 1 -0.06 0.02 -0.08 0.16 0.01 0.01 -0.22 0.08 0.27 17 1 -0.06 -0.03 -0.05 -0.23 -0.05 0.00 0.07 -0.11 -0.24 18 1 0.08 0.03 -0.03 0.06 0.02 0.06 0.07 0.13 0.31 19 1 0.00 0.14 0.10 -0.18 -0.09 -0.02 0.16 -0.09 -0.22 20 1 0.20 0.12 -0.28 0.22 0.04 0.14 -0.02 -0.05 -0.06 16 17 18 A A A Frequencies -- 647.3613 655.7255 656.1040 Red. masses -- 1.9408 2.8162 1.5599 Frc consts -- 0.4792 0.7134 0.3956 IR Inten -- 18.3800 24.4545 121.9460 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.07 0.02 0.01 0.01 0.00 0.01 2 6 0.01 -0.13 0.03 -0.09 -0.05 -0.09 -0.06 0.08 -0.06 3 1 -0.01 -0.17 0.04 -0.15 -0.02 -0.08 -0.08 0.10 -0.06 4 6 -0.08 -0.01 -0.02 -0.11 -0.05 -0.01 0.00 -0.01 0.00 5 8 0.08 0.02 -0.04 0.14 0.01 -0.06 0.01 -0.01 0.01 6 8 -0.06 0.06 0.04 -0.05 0.02 0.14 0.02 -0.04 0.04 7 1 0.19 -0.36 0.57 -0.44 0.48 0.06 -0.36 0.52 -0.42 8 35 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 9 6 0.06 -0.08 0.04 0.08 0.09 -0.03 0.02 -0.09 0.03 10 6 0.00 0.05 0.01 0.02 -0.02 0.06 0.00 0.05 -0.02 11 6 0.00 -0.05 0.07 0.00 0.09 0.05 0.01 -0.06 0.04 12 6 -0.05 0.02 -0.02 -0.09 -0.03 0.00 -0.02 0.03 -0.01 13 6 0.01 -0.07 0.00 0.01 0.05 -0.08 0.01 -0.08 0.02 14 6 0.01 0.03 -0.06 0.03 -0.08 -0.06 0.00 0.05 -0.04 15 1 -0.04 0.24 -0.13 0.00 -0.33 0.06 -0.02 0.31 -0.15 16 1 0.04 0.09 -0.03 0.11 -0.07 0.05 0.01 0.09 -0.03 17 1 -0.07 0.29 -0.13 -0.07 -0.31 0.10 -0.03 0.31 -0.13 18 1 0.03 0.11 -0.02 0.08 -0.07 0.08 0.01 0.10 -0.03 19 1 -0.06 0.34 -0.15 -0.04 -0.30 0.11 -0.03 0.29 -0.13 20 1 0.06 0.20 -0.09 0.16 0.04 -0.02 0.03 0.01 0.00 19 20 21 A A A Frequencies -- 769.4646 790.6595 839.1476 Red. masses -- 4.5516 1.6783 1.3198 Frc consts -- 1.5878 0.6182 0.5476 IR Inten -- 21.5327 32.0636 2.7615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.03 -0.02 2 6 0.07 -0.19 0.11 -0.01 0.01 0.00 0.02 -0.02 0.01 3 1 -0.03 -0.52 0.19 0.00 0.01 0.00 0.03 -0.03 0.02 4 6 -0.16 0.36 -0.24 0.01 -0.01 0.01 -0.02 0.01 -0.02 5 8 0.04 -0.05 0.14 0.00 0.00 0.00 0.01 -0.01 0.00 6 8 0.09 -0.10 0.04 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.09 0.23 -0.45 0.01 -0.01 0.01 -0.02 0.01 0.01 8 35 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.01 -0.15 0.06 0.00 -0.02 0.01 10 6 0.00 -0.01 0.00 -0.01 0.11 -0.04 -0.01 0.09 -0.04 11 6 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.04 -0.02 12 6 0.01 0.01 0.00 -0.01 0.10 -0.04 0.00 -0.01 0.00 13 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.02 14 6 -0.01 0.02 0.00 -0.01 0.09 -0.04 0.00 -0.09 0.04 15 1 0.01 -0.15 0.07 0.02 -0.19 0.07 -0.04 0.49 -0.20 16 1 -0.01 -0.11 0.04 0.04 -0.52 0.21 -0.03 0.43 -0.17 17 1 0.01 -0.05 0.02 0.02 -0.34 0.14 0.00 0.03 -0.01 18 1 -0.02 0.00 -0.01 0.04 -0.53 0.22 0.02 -0.37 0.15 19 1 -0.01 0.07 -0.04 0.02 -0.21 0.09 0.04 -0.51 0.21 20 1 -0.04 0.25 -0.09 -0.02 0.22 -0.09 0.00 -0.08 0.03 22 23 24 A A A Frequencies -- 851.6284 908.6622 970.4894 Red. masses -- 4.8111 3.2124 1.4440 Frc consts -- 2.0559 1.5627 0.8013 IR Inten -- 0.7941 18.9030 18.8342 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.07 0.13 -0.03 0.02 -0.12 -0.01 0.13 -0.02 2 6 0.12 0.04 -0.07 0.21 0.20 0.15 -0.02 -0.07 -0.03 3 1 0.03 0.14 -0.07 0.50 0.13 0.12 -0.05 -0.10 -0.03 4 6 -0.06 -0.02 -0.04 -0.12 -0.02 -0.11 0.01 0.01 0.01 5 8 0.02 -0.03 -0.04 0.01 -0.11 -0.09 0.00 0.02 0.02 6 8 -0.08 0.00 0.07 -0.06 -0.01 0.07 0.00 0.00 0.00 7 1 -0.14 0.04 0.14 -0.26 0.14 0.32 0.04 -0.02 -0.06 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.12 0.01 0.03 -0.02 -0.04 -0.01 0.02 -0.03 0.02 10 6 -0.03 -0.09 -0.20 0.00 0.00 0.06 0.01 -0.06 0.00 11 6 -0.11 -0.10 -0.21 0.02 0.01 0.04 0.00 0.01 0.00 12 6 0.10 0.02 0.03 -0.02 0.01 -0.02 -0.01 0.06 -0.02 13 6 -0.17 0.05 0.15 0.01 0.01 -0.02 0.00 0.03 -0.02 14 6 -0.10 0.05 0.11 0.00 0.02 0.01 0.00 -0.04 0.03 15 1 -0.10 0.01 0.14 0.00 0.00 0.02 -0.05 0.36 -0.13 16 1 -0.33 -0.06 0.04 0.02 -0.15 0.05 0.03 -0.26 0.11 17 1 0.09 0.02 0.05 -0.01 -0.07 -0.01 0.01 -0.30 0.13 18 1 -0.38 -0.07 -0.12 0.08 0.06 -0.01 -0.01 -0.08 0.04 19 1 -0.07 -0.08 -0.25 0.05 0.13 0.06 -0.04 0.29 -0.17 20 1 0.42 0.13 0.07 -0.21 -0.46 0.14 0.07 -0.62 0.30 25 26 27 A A A Frequencies -- 990.6597 1005.9816 1010.8283 Red. masses -- 1.4143 4.9118 1.4960 Frc consts -- 0.8178 2.9287 0.9006 IR Inten -- 8.1545 18.2555 2.8202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.02 0.02 0.01 0.02 0.01 -0.08 0.01 2 6 0.00 -0.04 -0.02 0.02 0.00 -0.01 0.00 0.03 0.02 3 1 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 0.01 0.04 0.01 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.02 -0.01 -0.03 0.00 -0.01 0.00 -0.01 0.01 0.02 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.05 0.03 0.00 0.01 0.00 -0.01 0.04 -0.02 10 6 0.00 0.09 -0.05 -0.20 0.11 0.25 0.02 0.02 -0.04 11 6 0.00 -0.08 0.03 -0.03 -0.07 -0.07 0.01 -0.07 0.04 12 6 -0.01 -0.06 0.02 0.30 0.06 0.05 -0.04 0.03 -0.02 13 6 0.00 0.04 -0.02 -0.05 0.07 0.06 0.00 0.08 -0.04 14 6 0.00 0.04 -0.01 -0.08 -0.18 -0.29 0.02 -0.09 0.08 15 1 0.01 -0.21 0.09 0.01 0.10 -0.47 -0.04 0.56 -0.17 16 1 0.02 -0.19 0.08 0.01 -0.19 0.20 0.03 -0.45 0.16 17 1 -0.04 0.29 -0.11 0.31 -0.03 0.09 -0.02 -0.19 0.06 18 1 -0.04 0.48 -0.20 -0.01 0.15 -0.17 -0.02 0.37 -0.14 19 1 0.05 -0.54 0.21 -0.06 0.08 0.40 0.02 -0.14 0.01 20 1 0.03 -0.35 0.17 0.00 0.04 0.02 -0.02 0.36 -0.18 28 29 30 A A A Frequencies -- 1038.0738 1045.2653 1113.1782 Red. masses -- 2.3464 1.4034 1.9567 Frc consts -- 1.4897 0.9034 1.4285 IR Inten -- 3.2806 1.1103 4.8198 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.01 0.00 0.06 -0.02 -0.10 2 6 0.02 0.00 -0.01 0.00 0.00 0.00 -0.07 0.01 0.08 3 1 -0.02 0.01 0.00 0.00 0.01 0.00 -0.40 -0.03 0.15 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.03 -0.07 10 6 -0.06 -0.02 -0.05 0.00 0.02 -0.01 -0.09 0.02 0.05 11 6 -0.03 0.07 0.18 0.01 -0.08 0.03 0.02 0.02 0.04 12 6 0.18 0.02 0.02 -0.01 0.12 -0.05 0.03 -0.03 -0.09 13 6 0.05 -0.07 -0.17 0.01 -0.09 0.04 -0.08 0.02 0.07 14 6 -0.07 0.01 0.03 0.00 0.02 -0.01 0.06 0.03 0.07 15 1 -0.36 0.01 0.13 0.01 -0.14 0.06 0.32 0.01 0.00 16 1 -0.23 -0.19 -0.42 -0.03 0.46 -0.19 -0.30 -0.06 -0.10 17 1 0.20 0.04 0.00 0.05 -0.64 0.26 0.11 -0.18 -0.45 18 1 -0.38 0.11 0.32 -0.03 0.41 -0.17 0.25 0.01 -0.04 19 1 -0.31 -0.14 -0.24 0.01 -0.10 0.04 -0.40 -0.11 -0.18 20 1 0.00 0.01 0.01 0.00 -0.02 0.01 -0.07 -0.09 -0.04 31 32 33 A A A Frequencies -- 1131.2631 1167.8899 1188.8916 Red. masses -- 1.1956 2.6615 1.8954 Frc consts -- 0.9015 2.1389 1.5785 IR Inten -- 16.9749 129.4867 147.8717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.08 0.04 0.18 -0.03 0.03 0.09 2 6 0.06 -0.09 -0.01 0.12 -0.02 -0.15 0.00 -0.01 -0.04 3 1 -0.23 0.94 -0.16 0.19 -0.17 -0.14 0.59 -0.02 -0.15 4 6 -0.04 0.02 -0.02 0.08 0.02 -0.04 -0.12 -0.03 0.05 5 8 0.00 0.00 0.01 0.01 -0.04 -0.05 0.00 0.05 0.06 6 8 0.01 -0.01 -0.01 -0.09 0.04 0.11 0.09 -0.05 -0.13 7 1 -0.01 0.00 0.02 0.20 -0.17 -0.37 -0.27 0.21 0.46 8 35 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 -0.01 -0.11 -0.01 -0.03 -0.01 0.01 0.01 10 6 0.00 0.00 0.01 -0.06 0.00 0.00 -0.04 -0.01 -0.01 11 6 0.00 0.01 0.01 0.02 0.02 0.06 -0.01 0.01 0.03 12 6 0.00 0.00 -0.01 -0.01 -0.02 -0.06 0.01 -0.02 -0.04 13 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 14 6 0.00 0.00 0.01 0.07 0.01 0.02 0.04 0.00 0.00 15 1 0.03 0.01 -0.01 0.51 0.00 -0.14 0.25 -0.01 -0.08 16 1 0.00 0.00 0.00 -0.07 -0.02 -0.04 -0.01 0.00 0.02 17 1 0.00 -0.01 -0.02 0.06 -0.14 -0.37 0.07 -0.12 -0.32 18 1 0.04 -0.01 0.00 0.16 0.02 0.02 -0.05 0.02 0.05 19 1 0.00 0.04 0.00 -0.16 -0.04 -0.07 -0.10 -0.04 -0.05 20 1 -0.13 0.03 0.02 -0.15 0.14 0.16 0.16 0.04 0.04 34 35 36 A A A Frequencies -- 1210.5089 1225.3871 1278.1612 Red. masses -- 1.1195 1.1613 1.3550 Frc consts -- 0.9665 1.0274 1.3042 IR Inten -- 13.6243 58.0124 42.4799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.02 0.00 0.02 0.00 0.00 0.03 2 6 0.01 0.00 -0.02 0.03 0.00 -0.03 0.08 0.00 -0.09 3 1 0.07 -0.03 -0.03 0.04 -0.05 -0.03 -0.33 -0.25 0.02 4 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 5 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.03 0.03 6 8 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.03 -0.03 7 1 -0.04 0.03 0.06 -0.03 0.02 0.04 -0.18 0.10 0.26 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 -0.03 0.02 0.00 -0.01 0.05 -0.02 -0.07 10 6 0.00 0.00 0.01 -0.05 -0.01 -0.02 0.03 0.02 0.04 11 6 0.03 0.00 -0.01 0.05 0.00 -0.01 -0.03 0.00 -0.01 12 6 -0.01 0.02 0.05 0.01 0.00 0.00 -0.01 0.00 -0.01 13 6 -0.03 -0.01 -0.03 0.04 0.01 0.03 0.00 0.01 0.01 14 6 0.01 0.00 0.01 -0.05 0.00 0.01 0.01 0.01 0.03 15 1 0.22 -0.01 -0.07 -0.46 0.03 0.15 -0.17 0.03 0.09 16 1 -0.42 -0.17 -0.34 0.31 0.12 0.25 -0.09 -0.03 -0.05 17 1 -0.12 0.22 0.57 0.01 0.02 0.03 -0.01 -0.01 -0.02 18 1 0.42 -0.03 -0.15 0.49 -0.03 -0.17 -0.16 0.00 0.04 19 1 -0.09 -0.03 -0.06 -0.40 -0.15 -0.29 0.22 0.10 0.19 20 1 -0.03 0.01 0.02 -0.16 0.03 0.04 -0.69 0.07 0.17 37 38 39 A A A Frequencies -- 1307.6318 1378.1068 1417.2692 Red. masses -- 1.5588 1.4154 3.4875 Frc consts -- 1.5704 1.5837 4.1274 IR Inten -- 65.0725 60.1609 25.7377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 -0.03 -0.02 -0.03 -0.08 -0.03 -0.03 2 6 -0.09 -0.02 0.01 0.01 0.01 -0.01 -0.06 -0.04 0.01 3 1 0.61 0.13 -0.15 0.02 -0.01 -0.01 0.28 0.14 -0.09 4 6 -0.07 -0.01 0.02 -0.03 -0.01 0.01 0.22 0.09 -0.08 5 8 0.01 -0.02 -0.03 0.00 0.00 -0.01 -0.03 -0.02 0.00 6 8 0.03 0.04 0.02 0.01 0.01 0.00 -0.08 -0.03 0.02 7 1 0.28 -0.15 -0.40 0.05 -0.03 -0.08 -0.31 0.15 0.42 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.14 -0.01 -0.06 0.06 0.05 0.12 0.07 0.08 0.17 10 6 0.00 0.01 0.03 0.07 0.02 0.03 -0.07 -0.03 -0.06 11 6 -0.03 -0.01 -0.01 0.02 -0.02 -0.04 0.10 -0.02 -0.07 12 6 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.04 0.05 0.14 13 6 -0.02 0.01 0.03 -0.03 0.00 -0.01 -0.09 -0.02 -0.03 14 6 0.02 0.01 0.02 -0.03 -0.01 -0.01 0.18 -0.02 -0.07 15 1 -0.28 0.03 0.13 0.38 -0.03 -0.15 -0.28 0.02 0.09 16 1 -0.18 -0.05 -0.10 0.12 0.06 0.12 -0.24 -0.08 -0.15 17 1 0.01 -0.02 -0.05 -0.07 0.10 0.26 0.05 -0.13 -0.32 18 1 -0.05 -0.01 -0.01 -0.41 0.01 0.11 -0.09 -0.01 -0.01 19 1 0.09 0.05 0.10 -0.42 -0.18 -0.35 -0.09 -0.03 -0.07 20 1 -0.32 0.02 0.07 -0.39 0.00 0.04 -0.24 0.00 -0.01 40 41 42 A A A Frequencies -- 1421.6341 1486.2960 1508.8400 Red. masses -- 3.5116 2.3501 1.9049 Frc consts -- 4.1815 3.0588 2.5551 IR Inten -- 78.5904 60.4232 31.8759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.03 -0.08 -0.02 -0.02 -0.09 0.01 0.04 2 6 -0.10 -0.05 0.02 0.06 0.02 -0.01 0.06 0.01 -0.01 3 1 0.42 0.18 -0.12 -0.19 -0.04 0.05 -0.14 -0.02 0.03 4 6 0.24 0.10 -0.09 -0.03 -0.02 0.01 -0.02 -0.02 0.00 5 8 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 8 -0.08 -0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.34 0.16 0.47 0.03 -0.01 -0.04 0.01 -0.01 -0.02 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.06 -0.05 -0.13 -0.01 0.04 0.09 -0.02 -0.05 -0.11 10 6 0.11 0.04 0.08 0.13 0.01 0.01 0.00 0.04 0.10 11 6 -0.11 0.01 0.04 -0.13 -0.02 -0.01 0.14 -0.02 -0.06 12 6 0.03 -0.06 -0.15 -0.04 0.00 0.00 -0.05 -0.02 -0.03 13 6 0.08 0.04 0.08 0.16 0.07 0.13 -0.03 0.01 0.04 14 6 -0.14 0.01 0.05 -0.02 -0.04 -0.10 0.10 0.01 0.00 15 1 0.10 -0.01 -0.04 -0.25 -0.04 -0.04 -0.40 0.04 0.18 16 1 0.04 0.02 0.05 -0.51 -0.21 -0.42 -0.13 -0.02 -0.02 17 1 -0.07 0.12 0.30 0.02 -0.14 -0.34 -0.10 0.07 0.18 18 1 -0.05 0.00 0.02 0.14 -0.04 -0.12 -0.52 0.03 0.17 19 1 -0.11 -0.04 -0.09 -0.15 -0.11 -0.23 -0.28 -0.06 -0.09 20 1 0.21 0.00 -0.03 0.13 -0.02 -0.07 0.48 -0.01 -0.11 43 44 45 A A A Frequencies -- 1585.8019 1596.6334 1658.2011 Red. masses -- 3.7943 3.5873 5.2060 Frc consts -- 5.6219 5.3880 8.4340 IR Inten -- 143.2972 1.8742 403.0355 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.04 -0.01 -0.01 0.00 0.01 -0.10 -0.02 0.00 2 6 -0.12 -0.03 0.03 0.00 0.00 0.00 0.03 0.01 -0.01 3 1 0.33 0.06 -0.07 0.03 0.01 -0.01 -0.10 -0.03 0.02 4 6 0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 5 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.26 -0.03 -0.02 0.04 -0.05 -0.13 0.22 0.03 0.04 10 6 -0.02 0.01 0.03 0.09 0.06 0.13 -0.27 -0.06 -0.11 11 6 0.15 -0.01 -0.04 0.01 -0.06 -0.15 0.27 0.02 0.00 12 6 -0.09 -0.01 0.00 -0.06 0.11 0.29 -0.11 -0.02 -0.03 13 6 0.13 0.04 0.08 0.06 -0.05 -0.14 0.24 0.05 0.09 14 6 -0.03 -0.02 -0.04 -0.16 0.03 0.09 -0.27 -0.01 0.01 15 1 -0.15 -0.01 -0.01 0.35 -0.01 -0.09 0.34 -0.06 -0.21 16 1 -0.23 -0.11 -0.22 0.16 -0.03 -0.10 -0.16 -0.11 -0.25 17 1 -0.09 -0.02 -0.04 0.14 -0.24 -0.61 -0.14 -0.01 0.00 18 1 -0.29 0.03 0.11 -0.10 -0.06 -0.13 -0.26 0.07 0.21 19 1 -0.22 -0.07 -0.11 -0.27 -0.09 -0.16 0.26 0.16 0.32 20 1 -0.52 0.04 0.23 0.10 0.00 -0.01 0.11 -0.01 -0.07 46 47 48 A A A Frequencies -- 1853.4292 3190.1998 3205.0277 Red. masses -- 11.0696 1.0896 1.0887 Frc consts -- 22.4045 6.5339 6.5890 IR Inten -- 235.3611 0.3303 9.4593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.01 0.01 0.03 0.02 0.03 0.07 2 6 0.01 -0.02 -0.04 -0.01 -0.02 -0.08 0.00 0.00 0.03 3 1 -0.17 -0.12 0.02 0.17 0.17 0.90 -0.05 -0.06 -0.31 4 6 -0.04 0.49 0.59 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 -0.32 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.04 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.17 0.12 0.27 0.00 0.00 0.00 0.00 0.00 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.00 0.00 0.00 0.01 0.01 0.02 0.04 0.05 0.11 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.01 0.00 0.00 0.01 0.01 0.02 0.00 0.00 -0.01 19 1 0.00 0.00 0.01 0.08 -0.03 -0.09 -0.04 0.02 0.05 20 1 0.11 0.02 0.00 -0.08 -0.13 -0.29 -0.21 -0.37 -0.82 49 50 51 A A A Frequencies -- 3215.7143 3219.4806 3227.8413 Red. masses -- 1.0898 1.0910 1.0900 Frc consts -- 6.6397 6.6628 6.6914 IR Inten -- 0.4412 0.6484 0.0954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.01 0.01 0.05 -0.02 -0.02 -0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.04 0.02 0.05 11 6 -0.01 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.02 -0.04 12 6 0.05 0.01 0.01 -0.06 -0.01 -0.01 -0.03 0.00 0.00 13 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 14 6 -0.02 -0.02 -0.05 -0.02 -0.02 -0.05 0.00 0.00 -0.01 15 1 0.23 0.27 0.62 0.20 0.23 0.54 0.03 0.03 0.07 16 1 0.24 -0.09 -0.25 0.00 0.00 0.00 -0.10 0.04 0.11 17 1 -0.53 -0.07 -0.09 0.66 0.09 0.11 0.35 0.05 0.06 18 1 0.07 0.08 0.19 -0.11 -0.12 -0.28 0.17 0.20 0.45 19 1 0.07 -0.03 -0.07 -0.11 0.04 0.12 0.49 -0.19 -0.53 20 1 0.03 0.04 0.10 0.02 0.03 0.07 0.00 -0.01 -0.01 52 53 54 A A A Frequencies -- 3237.9434 3240.9252 3669.8037 Red. masses -- 1.0955 1.0982 1.0645 Frc consts -- 6.7668 6.7964 8.4470 IR Inten -- 0.3231 0.0784 169.2972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 -0.05 -0.01 -0.01 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.65 0.16 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 0.03 -0.03 0.01 0.03 0.00 0.00 0.00 11 6 0.02 0.02 0.04 0.02 0.02 0.05 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.02 0.04 0.03 -0.01 -0.04 0.00 0.00 0.00 14 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.07 -0.08 -0.19 0.05 0.06 0.14 0.00 0.00 0.00 16 1 0.48 -0.17 -0.51 -0.38 0.13 0.40 0.00 0.00 0.00 17 1 0.09 0.01 0.02 -0.32 -0.04 -0.05 0.00 0.00 0.00 18 1 -0.16 -0.18 -0.40 -0.20 -0.23 -0.51 0.00 0.00 0.00 19 1 0.29 -0.11 -0.32 0.29 -0.11 -0.31 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 35 and mass 78.91834 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 226.97077 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1519.513626 4841.018083 5456.600649 X 0.999646 0.025981 -0.005673 Y -0.025638 0.998218 0.053891 Z 0.007063 -0.053727 0.998531 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05700 0.01789 0.01587 Rotational constants (GHZ): 1.18771 0.37280 0.33074 Zero-point vibrational energy 397217.2 (Joules/Mol) 94.93719 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.69 60.62 80.65 164.64 184.98 (Kelvin) 202.86 351.66 445.19 481.70 568.20 665.87 727.04 757.71 829.02 885.17 931.41 943.44 943.99 1107.09 1137.58 1207.34 1225.30 1307.36 1396.32 1425.34 1447.38 1454.35 1493.55 1503.90 1601.61 1627.63 1680.33 1710.55 1741.65 1763.06 1838.99 1881.39 1982.79 2039.13 2045.41 2138.45 2170.88 2281.61 2297.20 2385.78 2666.67 4589.98 4611.31 4626.69 4632.11 4644.14 4658.67 4662.96 5280.02 Zero-point correction= 0.151292 (Hartree/Particle) Thermal correction to Energy= 0.162443 Thermal correction to Enthalpy= 0.163387 Thermal correction to Gibbs Free Energy= 0.111414 Sum of electronic and zero-point Energies= -3069.500118 Sum of electronic and thermal Energies= -3069.488966 Sum of electronic and thermal Enthalpies= -3069.488022 Sum of electronic and thermal Free Energies= -3069.539996 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.935 40.301 109.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.161 Rotational 0.889 2.981 32.062 Vibrational 100.157 34.340 35.164 Vibration 1 0.594 1.981 5.187 Vibration 2 0.595 1.980 5.156 Vibration 3 0.596 1.975 4.592 Vibration 4 0.607 1.937 3.192 Vibration 5 0.611 1.925 2.967 Vibration 6 0.615 1.912 2.790 Vibration 7 0.660 1.772 1.770 Vibration 8 0.699 1.656 1.365 Vibration 9 0.716 1.606 1.237 Vibration 10 0.762 1.481 0.982 Vibration 11 0.820 1.333 0.758 Vibration 12 0.861 1.238 0.645 Vibration 13 0.882 1.191 0.595 Vibration 14 0.933 1.083 0.492 Vibration 15 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.566707D-51 -51.246642 -117.999753 Total V=0 0.220151D+19 18.342720 42.235673 Vib (Bot) 0.185917D-65 -65.730680 -151.350483 Vib (Bot) 1 0.498631D+01 0.697779 1.606697 Vib (Bot) 2 0.491009D+01 0.691090 1.591293 Vib (Bot) 3 0.368569D+01 0.566519 1.304458 Vib (Bot) 4 0.178806D+01 0.252382 0.581132 Vib (Bot) 5 0.158619D+01 0.200356 0.461337 Vib (Bot) 6 0.144176D+01 0.158893 0.365864 Vib (Bot) 7 0.800605D+00 -0.096581 -0.222387 Vib (Bot) 8 0.611318D+00 -0.213733 -0.492138 Vib (Bot) 9 0.556432D+00 -0.254588 -0.586211 Vib (Bot) 10 0.452998D+00 -0.343903 -0.791867 Vib (Bot) 11 0.366662D+00 -0.435734 -1.003315 Vib (Bot) 12 0.323706D+00 -0.489849 -1.127919 Vib (Bot) 13 0.304630D+00 -0.516227 -1.188657 Vib (Bot) 14 0.265466D+00 -0.575991 -1.326269 Vib (Bot) 15 0.238898D+00 -0.621787 -1.431717 Vib (V=0) 0.722240D+04 3.858682 8.884943 Vib (V=0) 1 0.551132D+01 0.741255 1.706804 Vib (V=0) 2 0.543548D+01 0.735238 1.692949 Vib (V=0) 3 0.421945D+01 0.625256 1.439705 Vib (V=0) 4 0.235665D+01 0.372296 0.857243 Vib (V=0) 5 0.216313D+01 0.335083 0.771557 Vib (V=0) 6 0.202600D+01 0.306639 0.706062 Vib (V=0) 7 0.144391D+01 0.159541 0.367356 Vib (V=0) 8 0.128975D+01 0.110507 0.254451 Vib (V=0) 9 0.124808D+01 0.096241 0.221602 Vib (V=0) 10 0.117469D+01 0.069924 0.161005 Vib (V=0) 11 0.112003D+01 0.049231 0.113358 Vib (V=0) 12 0.109564D+01 0.039667 0.091338 Vib (V=0) 13 0.108549D+01 0.035626 0.082032 Vib (V=0) 14 0.106610D+01 0.027799 0.064010 Vib (V=0) 15 0.105414D+01 0.022899 0.052726 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.134403D+09 8.128410 18.716356 Rotational 0.226792D+07 6.355628 14.634375 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018136 -0.000031698 0.000022532 2 6 0.000000743 0.000016125 -0.000013083 3 1 0.000000200 -0.000007689 -0.000002680 4 6 -0.000006562 0.000002926 -0.000014016 5 8 -0.000004515 -0.000014495 0.000000871 6 8 -0.000010620 -0.000011920 -0.000000681 7 1 -0.000006895 -0.000009179 -0.000008565 8 35 0.000007266 0.000006575 -0.000010517 9 6 0.000008662 0.000011423 -0.000017538 10 6 0.000009436 0.000005401 -0.000010357 11 6 -0.000005870 0.000008540 0.000005322 12 6 -0.000004924 0.000007249 0.000011434 13 6 0.000001498 -0.000005321 0.000012292 14 6 0.000011506 -0.000009548 0.000005552 15 1 -0.000000228 0.000004640 0.000003406 16 1 0.000007419 0.000009143 0.000005319 17 1 0.000008024 0.000007597 0.000004424 18 1 0.000006826 0.000003661 0.000001925 19 1 -0.000000219 0.000001871 0.000003949 20 1 -0.000003610 0.000004698 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031698 RMS 0.000009543 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017142 RMS 0.000004100 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 --- 0.00158 0.00519 0.00925 0.01030 0.01516 Eigenvalues --- 0.01557 0.02040 0.02149 0.02199 0.02282 Eigenvalues --- 0.02354 0.02564 0.02794 0.02868 0.03025 Eigenvalues --- 0.03673 0.04900 0.07431 0.09737 0.11345 Eigenvalues --- 0.11521 0.11882 0.12348 0.12773 0.13042 Eigenvalues --- 0.14436 0.15381 0.16041 0.18654 0.19261 Eigenvalues --- 0.19420 0.20253 0.21314 0.22186 0.22561 Eigenvalues --- 0.30658 0.31513 0.34686 0.35984 0.36099 Eigenvalues --- 0.36493 0.36618 0.36727 0.36777 0.36906 Eigenvalues --- 0.37050 0.41138 0.43935 0.44891 0.46621 Eigenvalues --- 0.49717 0.50113 0.52699 0.90600 Angle between quadratic step and forces= 65.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039571 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78418 -0.00002 0.00000 -0.00009 -0.00009 2.78409 R2 4.96762 -0.00001 0.00000 -0.00058 -0.00058 4.96704 R3 2.63258 0.00001 0.00000 0.00006 0.00006 2.63264 R4 2.05782 0.00001 0.00000 0.00002 0.00002 2.05784 R5 2.05499 0.00000 0.00000 0.00001 0.00001 2.05500 R6 2.89272 0.00000 0.00000 -0.00003 -0.00003 2.89269 R7 3.77713 0.00000 0.00000 0.00002 0.00002 3.77715 R8 2.27991 -0.00001 0.00000 -0.00001 -0.00001 2.27990 R9 2.51755 0.00000 0.00000 0.00001 0.00001 2.51757 R10 1.84855 0.00000 0.00000 0.00000 0.00000 1.84854 R11 2.70823 0.00000 0.00000 -0.00001 -0.00001 2.70822 R12 2.70971 -0.00001 0.00000 -0.00005 -0.00005 2.70965 R13 2.60426 -0.00001 0.00000 -0.00002 -0.00002 2.60425 R14 2.04981 0.00000 0.00000 0.00001 0.00001 2.04982 R15 2.66401 -0.00001 0.00000 -0.00002 -0.00002 2.66399 R16 2.05005 0.00000 0.00000 0.00001 0.00001 2.05006 R17 2.65383 -0.00001 0.00000 -0.00003 -0.00003 2.65381 R18 2.05328 0.00000 0.00000 0.00001 0.00001 2.05329 R19 2.60966 -0.00001 0.00000 -0.00001 -0.00001 2.60965 R20 2.04985 0.00000 0.00000 0.00001 0.00001 2.04986 R21 2.05266 0.00000 0.00000 0.00001 0.00001 2.05266 A1 2.23484 0.00000 0.00000 0.00004 0.00004 2.23488 A2 1.97851 0.00000 0.00000 -0.00001 -0.00001 1.97850 A3 2.07844 0.00000 0.00000 -0.00012 -0.00012 2.07832 A4 1.74532 0.00000 0.00000 -0.00004 -0.00004 1.74529 A5 2.06978 0.00000 0.00000 -0.00003 -0.00003 2.06975 A6 2.04920 0.00000 0.00000 0.00007 0.00007 2.04927 A7 1.96291 0.00000 0.00000 0.00009 0.00009 1.96299 A8 1.96598 0.00000 0.00000 0.00005 0.00005 1.96603 A9 1.86794 0.00000 0.00000 0.00001 0.00001 1.86794 A10 1.89166 0.00000 0.00000 -0.00002 -0.00002 1.89165 A11 2.14295 0.00000 0.00000 0.00001 0.00001 2.14296 A12 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A13 2.21521 0.00000 0.00000 -0.00001 -0.00001 2.21520 A14 1.89602 0.00000 0.00000 -0.00002 -0.00002 1.89600 A15 2.15262 0.00000 0.00000 -0.00002 -0.00002 2.15259 A16 2.05133 0.00000 0.00000 0.00003 0.00003 2.05136 A17 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A18 2.09227 0.00000 0.00000 0.00001 0.00001 2.09228 A19 2.09866 0.00000 0.00000 -0.00002 -0.00002 2.09864 A20 2.09221 0.00000 0.00000 0.00001 0.00001 2.09222 A21 2.09074 0.00000 0.00000 -0.00001 -0.00001 2.09073 A22 2.10112 0.00000 0.00000 0.00002 0.00002 2.10114 A23 2.09132 0.00000 0.00000 -0.00001 -0.00001 2.09131 A24 2.12180 0.00000 0.00000 0.00000 0.00000 2.12180 A25 2.07912 0.00000 0.00000 0.00001 0.00001 2.07913 A26 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A27 2.08207 0.00000 0.00000 0.00001 0.00001 2.08208 A28 2.09734 0.00000 0.00000 -0.00001 -0.00001 2.09732 A29 2.10377 0.00000 0.00000 0.00000 0.00000 2.10378 A30 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A31 2.07752 0.00000 0.00000 0.00000 0.00000 2.07753 A32 2.10527 0.00000 0.00000 0.00000 0.00000 2.10527 D1 0.27239 0.00000 0.00000 -0.00004 -0.00004 0.27235 D2 2.59605 0.00000 0.00000 0.00020 0.00020 2.59625 D3 -2.85718 0.00000 0.00000 -0.00007 -0.00007 -2.85725 D4 -0.53352 0.00000 0.00000 0.00017 0.00017 -0.53335 D5 -0.01947 0.00000 0.00000 -0.00033 -0.00033 -0.01981 D6 -3.14123 0.00000 0.00000 -0.00039 -0.00039 3.14157 D7 -1.04490 0.00000 0.00000 -0.00050 -0.00050 -1.04540 D8 2.11653 0.00000 0.00000 -0.00055 -0.00055 2.11598 D9 3.10955 0.00000 0.00000 -0.00030 -0.00030 3.10924 D10 -0.01221 0.00000 0.00000 -0.00035 -0.00035 -0.01256 D11 0.14429 0.00000 0.00000 -0.00043 -0.00043 0.14386 D12 -2.99010 0.00000 0.00000 -0.00045 -0.00045 -2.99055 D13 2.50781 0.00000 0.00000 -0.00018 -0.00018 2.50763 D14 -0.62658 0.00000 0.00000 -0.00021 -0.00021 -0.62678 D15 -1.71196 0.00000 0.00000 -0.00016 -0.00016 -1.71212 D16 1.43684 0.00000 0.00000 -0.00018 -0.00018 1.43666 D17 -3.12603 0.00000 0.00000 -0.00004 -0.00004 -3.12607 D18 0.02314 0.00000 0.00000 -0.00007 -0.00007 0.02307 D19 -3.11548 0.00000 0.00000 -0.00012 -0.00012 -3.11560 D20 0.03639 0.00000 0.00000 -0.00024 -0.00024 0.03614 D21 0.00598 0.00000 0.00000 -0.00007 -0.00007 0.00591 D22 -3.12534 0.00000 0.00000 -0.00019 -0.00019 -3.12553 D23 3.11203 0.00000 0.00000 0.00016 0.00016 3.11219 D24 -0.02315 0.00000 0.00000 0.00011 0.00011 -0.02305 D25 -0.01059 0.00000 0.00000 0.00011 0.00011 -0.01048 D26 3.13741 0.00000 0.00000 0.00006 0.00006 3.13747 D27 0.00068 0.00000 0.00000 -0.00002 -0.00002 0.00067 D28 -3.14022 0.00000 0.00000 -0.00004 -0.00004 -3.14026 D29 3.13204 0.00000 0.00000 0.00010 0.00010 3.13215 D30 -0.00886 0.00000 0.00000 0.00008 0.00008 -0.00878 D31 -0.00306 0.00000 0.00000 0.00007 0.00007 -0.00299 D32 3.14028 0.00000 0.00000 0.00004 0.00004 3.14032 D33 3.13785 0.00000 0.00000 0.00009 0.00009 3.13794 D34 -0.00200 0.00000 0.00000 0.00006 0.00006 -0.00194 D35 -0.00152 0.00000 0.00000 -0.00002 -0.00002 -0.00154 D36 -3.14036 0.00000 0.00000 -0.00007 -0.00007 -3.14043 D37 3.13833 0.00000 0.00000 0.00001 0.00001 3.13833 D38 -0.00051 0.00000 0.00000 -0.00004 -0.00004 -0.00055 D39 0.00832 0.00000 0.00000 -0.00006 -0.00006 0.00826 D40 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 D41 -3.13603 0.00000 0.00000 -0.00002 -0.00002 -3.13605 D42 -0.00095 0.00000 0.00000 0.00004 0.00004 -0.00091 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-1.228490D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4733 -DE/DX = 0.0 ! ! R2 R(1,8) 2.6288 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3931 -DE/DX = 0.0 ! ! R4 R(1,20) 1.089 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5308 -DE/DX = 0.0 ! ! R7 R(2,8) 1.9988 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2065 -DE/DX = 0.0 ! ! R9 R(4,6) 1.3322 -DE/DX = 0.0 ! ! R10 R(6,7) 0.9782 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4331 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4339 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3781 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0847 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4097 -DE/DX = 0.0 ! ! R16 R(11,18) 1.0848 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4043 -DE/DX = 0.0 ! ! R18 R(12,17) 1.0865 -DE/DX = 0.0 ! ! R19 R(13,14) 1.381 -DE/DX = 0.0 ! ! R20 R(13,16) 1.0847 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,9) 128.0469 -DE/DX = 0.0 ! ! A2 A(2,1,20) 113.3602 -DE/DX = 0.0 ! ! A3 A(8,1,9) 119.0856 -DE/DX = 0.0 ! ! A4 A(8,1,20) 99.9997 -DE/DX = 0.0 ! ! A5 A(9,1,20) 118.5895 -DE/DX = 0.0 ! ! A6 A(1,2,3) 117.4106 -DE/DX = 0.0 ! ! A7 A(1,2,4) 112.4662 -DE/DX = 0.0 ! ! A8 A(3,2,4) 112.6425 -DE/DX = 0.0 ! ! A9 A(3,2,8) 107.0249 -DE/DX = 0.0 ! ! A10 A(4,2,8) 108.3842 -DE/DX = 0.0 ! ! A11 A(2,4,5) 122.7821 -DE/DX = 0.0 ! ! A12 A(2,4,6) 110.2942 -DE/DX = 0.0 ! ! A13 A(5,4,6) 126.9223 -DE/DX = 0.0 ! ! A14 A(4,6,7) 108.6342 -DE/DX = 0.0 ! ! A15 A(1,9,10) 123.3359 -DE/DX = 0.0 ! ! A16 A(1,9,14) 117.5326 -DE/DX = 0.0 ! ! A17 A(10,9,14) 119.122 -DE/DX = 0.0 ! ! A18 A(9,10,11) 119.8784 -DE/DX = 0.0 ! ! A19 A(9,10,19) 120.2442 -DE/DX = 0.0 ! ! A20 A(11,10,19) 119.8748 -DE/DX = 0.0 ! ! A21 A(10,11,12) 119.7908 -DE/DX = 0.0 ! ! A22 A(10,11,18) 120.3854 -DE/DX = 0.0 ! ! A23 A(12,11,18) 119.8238 -DE/DX = 0.0 ! ! A24 A(11,12,13) 121.5702 -DE/DX = 0.0 ! ! A25 A(11,12,17) 119.1248 -DE/DX = 0.0 ! ! A26 A(13,12,17) 119.3049 -DE/DX = 0.0 ! ! A27 A(12,13,14) 119.2939 -DE/DX = 0.0 ! ! A28 A(12,13,16) 120.1685 -DE/DX = 0.0 ! ! A29 A(14,13,16) 120.5374 -DE/DX = 0.0 ! ! A30 A(9,14,13) 120.3423 -DE/DX = 0.0 ! ! A31 A(9,14,15) 119.0334 -DE/DX = 0.0 ! ! A32 A(13,14,15) 120.6233 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 15.6067 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) 148.7426 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -163.7042 -DE/DX = 0.0 ! ! D4 D(20,1,2,4) -30.5683 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) -1.1157 -DE/DX = 0.0 ! ! D6 D(2,1,9,14) 180.0208 -DE/DX = 0.0 ! ! D7 D(8,1,9,10) -59.8683 -DE/DX = 0.0 ! ! D8 D(8,1,9,14) 121.2682 -DE/DX = 0.0 ! ! D9 D(20,1,9,10) 178.1639 -DE/DX = 0.0 ! ! D10 D(20,1,9,14) -0.6996 -DE/DX = 0.0 ! ! D11 D(1,2,4,5) 8.2671 -DE/DX = 0.0 ! ! D12 D(1,2,4,6) -171.3201 -DE/DX = 0.0 ! ! D13 D(3,2,4,5) 143.687 -DE/DX = 0.0 ! ! D14 D(3,2,4,6) -35.9002 -DE/DX = 0.0 ! ! D15 D(8,2,4,5) -98.0881 -DE/DX = 0.0 ! ! D16 D(8,2,4,6) 82.3247 -DE/DX = 0.0 ! ! D17 D(2,4,6,7) -179.1083 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 1.3258 -DE/DX = 0.0 ! ! D19 D(1,9,10,11) -178.5037 -DE/DX = 0.0 ! ! D20 D(1,9,10,19) 2.0847 -DE/DX = 0.0 ! ! D21 D(14,9,10,11) 0.3427 -DE/DX = 0.0 ! ! D22 D(14,9,10,19) -179.0689 -DE/DX = 0.0 ! ! D23 D(1,9,14,13) 178.3063 -DE/DX = 0.0 ! ! D24 D(1,9,14,15) -1.3265 -DE/DX = 0.0 ! ! D25 D(10,9,14,13) -0.6068 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) 179.7604 -DE/DX = 0.0 ! ! D27 D(9,10,11,12) 0.0391 -DE/DX = 0.0 ! ! D28 D(9,10,11,18) -179.9216 -DE/DX = 0.0 ! ! D29 D(19,10,11,12) 179.4529 -DE/DX = 0.0 ! ! D30 D(19,10,11,18) -0.5078 -DE/DX = 0.0 ! ! D31 D(10,11,12,13) -0.1752 -DE/DX = 0.0 ! ! D32 D(10,11,12,17) 179.9248 -DE/DX = 0.0 ! ! D33 D(18,11,12,13) 179.7856 -DE/DX = 0.0 ! ! D34 D(18,11,12,17) -0.1143 -DE/DX = 0.0 ! ! D35 D(11,12,13,14) -0.087 -DE/DX = 0.0 ! ! D36 D(11,12,13,16) -179.9292 -DE/DX = 0.0 ! ! D37 D(17,12,13,14) 179.8128 -DE/DX = 0.0 ! ! D38 D(17,12,13,16) -0.0295 -DE/DX = 0.0 ! ! D39 D(12,13,14,9) 0.4769 -DE/DX = 0.0 ! ! D40 D(12,13,14,15) -179.8961 -DE/DX = 0.0 ! ! D41 D(16,13,14,9) -179.6814 -DE/DX = 0.0 ! ! 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WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 24 minutes 3.6 seconds. File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 1 10:11:52 2018.