Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152939/Gau-3335.inp" -scrdir="/scratch/webmo-13362/152939/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3336. 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 5-Sep-2017 ****************************************** %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; ------------- C5H9OBr ax C1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 Br 2 B12 1 A11 6 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.53543 B2 1.41269 B3 1.42329 B4 1.52808 B5 1.54044 B6 1.09433 B7 1.09637 B8 1.09679 B9 1.09607 B10 1.0986 B11 1.09239 B12 1.33474 B13 1.09794 B14 1.09217 B15 1.09712 A1 110.75525 A2 113.87038 A3 111.61398 A4 110.58269 A5 110.71204 A6 109.4104 A7 109.34419 A8 111.92074 A9 109.76676 A10 105.10675 A11 110.0902 A12 110.40806 A13 106.69537 A14 109.14652 D1 59.01332 D2 -59.52901 D3 -55.87289 D4 176.31245 D5 -66.3172 D6 65.84904 D7 -175.46453 D8 63.07335 D9 178.8341 D10 67.60732 D11 -169.71973 D12 64.32303 D13 -179.61664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5354 estimate D2E/DX2 ! ! R2 R(1,6) 1.5404 estimate D2E/DX2 ! ! R3 R(1,15) 1.0922 estimate D2E/DX2 ! ! R4 R(1,16) 1.0971 estimate D2E/DX2 ! ! R5 R(2,3) 1.4127 estimate D2E/DX2 ! ! R6 R(2,13) 1.3347 estimate D2E/DX2 ! ! R7 R(2,14) 1.0979 estimate D2E/DX2 ! ! R8 R(3,4) 1.4233 estimate D2E/DX2 ! ! R9 R(4,5) 1.5281 estimate D2E/DX2 ! ! R10 R(4,11) 1.0986 estimate D2E/DX2 ! ! R11 R(4,12) 1.0924 estimate D2E/DX2 ! ! R12 R(5,6) 1.5401 estimate D2E/DX2 ! ! R13 R(5,9) 1.0968 estimate D2E/DX2 ! ! R14 R(5,10) 1.0961 estimate D2E/DX2 ! ! R15 R(6,7) 1.0943 estimate D2E/DX2 ! ! R16 R(6,8) 1.0964 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.5827 estimate D2E/DX2 ! ! A2 A(2,1,15) 106.6954 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.1465 estimate D2E/DX2 ! ! A4 A(6,1,15) 110.4877 estimate D2E/DX2 ! ! A5 A(6,1,16) 112.083 estimate D2E/DX2 ! ! A6 A(15,1,16) 107.6557 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.7552 estimate D2E/DX2 ! ! A8 A(1,2,13) 110.0902 estimate D2E/DX2 ! ! A9 A(1,2,14) 110.4081 estimate D2E/DX2 ! ! A10 A(3,2,13) 111.2681 estimate D2E/DX2 ! ! A11 A(3,2,14) 103.3414 estimate D2E/DX2 ! ! A12 A(13,2,14) 110.8175 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.8704 estimate D2E/DX2 ! ! A14 A(3,4,5) 111.614 estimate D2E/DX2 ! ! A15 A(3,4,11) 109.7668 estimate D2E/DX2 ! ! A16 A(3,4,12) 105.1067 estimate D2E/DX2 ! ! A17 A(5,4,11) 110.2936 estimate D2E/DX2 ! ! A18 A(5,4,12) 112.012 estimate D2E/DX2 ! ! A19 A(11,4,12) 107.8624 estimate D2E/DX2 ! ! A20 A(4,5,6) 109.9071 estimate D2E/DX2 ! ! A21 A(4,5,9) 108.5803 estimate D2E/DX2 ! ! A22 A(4,5,10) 109.7494 estimate D2E/DX2 ! ! A23 A(6,5,9) 109.3442 estimate D2E/DX2 ! ! A24 A(6,5,10) 111.9207 estimate D2E/DX2 ! ! A25 A(9,5,10) 107.2482 estimate D2E/DX2 ! ! A26 A(1,6,5) 109.0118 estimate D2E/DX2 ! ! A27 A(1,6,7) 110.712 estimate D2E/DX2 ! ! A28 A(1,6,8) 109.4104 estimate D2E/DX2 ! ! A29 A(5,6,7) 111.2722 estimate D2E/DX2 ! ! A30 A(5,6,8) 109.6567 estimate D2E/DX2 ! ! A31 A(7,6,8) 106.7412 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.8729 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 67.6073 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -169.7197 estimate D2E/DX2 ! ! D4 D(15,1,2,3) 64.323 estimate D2E/DX2 ! ! D5 D(15,1,2,13) -172.1968 estimate D2E/DX2 ! ! D6 D(15,1,2,14) -49.5238 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -179.6166 estimate D2E/DX2 ! ! D8 D(16,1,2,13) -56.1364 estimate D2E/DX2 ! ! D9 D(16,1,2,14) 66.5365 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 53.593 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 176.3125 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -66.3172 estimate D2E/DX2 ! ! D13 D(15,1,6,5) -64.3056 estimate D2E/DX2 ! ! D14 D(15,1,6,7) 58.4139 estimate D2E/DX2 ! ! D15 D(15,1,6,8) 175.7843 estimate D2E/DX2 ! ! D16 D(16,1,6,5) 175.6283 estimate D2E/DX2 ! ! D17 D(16,1,6,7) -61.6522 estimate D2E/DX2 ! ! D18 D(16,1,6,8) 55.7182 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 59.0133 estimate D2E/DX2 ! ! D20 D(13,2,3,4) -63.7859 estimate D2E/DX2 ! ! D21 D(14,2,3,4) 177.2505 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -59.529 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 63.0733 estimate D2E/DX2 ! ! D24 D(2,3,4,12) 178.8341 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 55.7614 estimate D2E/DX2 ! ! D26 D(3,4,5,9) -63.8028 estimate D2E/DX2 ! ! D27 D(3,4,5,10) 179.2574 estimate D2E/DX2 ! ! D28 D(11,4,5,6) -66.5389 estimate D2E/DX2 ! ! D29 D(11,4,5,9) 173.8969 estimate D2E/DX2 ! ! D30 D(11,4,5,10) 56.9571 estimate D2E/DX2 ! ! D31 D(12,4,5,6) 173.3129 estimate D2E/DX2 ! ! D32 D(12,4,5,9) 53.7487 estimate D2E/DX2 ! ! D33 D(12,4,5,10) -63.1911 estimate D2E/DX2 ! ! D34 D(4,5,6,1) -53.2481 estimate D2E/DX2 ! ! D35 D(4,5,6,7) -175.6309 estimate D2E/DX2 ! ! D36 D(4,5,6,8) 66.5097 estimate D2E/DX2 ! ! D37 D(9,5,6,1) 65.849 estimate D2E/DX2 ! ! D38 D(9,5,6,7) -56.5337 estimate D2E/DX2 ! ! D39 D(9,5,6,8) -174.3932 estimate D2E/DX2 ! ! D40 D(10,5,6,1) -175.4645 estimate D2E/DX2 ! ! D41 D(10,5,6,7) 62.1527 estimate D2E/DX2 ! ! D42 D(10,5,6,8) -55.7068 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.535428 3 8 0 1.321014 0.000000 2.036054 4 6 0 2.097062 1.115802 1.613560 5 6 0 2.213105 1.176609 0.091108 6 6 0 0.809069 1.193773 -0.541557 7 1 0 0.865370 1.159500 -1.633898 8 1 0 0.298462 2.128288 -0.280813 9 1 0 2.756146 0.288279 -0.253746 10 1 0 2.804100 2.052395 -0.200606 11 1 0 1.653813 2.044068 1.999289 12 1 0 3.069576 0.984244 2.093373 13 35 0 -0.691505 1.045535 1.993910 14 1 0 -0.416028 -0.941178 1.918285 15 1 0 0.453284 -0.942825 -0.313761 16 1 0 -1.036407 0.006935 -0.359839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535428 0.000000 3 O 2.427055 1.412694 0.000000 4 C 2.871630 2.376718 1.423294 0.000000 5 C 2.508096 2.892802 2.441936 1.528079 0.000000 6 C 1.540445 2.528548 2.886392 2.511879 1.540090 7 H 2.182413 3.483954 3.875642 3.473466 2.189139 8 H 2.167382 2.813791 3.308035 2.801560 2.170225 9 H 2.782775 3.298575 2.717701 2.146164 1.096790 10 H 3.480739 3.884471 3.378538 2.160626 1.096072 11 H 3.303099 2.669920 2.071308 1.098605 2.169434 12 H 3.843598 3.271442 2.007359 1.092388 2.186232 13 Br 2.355207 1.334739 2.268293 2.815264 3.474852 14 H 2.176858 1.097941 1.979142 3.261848 3.838742 15 H 1.092168 2.124591 2.676473 3.264126 2.784401 16 H 1.097120 2.160145 3.361218 3.865556 3.482933 6 7 8 9 10 6 C 0.000000 7 H 1.094328 0.000000 8 H 1.096369 1.758060 0.000000 9 H 2.166532 2.497775 3.070273 0.000000 10 H 2.198551 2.571043 2.508069 1.765567 0.000000 11 H 2.809357 3.821537 2.653852 3.061715 2.482492 12 H 3.478024 4.333797 3.824221 2.468112 2.544359 13 Br 2.949965 3.949410 2.706797 4.184698 4.248402 14 H 3.479899 4.321208 3.842935 4.036332 4.880615 15 H 2.177963 2.516415 3.075189 2.611971 3.809262 16 H 2.201678 2.562887 2.507641 3.804454 4.354165 11 12 13 14 15 11 H 0.000000 12 H 1.771006 0.000000 13 Br 2.549042 3.762896 0.000000 14 H 3.633524 3.985893 2.007147 0.000000 15 H 3.963962 4.043869 3.254146 2.395358 0.000000 16 H 4.117363 4.881852 2.595724 2.544334 1.767299 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 -0.438036 1.284604 0.729603 2 6 0 0.439391 0.025321 0.772820 3 8 0 -0.358071 -1.137953 0.853765 4 6 0 -1.264470 -1.291650 -0.232782 5 6 0 -2.231214 -0.112290 -0.330465 6 6 0 -1.441545 1.205688 -0.436463 7 1 0 -2.111075 2.071276 -0.430144 8 1 0 -0.897524 1.234169 -1.387912 9 1 0 -2.851080 -0.092671 0.574150 10 1 0 -2.904977 -0.255323 -1.183083 11 1 0 -0.704117 -1.403727 -1.171065 12 1 0 -1.784622 -2.232444 -0.038722 13 35 0 1.241963 -0.011074 -0.293052 14 1 0 1.023390 -0.002688 1.702140 15 1 0 -0.965124 1.332698 1.684955 16 1 0 0.206257 2.169888 0.660102 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4870453 1.6594703 1.4231390 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 607.8116466374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 6.95D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.50222205 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0055 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.90074 -61.86981 -56.38757 -56.38430 -56.38395 Alpha occ. eigenvalues -- -19.13893 -10.25580 -10.22575 -10.18888 -10.18628 Alpha occ. eigenvalues -- -10.18453 -8.59555 -6.55104 -6.53509 -6.53404 Alpha occ. eigenvalues -- -2.67234 -2.66207 -2.66127 -2.64903 -2.64903 Alpha occ. eigenvalues -- -1.08017 -0.94672 -0.80141 -0.73424 -0.65294 Alpha occ. eigenvalues -- -0.62616 -0.54982 -0.53687 -0.50330 -0.46504 Alpha occ. eigenvalues -- -0.46201 -0.43263 -0.41726 -0.38345 -0.37627 Alpha occ. eigenvalues -- -0.35170 -0.33537 -0.31686 -0.26670 -0.24960 Alpha occ. eigenvalues -- -0.23385 Alpha virt. eigenvalues -- 0.07860 0.10376 0.12161 0.13096 0.15033 Alpha virt. eigenvalues -- 0.15479 0.16225 0.16759 0.17818 0.18011 Alpha virt. eigenvalues -- 0.18568 0.20838 0.23424 0.24033 0.25579 Alpha virt. eigenvalues -- 0.26894 0.33535 0.40396 0.42001 0.49712 Alpha virt. eigenvalues -- 0.51727 0.52000 0.53559 0.55061 0.55843 Alpha virt. eigenvalues -- 0.56747 0.59632 0.60209 0.62523 0.64272 Alpha virt. eigenvalues -- 0.65766 0.67289 0.68670 0.72933 0.75901 Alpha virt. eigenvalues -- 0.78221 0.83195 0.84360 0.85793 0.88224 Alpha virt. eigenvalues -- 0.88776 0.91456 0.92785 0.94959 0.95777 Alpha virt. eigenvalues -- 0.97111 0.98850 1.09668 1.10243 1.13663 Alpha virt. eigenvalues -- 1.18783 1.31797 1.35056 1.39659 1.43656 Alpha virt. eigenvalues -- 1.44047 1.52474 1.56097 1.60703 1.64800 Alpha virt. eigenvalues -- 1.68394 1.72141 1.73789 1.80652 1.86653 Alpha virt. eigenvalues -- 1.89771 1.93146 1.94043 1.98562 2.00595 Alpha virt. eigenvalues -- 2.02315 2.10088 2.14384 2.15440 2.18156 Alpha virt. eigenvalues -- 2.24667 2.29725 2.36726 2.37123 2.40306 Alpha virt. eigenvalues -- 2.41773 2.44802 2.49746 2.61096 2.65935 Alpha virt. eigenvalues -- 2.69033 2.73774 2.79819 2.93714 4.01048 Alpha virt. eigenvalues -- 4.17631 4.24834 4.43306 4.54917 4.56725 Alpha virt. eigenvalues -- 8.78443 75.85977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283784 0.367385 -0.042189 -0.030557 -0.034062 0.352385 2 C 0.367385 4.768288 0.229034 -0.026406 -0.009549 -0.022719 3 O -0.042189 0.229034 8.369000 0.246720 -0.046006 -0.013267 4 C -0.030557 -0.026406 0.246720 4.877642 0.352279 -0.036699 5 C -0.034062 -0.009549 -0.046006 0.352279 5.083949 0.373022 6 C 0.352385 -0.022719 -0.013267 -0.036699 0.373022 5.044188 7 H -0.030744 0.003644 -0.000144 0.004352 -0.032186 0.379463 8 H -0.044456 -0.010758 0.000295 -0.003239 -0.038562 0.373651 9 H -0.001625 -0.002483 0.002732 -0.037427 0.368834 -0.043880 10 H 0.004947 0.000397 0.003112 -0.027060 0.353172 -0.032308 11 H 0.000948 -0.011318 -0.047053 0.355399 -0.055093 -0.008319 12 H -0.000344 0.005474 -0.034633 0.385844 -0.038043 0.004683 13 Br -0.166181 0.244509 -0.127027 -0.000984 -0.011826 -0.008697 14 H -0.065906 0.425514 -0.059702 0.008718 -0.001113 0.005973 15 H 0.335149 -0.038467 0.003222 -0.000424 -0.005003 -0.030982 16 H 0.361850 -0.028891 0.003185 0.000292 0.004683 -0.034800 7 8 9 10 11 12 1 C -0.030744 -0.044456 -0.001625 0.004947 0.000948 -0.000344 2 C 0.003644 -0.010758 -0.002483 0.000397 -0.011318 0.005474 3 O -0.000144 0.000295 0.002732 0.003112 -0.047053 -0.034633 4 C 0.004352 -0.003239 -0.037427 -0.027060 0.355399 0.385844 5 C -0.032186 -0.038562 0.368834 0.353172 -0.055093 -0.038043 6 C 0.379463 0.373651 -0.043880 -0.032308 -0.008319 0.004683 7 H 0.577016 -0.034574 -0.004504 -0.002419 -0.000116 -0.000131 8 H -0.034574 0.576876 0.005390 -0.003569 0.003316 -0.000042 9 H -0.004504 0.005390 0.595816 -0.032670 0.006262 -0.005969 10 H -0.002419 -0.003569 -0.032670 0.600391 0.000628 -0.000090 11 H -0.000116 0.003316 0.006262 0.000628 0.635907 -0.038662 12 H -0.000131 -0.000042 -0.005969 -0.000090 -0.038662 0.571704 13 Br 0.000418 0.016248 0.000573 -0.000188 0.017686 -0.000569 14 H -0.000034 0.000011 -0.000206 0.000013 -0.000376 0.000003 15 H -0.003907 0.005734 0.005032 -0.000019 0.000133 -0.000020 16 H -0.002702 -0.002949 0.000001 -0.000103 0.000069 0.000018 13 14 15 16 1 C -0.166181 -0.065906 0.335149 0.361850 2 C 0.244509 0.425514 -0.038467 -0.028891 3 O -0.127027 -0.059702 0.003222 0.003185 4 C -0.000984 0.008718 -0.000424 0.000292 5 C -0.011826 -0.001113 -0.005003 0.004683 6 C -0.008697 0.005973 -0.030982 -0.034800 7 H 0.000418 -0.000034 -0.003907 -0.002702 8 H 0.016248 0.000011 0.005734 -0.002949 9 H 0.000573 -0.000206 0.005032 0.000001 10 H -0.000188 0.000013 -0.000019 -0.000103 11 H 0.017686 -0.000376 0.000133 0.000069 12 H -0.000569 0.000003 -0.000020 0.000018 13 Br 35.166846 -0.144491 0.016212 -0.006269 14 H -0.144491 0.693369 -0.002227 -0.000644 15 H 0.016212 -0.002227 0.607535 -0.030673 16 H -0.006269 -0.000644 -0.030673 0.588964 Mulliken charges: 1 1 C -0.290387 2 C 0.106345 3 O -0.487280 4 C -0.068449 5 C -0.264495 6 C -0.301693 7 H 0.146567 8 H 0.156628 9 H 0.144124 10 H 0.135766 11 H 0.140589 12 H 0.150775 13 Br 0.003741 14 H 0.141098 15 H 0.138704 16 H 0.147966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003717 2 C 0.247444 3 O -0.487280 4 C 0.222915 5 C 0.015395 6 C 0.001502 13 Br 0.003741 Electronic spatial extent (au): = 922.5361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9402 Y= 1.0772 Z= -0.3613 Tot= 1.4747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5375 YY= -55.0803 ZZ= -54.8116 XY= 0.8033 XZ= 1.8634 YZ= 2.1998 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9389 YY= -0.6038 ZZ= -0.3351 XY= 0.8033 XZ= 1.8634 YZ= 2.1998 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.7019 YYY= -3.7397 ZZZ= -6.8341 XYY= 10.0295 XXY= -3.1696 XXZ= -1.3961 XZZ= 15.6254 YZZ= 0.1687 YYZ= -4.2850 XYZ= -0.6341 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -619.9966 YYYY= -322.6922 ZZZZ= -182.1454 XXXY= 4.4269 XXXZ= -11.9175 YYYX= 7.3117 YYYZ= -0.9521 ZZZX= -10.5412 ZZZY= -0.7778 XXYY= -152.8518 XXZZ= -128.0497 YYZZ= -89.6841 XXYZ= -0.9075 YYXZ= -2.5423 ZZXY= -0.6283 N-N= 6.078116466374D+02 E-N=-7.980563636295D+03 KE= 2.826947965979D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017003690 -0.029558361 -0.029318389 2 6 0.454571756 -0.727384120 -0.327210911 3 8 0.061260560 -0.029227223 0.003755949 4 6 0.005946057 -0.000043140 0.000015930 5 6 -0.000515998 -0.000995349 -0.000961160 6 6 0.001763576 -0.001944861 0.002005512 7 1 -0.000570981 -0.001702292 -0.000367064 8 1 0.000202972 0.000650714 -0.001262613 9 1 0.000546319 -0.000687505 -0.000482121 10 1 -0.000775538 0.001262366 -0.000685923 11 1 0.002411470 0.002332314 0.000491209 12 1 0.000291486 -0.000100526 0.000157310 13 35 -0.561289815 0.810741908 0.373335033 14 1 0.014480239 -0.021841904 -0.011873692 15 1 0.003078241 -0.002155765 -0.007960978 16 1 0.001595966 0.000653745 0.000361909 ------------------------------------------------------------------- Cartesian Forces: Max 0.810741908 RMS 0.202182825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.054113249 RMS 0.112291886 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00491 0.00599 0.01323 0.02577 0.03025 Eigenvalues --- 0.04005 0.04654 0.04821 0.05101 0.05262 Eigenvalues --- 0.05684 0.06147 0.07143 0.07560 0.07703 Eigenvalues --- 0.07875 0.07950 0.08749 0.10765 0.11744 Eigenvalues --- 0.11894 0.12699 0.14870 0.16835 0.19410 Eigenvalues --- 0.22498 0.27801 0.27947 0.28028 0.29338 Eigenvalues --- 0.33837 0.33911 0.34003 0.34040 0.34087 Eigenvalues --- 0.34120 0.34317 0.34538 0.34563 0.40584 Eigenvalues --- 0.42132 1.49878 RFO step: Lambda=-5.55037777D-01 EMin= 4.91281902D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.02612826 RMS(Int)= 0.00985274 Iteration 2 RMS(Cart)= 0.00927685 RMS(Int)= 0.00007343 Iteration 3 RMS(Cart)= 0.00003285 RMS(Int)= 0.00006809 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90154 0.03755 0.00000 0.02547 0.02552 2.92706 R2 2.91102 -0.00028 0.00000 -0.00043 -0.00043 2.91059 R3 2.06390 0.00543 0.00000 0.00345 0.00345 2.06734 R4 2.07326 -0.00163 0.00000 -0.00104 -0.00104 2.07222 R5 2.66960 0.06383 0.00000 0.03716 0.03719 2.70679 R6 2.52229 1.05411 0.00000 0.29334 0.29334 2.81563 R7 2.07481 0.00909 0.00000 0.00581 0.00581 2.08062 R8 2.68964 0.00470 0.00000 0.00298 0.00297 2.69261 R9 2.88765 0.00089 0.00000 0.00057 0.00053 2.88818 R10 2.07606 0.00118 0.00000 0.00075 0.00075 2.07682 R11 2.06431 0.00034 0.00000 0.00021 0.00021 2.06453 R12 2.91035 0.00154 0.00000 0.00066 0.00062 2.91097 R13 2.07263 0.00098 0.00000 0.00063 0.00063 2.07326 R14 2.07128 0.00077 0.00000 0.00049 0.00049 2.07177 R15 2.06798 0.00039 0.00000 0.00025 0.00025 2.06823 R16 2.07184 0.00015 0.00000 0.00010 0.00010 2.07193 A1 1.93003 0.00323 0.00000 0.00203 0.00206 1.93209 A2 1.86219 0.00894 0.00000 0.00762 0.00764 1.86982 A3 1.90497 -0.00669 0.00000 -0.00497 -0.00499 1.89998 A4 1.92837 -0.00848 0.00000 -0.00686 -0.00687 1.92150 A5 1.95622 0.00287 0.00000 0.00228 0.00227 1.95849 A6 1.87895 0.00033 0.00000 0.00009 0.00010 1.87904 A7 1.93304 -0.03054 0.00000 -0.02243 -0.02244 1.91061 A8 1.92144 0.02774 0.00000 0.02246 0.02253 1.94397 A9 1.92698 -0.01699 0.00000 -0.01565 -0.01584 1.91114 A10 1.94199 0.01851 0.00000 0.01606 0.01611 1.95810 A11 1.80365 0.00140 0.00000 -0.00169 -0.00214 1.80151 A12 1.93413 -0.00275 0.00000 -0.00102 -0.00092 1.93321 A13 1.98741 0.00177 0.00000 0.00198 0.00202 1.98944 A14 1.94803 -0.00573 0.00000 -0.00416 -0.00423 1.94380 A15 1.91579 0.00136 0.00000 0.00113 0.00115 1.91695 A16 1.83446 0.00378 0.00000 0.00277 0.00279 1.83725 A17 1.92499 0.00504 0.00000 0.00369 0.00373 1.92871 A18 1.95498 -0.00311 0.00000 -0.00241 -0.00240 1.95257 A19 1.88255 -0.00131 0.00000 -0.00099 -0.00100 1.88156 A20 1.91824 0.01434 0.00000 0.00892 0.00887 1.92711 A21 1.89508 -0.00532 0.00000 -0.00356 -0.00355 1.89154 A22 1.91549 -0.00298 0.00000 -0.00131 -0.00129 1.91420 A23 1.90842 -0.00616 0.00000 -0.00441 -0.00439 1.90402 A24 1.95339 -0.00296 0.00000 -0.00138 -0.00137 1.95202 A25 1.87183 0.00254 0.00000 0.00139 0.00137 1.87320 A26 1.90262 0.00080 0.00000 -0.00039 -0.00043 1.90219 A27 1.93229 -0.00033 0.00000 -0.00030 -0.00028 1.93201 A28 1.90957 -0.00056 0.00000 0.00016 0.00015 1.90972 A29 1.94207 -0.00435 0.00000 -0.00314 -0.00314 1.93893 A30 1.91387 0.00447 0.00000 0.00390 0.00393 1.91780 A31 1.86299 0.00005 0.00000 -0.00012 -0.00012 1.86286 D1 -0.97517 -0.01176 0.00000 -0.01115 -0.01103 -0.98620 D2 1.17997 0.01006 0.00000 0.00946 0.00946 1.18943 D3 -2.96217 0.01391 0.00000 0.01284 0.01268 -2.94948 D4 1.12265 -0.01474 0.00000 -0.01365 -0.01351 1.10914 D5 -3.00540 0.00707 0.00000 0.00696 0.00699 -2.99842 D6 -0.86435 0.01093 0.00000 0.01034 0.01021 -0.85414 D7 -3.13490 -0.01295 0.00000 -0.01198 -0.01185 3.13643 D8 -0.97977 0.00886 0.00000 0.00863 0.00864 -0.97113 D9 1.16128 0.01272 0.00000 0.01201 0.01186 1.17314 D10 0.93537 0.01109 0.00000 0.00942 0.00945 0.94482 D11 3.07723 0.00597 0.00000 0.00504 0.00505 3.08229 D12 -1.15745 0.00549 0.00000 0.00481 0.00483 -1.15262 D13 -1.12234 0.00331 0.00000 0.00301 0.00302 -1.11932 D14 1.01952 -0.00181 0.00000 -0.00137 -0.00137 1.01815 D15 3.06801 -0.00228 0.00000 -0.00160 -0.00159 3.06642 D16 3.06529 0.00679 0.00000 0.00608 0.00610 3.07139 D17 -1.07603 0.00167 0.00000 0.00170 0.00170 -1.07433 D18 0.97247 0.00120 0.00000 0.00147 0.00148 0.97394 D19 1.02998 0.01458 0.00000 0.01275 0.01268 1.04265 D20 -1.11327 -0.01237 0.00000 -0.01145 -0.01145 -1.12473 D21 3.09360 -0.01893 0.00000 -0.01709 -0.01704 3.07657 D22 -1.03898 -0.00961 0.00000 -0.00828 -0.00831 -1.04728 D23 1.10084 -0.00614 0.00000 -0.00561 -0.00564 1.09520 D24 3.12124 -0.00501 0.00000 -0.00477 -0.00477 3.11647 D25 0.97322 -0.00319 0.00000 -0.00313 -0.00315 0.97007 D26 -1.11357 -0.00096 0.00000 -0.00088 -0.00088 -1.11445 D27 3.12863 0.00070 0.00000 0.00023 0.00022 3.12886 D28 -1.16132 -0.00453 0.00000 -0.00431 -0.00432 -1.16564 D29 3.03507 -0.00229 0.00000 -0.00206 -0.00205 3.03303 D30 0.99409 -0.00063 0.00000 -0.00095 -0.00094 0.99314 D31 3.02488 -0.00425 0.00000 -0.00398 -0.00400 3.02088 D32 0.93809 -0.00202 0.00000 -0.00173 -0.00173 0.93637 D33 -1.10289 -0.00036 0.00000 -0.00062 -0.00062 -1.10352 D34 -0.92935 0.00126 0.00000 0.00108 0.00111 -0.92824 D35 -3.06534 0.00398 0.00000 0.00377 0.00380 -3.06154 D36 1.16081 0.00376 0.00000 0.00338 0.00340 1.16421 D37 1.14928 -0.00034 0.00000 -0.00058 -0.00058 1.14871 D38 -0.98670 0.00237 0.00000 0.00211 0.00211 -0.98459 D39 -3.04374 0.00215 0.00000 0.00172 0.00171 -3.04203 D40 -3.06243 -0.00302 0.00000 -0.00258 -0.00257 -3.06500 D41 1.08477 -0.00031 0.00000 0.00011 0.00012 1.08489 D42 -0.97227 -0.00052 0.00000 -0.00028 -0.00028 -0.97255 Item Value Threshold Converged? Maximum Force 1.054113 0.000450 NO RMS Force 0.112292 0.000300 NO Maximum Displacement 0.202013 0.001800 NO RMS Displacement 0.034936 0.001200 NO Predicted change in Energy=-2.521155D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007582 -0.008149 -0.008901 2 6 0 -0.007496 -0.007345 1.539957 3 8 0 1.338254 -0.010944 2.030508 4 6 0 2.110337 1.111091 1.611973 5 6 0 2.214848 1.178232 0.088670 6 6 0 0.811387 1.190814 -0.546175 7 1 0 0.872836 1.157068 -1.638388 8 1 0 0.293574 2.122059 -0.287735 9 1 0 2.758567 0.291458 -0.260149 10 1 0 2.802202 2.056917 -0.202656 11 1 0 1.669191 2.036161 2.008766 12 1 0 3.087857 0.978932 2.081598 13 35 0 -0.798406 1.136469 2.074886 14 1 0 -0.410763 -0.964961 1.904082 15 1 0 0.473696 -0.945643 -0.326172 16 1 0 -1.026606 -0.010735 -0.373475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548932 0.000000 3 O 2.435135 1.432374 0.000000 4 C 2.881234 2.396102 1.424867 0.000000 5 C 2.507796 2.906998 2.439936 1.528359 0.000000 6 C 1.540220 2.541280 2.891558 2.520165 1.540419 7 H 2.182114 3.497531 3.878359 3.478271 2.187276 8 H 2.167331 2.822315 3.318932 2.816305 2.173426 9 H 2.778634 3.313725 2.712167 2.144024 1.097120 10 H 3.480221 3.897728 3.377309 2.160126 1.096332 11 H 3.318302 2.684581 2.073796 1.099004 2.172683 12 H 3.851313 3.293528 2.010865 1.092501 2.184863 13 Br 2.510367 1.489966 2.425664 2.945458 3.609224 14 H 2.179451 1.101017 1.996294 3.278912 3.844844 15 H 1.093992 2.143452 2.678630 3.265754 2.777507 16 H 1.096570 2.167907 3.372194 3.878261 3.483424 6 7 8 9 10 6 C 0.000000 7 H 1.094461 0.000000 8 H 1.096421 1.758128 0.000000 9 H 2.163830 2.490945 3.070513 0.000000 10 H 2.198064 2.567783 2.510915 1.766934 0.000000 11 H 2.824564 3.835195 2.678361 3.062467 2.484861 12 H 3.483160 4.333168 3.837772 2.462688 2.541942 13 Br 3.076418 4.072086 2.783126 4.338029 4.358762 14 H 3.484935 4.324319 3.850954 4.038210 4.888071 15 H 2.174140 2.510502 3.073226 2.599118 3.801653 16 H 2.202672 2.563524 2.509789 3.798908 4.354784 11 12 13 14 15 11 H 0.000000 12 H 1.770776 0.000000 13 Br 2.627328 3.889461 0.000000 14 H 3.652930 4.006316 2.143700 0.000000 15 H 3.971435 4.041680 3.423232 2.399307 0.000000 16 H 4.139104 4.892406 2.713416 2.545010 1.768389 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 -0.544940 1.293495 0.742530 2 6 0 0.354890 0.036153 0.835204 3 8 0 -0.466558 -1.136227 0.884617 4 6 0 -1.310963 -1.300146 -0.251323 5 6 0 -2.267723 -0.118805 -0.409194 6 6 0 -1.481452 1.204098 -0.476991 7 1 0 -2.158442 2.063475 -0.508617 8 1 0 -0.886033 1.237237 -1.397054 9 1 0 -2.935045 -0.095436 0.461327 10 1 0 -2.893960 -0.267046 -1.296773 11 1 0 -0.699228 -1.423700 -1.155936 12 1 0 -1.845944 -2.237032 -0.079282 13 35 0 1.337736 -0.012094 -0.283584 14 1 0 0.870073 0.023793 1.808175 15 1 0 -1.131872 1.338437 1.664651 16 1 0 0.093307 2.184613 0.710649 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3860642 1.5090705 1.3216420 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 584.6276773843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.12D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152939/Gau-3336.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.002785 0.017453 -0.001067 Ang= 2.03 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.72677173 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008019100 -0.014649789 -0.010703837 2 6 0.222699272 -0.335991395 -0.163132944 3 8 0.024307937 -0.014801762 0.001772811 4 6 0.001659165 -0.000524711 -0.000976149 5 6 -0.000222000 -0.000508069 -0.001236710 6 6 0.001150843 -0.002140763 0.003272435 7 1 -0.000329592 -0.001369931 -0.000550916 8 1 0.000120575 0.000809523 -0.000658178 9 1 0.000799485 -0.000310191 -0.000493632 10 1 -0.000645096 0.001060915 -0.000807608 11 1 0.001500787 0.001839443 0.000257596 12 1 0.000494000 -0.000370376 0.000203772 13 35 -0.271526661 0.374299468 0.185176951 14 1 0.009304371 -0.007120489 -0.007636926 15 1 0.001753364 -0.001223405 -0.003737218 16 1 0.000914451 0.001001531 -0.000749446 ------------------------------------------------------------------- Cartesian Forces: Max 0.374299468 RMS 0.095598240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.497959102 RMS 0.053034054 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.25D-01 DEPred=-2.52D-01 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.1022D-01 Trust test= 8.91D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03575244 RMS(Int)= 0.04078554 Iteration 2 RMS(Cart)= 0.02001792 RMS(Int)= 0.01957966 Iteration 3 RMS(Cart)= 0.01834892 RMS(Int)= 0.00040963 Iteration 4 RMS(Cart)= 0.00007307 RMS(Int)= 0.00040618 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92706 0.01518 0.05104 0.00000 0.05132 2.97837 R2 2.91059 -0.00148 -0.00085 0.00000 -0.00082 2.90977 R3 2.06734 0.00287 0.00689 0.00000 0.00689 2.07424 R4 2.07222 -0.00061 -0.00208 0.00000 -0.00208 2.07014 R5 2.70679 0.02625 0.07438 0.00000 0.07458 2.78138 R6 2.81563 0.49796 0.58667 0.00000 0.58667 3.40230 R7 2.08062 0.00026 0.01163 0.00000 0.01163 2.09225 R8 2.69261 0.00303 0.00595 0.00000 0.00594 2.69854 R9 2.88818 0.00059 0.00106 0.00000 0.00078 2.88896 R10 2.07682 0.00103 0.00151 0.00000 0.00151 2.07832 R11 2.06453 0.00058 0.00043 0.00000 0.00043 2.06496 R12 2.91097 -0.00059 0.00124 0.00000 0.00102 2.91199 R13 2.07326 0.00081 0.00125 0.00000 0.00125 2.07451 R14 2.07177 0.00072 0.00099 0.00000 0.00099 2.07275 R15 2.06823 0.00057 0.00050 0.00000 0.00050 2.06873 R16 2.07193 0.00048 0.00019 0.00000 0.00019 2.07213 A1 1.93209 0.00177 0.00413 0.00000 0.00432 1.93641 A2 1.86982 0.00422 0.01527 0.00000 0.01536 1.88518 A3 1.89998 -0.00270 -0.00997 0.00000 -0.01009 1.88989 A4 1.92150 -0.00427 -0.01375 0.00000 -0.01384 1.90766 A5 1.95849 0.00078 0.00454 0.00000 0.00448 1.96296 A6 1.87904 0.00033 0.00019 0.00000 0.00026 1.87931 A7 1.91061 -0.01393 -0.04487 0.00000 -0.04488 1.86573 A8 1.94397 0.01554 0.04506 0.00000 0.04543 1.98939 A9 1.91114 -0.00944 -0.03168 0.00000 -0.03278 1.87837 A10 1.95810 0.00829 0.03222 0.00000 0.03242 1.99053 A11 1.80151 -0.00045 -0.00428 0.00000 -0.00696 1.79454 A12 1.93321 -0.00195 -0.00184 0.00000 -0.00123 1.93198 A13 1.98944 0.00054 0.00405 0.00000 0.00431 1.99375 A14 1.94380 -0.00296 -0.00847 0.00000 -0.00890 1.93490 A15 1.91695 0.00098 0.00231 0.00000 0.00245 1.91940 A16 1.83725 0.00190 0.00558 0.00000 0.00570 1.84294 A17 1.92871 0.00248 0.00746 0.00000 0.00764 1.93635 A18 1.95257 -0.00172 -0.00481 0.00000 -0.00478 1.94779 A19 1.88156 -0.00064 -0.00200 0.00000 -0.00203 1.87952 A20 1.92711 0.00558 0.01773 0.00000 0.01740 1.94451 A21 1.89154 -0.00228 -0.00709 0.00000 -0.00702 1.88452 A22 1.91420 -0.00055 -0.00258 0.00000 -0.00243 1.91177 A23 1.90402 -0.00257 -0.00878 0.00000 -0.00866 1.89536 A24 1.95202 -0.00135 -0.00274 0.00000 -0.00268 1.94934 A25 1.87320 0.00094 0.00274 0.00000 0.00264 1.87584 A26 1.90219 0.00064 -0.00086 0.00000 -0.00110 1.90109 A27 1.93201 -0.00046 -0.00055 0.00000 -0.00042 1.93159 A28 1.90972 -0.00021 0.00030 0.00000 0.00026 1.90998 A29 1.93893 -0.00227 -0.00628 0.00000 -0.00629 1.93264 A30 1.91780 0.00219 0.00786 0.00000 0.00800 1.92580 A31 1.86286 0.00014 -0.00024 0.00000 -0.00026 1.86260 D1 -0.98620 -0.00596 -0.02206 0.00000 -0.02136 -1.00756 D2 1.18943 0.00551 0.01892 0.00000 0.01894 1.20837 D3 -2.94948 0.00695 0.02537 0.00000 0.02441 -2.92507 D4 1.10914 -0.00752 -0.02701 0.00000 -0.02617 1.08297 D5 -2.99842 0.00395 0.01397 0.00000 0.01413 -2.98428 D6 -0.85414 0.00539 0.02042 0.00000 0.01960 -0.83454 D7 3.13643 -0.00627 -0.02371 0.00000 -0.02294 3.11349 D8 -0.97113 0.00520 0.01727 0.00000 0.01736 -0.95377 D9 1.17314 0.00664 0.02372 0.00000 0.02283 1.19597 D10 0.94482 0.00550 0.01890 0.00000 0.01903 0.96385 D11 3.08229 0.00279 0.01011 0.00000 0.01018 3.09246 D12 -1.15262 0.00257 0.00966 0.00000 0.00977 -1.14285 D13 -1.11932 0.00186 0.00605 0.00000 0.00611 -1.11321 D14 1.01815 -0.00085 -0.00274 0.00000 -0.00274 1.01541 D15 3.06642 -0.00107 -0.00319 0.00000 -0.00315 3.06328 D16 3.07139 0.00384 0.01219 0.00000 0.01226 3.08365 D17 -1.07433 0.00113 0.00340 0.00000 0.00341 -1.07092 D18 0.97394 0.00091 0.00296 0.00000 0.00300 0.97695 D19 1.04265 0.00732 0.02535 0.00000 0.02490 1.06756 D20 -1.12473 -0.00833 -0.02291 0.00000 -0.02298 -1.14770 D21 3.07657 -0.00986 -0.03408 0.00000 -0.03364 3.04292 D22 -1.04728 -0.00512 -0.01662 0.00000 -0.01677 -1.06405 D23 1.09520 -0.00330 -0.01128 0.00000 -0.01143 1.08377 D24 3.11647 -0.00256 -0.00955 0.00000 -0.00956 3.10691 D25 0.97007 -0.00159 -0.00630 0.00000 -0.00640 0.96367 D26 -1.11445 -0.00036 -0.00175 0.00000 -0.00172 -1.11616 D27 3.12886 0.00011 0.00045 0.00000 0.00043 3.12928 D28 -1.16564 -0.00254 -0.00863 0.00000 -0.00869 -1.17433 D29 3.03303 -0.00131 -0.00409 0.00000 -0.00401 3.02902 D30 0.99314 -0.00084 -0.00189 0.00000 -0.00186 0.99128 D31 3.02088 -0.00227 -0.00800 0.00000 -0.00811 3.01277 D32 0.93637 -0.00104 -0.00345 0.00000 -0.00343 0.93293 D33 -1.10352 -0.00057 -0.00125 0.00000 -0.00129 -1.10480 D34 -0.92824 0.00075 0.00223 0.00000 0.00244 -0.92580 D35 -3.06154 0.00236 0.00760 0.00000 0.00775 -3.05378 D36 1.16421 0.00221 0.00680 0.00000 0.00694 1.17116 D37 1.14871 -0.00027 -0.00115 0.00000 -0.00113 1.14757 D38 -0.98459 0.00134 0.00422 0.00000 0.00418 -0.98041 D39 -3.04203 0.00119 0.00342 0.00000 0.00337 -3.03866 D40 -3.06500 -0.00159 -0.00513 0.00000 -0.00503 -3.07003 D41 1.08489 0.00003 0.00024 0.00000 0.00028 1.08517 D42 -0.97255 -0.00012 -0.00056 0.00000 -0.00053 -0.97307 Item Value Threshold Converged? Maximum Force 0.497959 0.000450 NO RMS Force 0.053034 0.000300 NO Maximum Displacement 0.423039 0.001800 NO RMS Displacement 0.070698 0.001200 NO Predicted change in Energy=-3.523867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023359 -0.023011 -0.026733 2 6 0 -0.023180 -0.019861 1.548664 3 8 0 1.371811 -0.030911 2.017912 4 6 0 2.137244 1.102639 1.607564 5 6 0 2.219400 1.181104 0.083018 6 6 0 0.817392 1.185235 -0.556441 7 1 0 0.889352 1.151772 -1.648287 8 1 0 0.285848 2.110366 -0.303542 9 1 0 2.763890 0.296798 -0.272874 10 1 0 2.800273 2.064836 -0.208002 11 1 0 1.701173 2.021687 2.025603 12 1 0 3.124151 0.969042 2.057253 13 35 0 -1.022269 1.304277 2.248659 14 1 0 -0.399929 -1.008541 1.874847 15 1 0 0.514556 -0.949872 -0.349944 16 1 0 -1.006012 -0.044137 -0.400909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576088 0.000000 3 O 2.449277 1.471840 0.000000 4 C 2.899400 2.435345 1.428008 0.000000 5 C 2.506897 2.935916 2.435406 1.528773 0.000000 6 C 1.539785 2.567155 2.900635 2.536089 1.540957 7 H 2.181627 3.525044 3.882334 3.487149 2.183415 8 H 2.167214 2.839724 3.339690 2.845260 2.179811 9 H 2.770085 3.344553 2.700551 2.139652 1.097782 10 H 3.478968 3.924758 3.374515 2.159099 1.096854 11 H 3.347824 2.714549 2.078869 1.099801 2.179168 12 H 3.865498 3.338005 2.017956 1.092728 2.182006 13 Br 2.834156 1.800420 2.750925 3.230198 3.900460 14 H 2.183220 1.107169 2.028618 3.311460 3.855656 15 H 1.097639 2.181466 2.680693 3.267683 2.763151 16 H 1.095472 2.183434 3.391889 3.902450 3.484061 6 7 8 9 10 6 C 0.000000 7 H 1.094726 0.000000 8 H 1.096524 1.758254 0.000000 9 H 2.158375 2.477223 3.070938 0.000000 10 H 2.197026 2.561196 2.516652 1.769602 0.000000 11 H 2.854412 3.861770 2.726889 3.063920 2.489754 12 H 3.492745 4.331136 3.864186 2.451773 2.537132 13 Br 3.356652 4.343240 2.979040 4.659200 4.607110 14 H 3.493663 4.329165 3.865649 4.040590 4.901551 15 H 2.166340 2.498614 3.069122 2.572864 3.785910 16 H 2.204620 2.564869 2.514013 3.787452 4.355776 11 12 13 14 15 11 H 0.000000 12 H 1.770291 0.000000 13 Br 2.825166 4.164350 0.000000 14 H 3.690479 4.045151 2.424081 0.000000 15 H 3.985152 4.035692 3.767726 2.406122 0.000000 16 H 4.181439 4.911958 2.972994 2.544892 1.770616 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 -0.757762 1.311324 0.746141 2 6 0 0.184370 0.060929 0.927671 3 8 0 -0.680381 -1.130086 0.926381 4 6 0 -1.417228 -1.318112 -0.282301 5 6 0 -2.350450 -0.135099 -0.540614 6 6 0 -1.578406 1.198457 -0.551835 7 1 0 -2.266921 2.044049 -0.648508 8 1 0 -0.903517 1.240902 -1.415019 9 1 0 -3.090622 -0.104293 0.269523 10 1 0 -2.895440 -0.295883 -1.478816 11 1 0 -0.725755 -1.464674 -1.124884 12 1 0 -1.974802 -2.247766 -0.144793 13 35 0 1.537814 -0.013782 -0.257285 14 1 0 0.572643 0.081484 1.964322 15 1 0 -1.440416 1.349465 1.604826 16 1 0 -0.138781 2.214765 0.772910 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2369564 1.2470968 1.1277168 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 545.3236963528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.37D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152939/Gau-3336.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999550 0.006563 0.029177 -0.002281 Ang= 3.44 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.86606456 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005615704 0.006976024 0.011671741 2 6 0.071432442 -0.070075904 -0.043053654 3 8 -0.024962822 0.000705285 0.001754147 4 6 -0.004294639 0.000238783 -0.003332353 5 6 0.000489123 0.000348275 -0.001670744 6 6 0.000254079 -0.002023022 0.005240339 7 1 -0.000024545 -0.001158558 -0.000769386 8 1 -0.000014334 0.000749533 0.000471128 9 1 0.001282825 0.000441170 -0.000583897 10 1 -0.000456050 0.000576785 -0.001013043 11 1 -0.000196666 0.000489180 0.000043495 12 1 0.000536391 -0.001187804 0.000370143 13 35 -0.039272342 0.051152189 0.027928060 14 1 0.001369803 0.011746959 0.001480758 15 1 -0.000556988 -0.000409738 0.003609663 16 1 0.000029428 0.001430844 -0.002146397 ------------------------------------------------------------------- Cartesian Forces: Max 0.071432442 RMS 0.019302424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070271002 RMS 0.008377658 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.799 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.33032. Iteration 1 RMS(Cart)= 0.04425595 RMS(Int)= 0.06115098 Iteration 2 RMS(Cart)= 0.02018026 RMS(Int)= 0.03994570 Iteration 3 RMS(Cart)= 0.01991282 RMS(Int)= 0.01875536 Iteration 4 RMS(Cart)= 0.01760372 RMS(Int)= 0.00082978 Iteration 5 RMS(Cart)= 0.00005749 RMS(Int)= 0.00082900 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97837 -0.01508 0.06827 0.00000 0.06885 3.04722 R2 2.90977 -0.00358 -0.00109 0.00000 -0.00105 2.90872 R3 2.07424 -0.00096 0.00917 0.00000 0.00917 2.08341 R4 2.07014 0.00067 -0.00276 0.00000 -0.00276 2.06738 R5 2.78138 -0.02470 0.09922 0.00000 0.09962 2.88099 R6 3.40230 0.07027 0.78046 0.00000 0.78046 4.18276 R7 2.09225 -0.01052 0.01547 0.00000 0.01547 2.10771 R8 2.69854 0.00140 0.00790 0.00000 0.00789 2.70644 R9 2.88896 0.00030 0.00104 0.00000 0.00046 2.88942 R10 2.07832 0.00051 0.00201 0.00000 0.00201 2.08033 R11 2.06496 0.00078 0.00057 0.00000 0.00057 2.06553 R12 2.91199 -0.00314 0.00135 0.00000 0.00089 2.91287 R13 2.07451 0.00047 0.00166 0.00000 0.00166 2.07617 R14 2.07275 0.00049 0.00131 0.00000 0.00131 2.07406 R15 2.06873 0.00080 0.00067 0.00000 0.00067 2.06940 R16 2.07213 0.00074 0.00026 0.00000 0.00026 2.07239 A1 1.93641 -0.00073 0.00574 0.00000 0.00620 1.94261 A2 1.88518 -0.00332 0.02043 0.00000 0.02058 1.90576 A3 1.88989 0.00307 -0.01342 0.00000 -0.01367 1.87622 A4 1.90766 0.00250 -0.01841 0.00000 -0.01863 1.88904 A5 1.96296 -0.00185 0.00596 0.00000 0.00582 1.96878 A6 1.87931 0.00026 0.00035 0.00000 0.00050 1.87981 A7 1.86573 0.00947 -0.05970 0.00000 -0.05959 1.80614 A8 1.98939 -0.00346 0.06043 0.00000 0.06092 2.05031 A9 1.87837 0.00393 -0.04361 0.00000 -0.04569 1.83268 A10 1.99053 -0.00430 0.04313 0.00000 0.04320 2.03372 A11 1.79454 -0.00274 -0.00927 0.00000 -0.01468 1.77987 A12 1.93198 -0.00217 -0.00164 0.00000 -0.00029 1.93168 A13 1.99375 -0.00308 0.00574 0.00000 0.00631 2.00006 A14 1.93490 0.00244 -0.01184 0.00000 -0.01265 1.92225 A15 1.91940 -0.00039 0.00326 0.00000 0.00355 1.92294 A16 1.84294 -0.00163 0.00758 0.00000 0.00778 1.85072 A17 1.93635 -0.00126 0.01016 0.00000 0.01049 1.94685 A18 1.94779 0.00027 -0.00636 0.00000 -0.00628 1.94152 A19 1.87952 0.00051 -0.00270 0.00000 -0.00277 1.87675 A20 1.94451 -0.00642 0.02314 0.00000 0.02240 1.96690 A21 1.88452 0.00168 -0.00933 0.00000 -0.00915 1.87537 A22 1.91177 0.00299 -0.00324 0.00000 -0.00293 1.90883 A23 1.89536 0.00258 -0.01153 0.00000 -0.01126 1.88410 A24 1.94934 0.00070 -0.00356 0.00000 -0.00343 1.94591 A25 1.87584 -0.00132 0.00351 0.00000 0.00330 1.87915 A26 1.90109 0.00096 -0.00146 0.00000 -0.00196 1.89913 A27 1.93159 -0.00072 -0.00056 0.00000 -0.00030 1.93129 A28 1.90998 -0.00017 0.00034 0.00000 0.00028 1.91026 A29 1.93264 0.00038 -0.00837 0.00000 -0.00839 1.92424 A30 1.92580 -0.00099 0.01065 0.00000 0.01095 1.93675 A31 1.86260 0.00049 -0.00034 0.00000 -0.00038 1.86223 D1 -1.00756 0.00088 -0.02842 0.00000 -0.02700 -1.03456 D2 1.20837 0.00022 0.02520 0.00000 0.02534 1.23372 D3 -2.92507 -0.00197 0.03247 0.00000 0.03046 -2.89461 D4 1.08297 0.00142 -0.03481 0.00000 -0.03311 1.04986 D5 -2.98428 0.00077 0.01880 0.00000 0.01924 -2.96504 D6 -0.83454 -0.00142 0.02608 0.00000 0.02436 -0.81019 D7 3.11349 0.00159 -0.03052 0.00000 -0.02898 3.08451 D8 -0.95377 0.00093 0.02310 0.00000 0.02336 -0.93040 D9 1.19597 -0.00126 0.03037 0.00000 0.02848 1.22445 D10 0.96385 -0.00249 0.02531 0.00000 0.02556 0.98940 D11 3.09246 -0.00184 0.01354 0.00000 0.01366 3.10612 D12 -1.14285 -0.00177 0.01299 0.00000 0.01319 -1.12966 D13 -1.11321 0.00047 0.00813 0.00000 0.00826 -1.10495 D14 1.01541 0.00112 -0.00364 0.00000 -0.00364 1.01177 D15 3.06328 0.00120 -0.00418 0.00000 -0.00410 3.05917 D16 3.08365 -0.00036 0.01631 0.00000 0.01646 3.10011 D17 -1.07092 0.00029 0.00454 0.00000 0.00456 -1.06636 D18 0.97695 0.00036 0.00400 0.00000 0.00410 0.98104 D19 1.06756 -0.00258 0.03313 0.00000 0.03218 1.09973 D20 -1.14770 -0.00243 -0.03056 0.00000 -0.03082 -1.17853 D21 3.04292 0.00420 -0.04475 0.00000 -0.04345 2.99947 D22 -1.06405 0.00130 -0.02231 0.00000 -0.02253 -1.08658 D23 1.08377 0.00110 -0.01520 0.00000 -0.01543 1.06834 D24 3.10691 0.00063 -0.01272 0.00000 -0.01270 3.09421 D25 0.96367 0.00090 -0.00851 0.00000 -0.00871 0.95496 D26 -1.11616 0.00046 -0.00229 0.00000 -0.00222 -1.11838 D27 3.12928 -0.00053 0.00057 0.00000 0.00051 3.12979 D28 -1.17433 0.00057 -0.01156 0.00000 -0.01164 -1.18597 D29 3.02902 0.00014 -0.00533 0.00000 -0.00515 3.02387 D30 0.99128 -0.00086 -0.00248 0.00000 -0.00242 0.98886 D31 3.01277 0.00060 -0.01079 0.00000 -0.01100 3.00178 D32 0.93293 0.00016 -0.00456 0.00000 -0.00450 0.92843 D33 -1.10480 -0.00083 -0.00171 0.00000 -0.00177 -1.10658 D34 -0.92580 0.00027 0.00325 0.00000 0.00365 -0.92215 D35 -3.05378 0.00029 0.01032 0.00000 0.01061 -3.04317 D36 1.17116 0.00006 0.00924 0.00000 0.00950 1.18065 D37 1.14757 0.00013 -0.00151 0.00000 -0.00148 1.14610 D38 -0.98041 0.00015 0.00556 0.00000 0.00548 -0.97493 D39 -3.03866 -0.00009 0.00448 0.00000 0.00437 -3.03429 D40 -3.07003 0.00056 -0.00669 0.00000 -0.00649 -3.07652 D41 1.08517 0.00058 0.00038 0.00000 0.00047 1.08564 D42 -0.97307 0.00035 -0.00070 0.00000 -0.00064 -0.97372 Item Value Threshold Converged? Maximum Force 0.070271 0.000450 NO RMS Force 0.008378 0.000300 NO Maximum Displacement 0.597247 0.001800 NO RMS Displacement 0.095788 0.001200 NO Predicted change in Energy=-1.834226D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045226 -0.039670 -0.050124 2 6 0 -0.045983 -0.031187 1.559793 3 8 0 1.413869 -0.053100 1.998678 4 6 0 2.173652 1.093348 1.599255 5 6 0 2.227815 1.183578 0.073865 6 6 0 0.828365 1.178227 -0.572284 7 1 0 0.914780 1.143059 -1.663381 8 1 0 0.280301 2.096444 -0.329039 9 1 0 2.771834 0.300845 -0.289294 10 1 0 2.802109 2.072169 -0.218032 11 1 0 1.746356 2.005568 2.043295 12 1 0 3.171693 0.957000 2.023560 13 35 0 -1.338318 1.499379 2.501321 14 1 0 -0.385925 -1.057160 1.835170 15 1 0 0.568295 -0.952866 -0.378693 16 1 0 -0.977010 -0.084211 -0.437304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.612522 0.000000 3 O 2.463931 1.524555 0.000000 4 C 2.921366 2.488557 1.432184 0.000000 5 C 2.505075 2.975533 2.428330 1.529015 0.000000 6 C 1.539230 2.602483 2.910125 2.555891 1.541427 7 H 2.181185 3.562411 3.884657 3.497431 2.178010 8 H 2.167033 2.863732 3.365082 2.882585 2.188256 9 H 2.758177 3.386659 2.684057 2.133659 1.098663 10 H 3.476846 3.961868 3.370131 2.157679 1.097548 11 H 3.385151 2.755834 2.085821 1.100862 2.187721 12 H 3.881792 3.397798 2.027527 1.093029 2.177970 13 Br 3.285230 2.213422 3.199590 3.648632 4.325457 14 H 2.185295 1.115354 2.067397 3.351384 3.867136 15 H 1.102491 2.232613 2.678893 3.267482 2.742847 16 H 1.094011 2.204092 3.413397 3.932034 3.484177 6 7 8 9 10 6 C 0.000000 7 H 1.095079 0.000000 8 H 1.096660 1.758401 0.000000 9 H 2.151035 2.458880 3.071399 0.000000 10 H 2.195515 2.552310 2.524366 1.773015 0.000000 11 H 2.892828 3.895496 2.790259 3.065723 2.496528 12 H 3.504073 4.326871 3.897846 2.437154 2.530796 13 Br 3.774215 4.748490 3.314717 5.110515 4.986593 14 H 3.502469 4.332743 3.882380 4.040911 4.916492 15 H 2.155614 2.482615 3.063282 2.536802 3.763850 16 H 2.207114 2.566774 2.519486 3.771473 4.356581 11 12 13 14 15 11 H 0.000000 12 H 1.769596 0.000000 13 Br 3.159309 4.567563 0.000000 14 H 3.737678 4.092552 2.808327 0.000000 15 H 4.000773 4.024436 4.235937 2.413007 0.000000 16 H 4.235242 4.934745 3.357651 2.541682 1.773687 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 -1.028230 1.333375 0.725020 2 6 0 -0.029579 0.097201 0.998509 3 8 0 -0.948814 -1.118340 0.956844 4 6 0 -1.583686 -1.342506 -0.307212 5 6 0 -2.486799 -0.160123 -0.659698 6 6 0 -1.739653 1.187842 -0.632157 7 1 0 -2.441326 2.013452 -0.790970 8 1 0 -1.000006 1.243130 -1.439949 9 1 0 -3.285801 -0.119853 0.093319 10 1 0 -2.957048 -0.339380 -1.635066 11 1 0 -0.826392 -1.519193 -1.086433 12 1 0 -2.162177 -2.263155 -0.195552 13 35 0 1.813951 -0.015405 -0.221308 14 1 0 0.219591 0.161915 2.083746 15 1 0 -1.795989 1.360847 1.515765 16 1 0 -0.440947 2.253390 0.799390 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1156831 0.9740084 0.9051734 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 503.7120531287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.50D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152939/Gau-3336.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 0.009775 0.026690 -0.002795 Ang= 3.27 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.84902195 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016107216 0.023284028 0.022630846 2 6 0.065622002 -0.026119983 -0.023921991 3 8 -0.062768487 0.009290864 0.004847870 4 6 -0.008387675 0.002334685 -0.006031689 5 6 0.001853688 0.001279478 -0.002665752 6 6 -0.000912213 -0.001412176 0.007432160 7 1 0.000091518 -0.001338217 -0.000776652 8 1 0.000114077 0.000503350 0.001388817 9 1 0.001911309 0.001403912 -0.000805164 10 1 -0.000317982 -0.000145458 -0.001122565 11 1 -0.001600549 -0.001590155 -0.000199723 12 1 0.000144515 -0.002432836 0.000754604 13 35 0.029170874 -0.030104291 -0.021876708 14 1 -0.005056395 0.023579447 0.012117290 15 1 -0.003076839 -0.000411278 0.011176683 16 1 -0.000680628 0.001878628 -0.002948026 ------------------------------------------------------------------- Cartesian Forces: Max 0.065622002 RMS 0.017225195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064128398 RMS 0.011208693 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70896. Iteration 1 RMS(Cart)= 0.03747463 RMS(Int)= 0.03777345 Iteration 2 RMS(Cart)= 0.01978976 RMS(Int)= 0.01657176 Iteration 3 RMS(Cart)= 0.01554310 RMS(Int)= 0.00010151 Iteration 4 RMS(Cart)= 0.00004339 RMS(Int)= 0.00009689 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04722 -0.03598 -0.04881 0.00000 -0.04889 2.99834 R2 2.90872 -0.00531 0.00074 0.00000 0.00074 2.90946 R3 2.08341 -0.00445 -0.00650 0.00000 -0.00650 2.07691 R4 2.06738 0.00160 0.00196 0.00000 0.00196 2.06934 R5 2.88099 -0.06413 -0.07062 0.00000 -0.07068 2.81031 R6 4.18276 -0.04715 -0.55332 0.00000 -0.55332 3.62944 R7 2.10771 -0.01716 -0.01096 0.00000 -0.01096 2.09675 R8 2.70644 0.00086 -0.00559 0.00000 -0.00559 2.70084 R9 2.88942 0.00071 -0.00032 0.00000 -0.00025 2.88917 R10 2.08033 -0.00077 -0.00142 0.00000 -0.00142 2.07891 R11 2.06553 0.00072 -0.00040 0.00000 -0.00040 2.06512 R12 2.91287 -0.00420 -0.00063 0.00000 -0.00057 2.91230 R13 2.07617 0.00009 -0.00118 0.00000 -0.00118 2.07499 R14 2.07406 0.00001 -0.00093 0.00000 -0.00093 2.07313 R15 2.06940 0.00083 -0.00047 0.00000 -0.00047 2.06893 R16 2.07239 0.00066 -0.00018 0.00000 -0.00018 2.07220 A1 1.94261 -0.00293 -0.00439 0.00000 -0.00446 1.93815 A2 1.90576 -0.01029 -0.01459 0.00000 -0.01461 1.89115 A3 1.87622 0.00732 0.00969 0.00000 0.00973 1.88595 A4 1.88904 0.00855 0.01321 0.00000 0.01324 1.90227 A5 1.96878 -0.00332 -0.00413 0.00000 -0.00411 1.96467 A6 1.87981 0.00025 -0.00036 0.00000 -0.00038 1.87943 A7 1.80614 0.02672 0.04225 0.00000 0.04225 1.84839 A8 2.05031 -0.01810 -0.04319 0.00000 -0.04324 2.00707 A9 1.83268 0.01763 0.03239 0.00000 0.03266 1.86533 A10 2.03372 -0.01277 -0.03062 0.00000 -0.03062 2.00310 A11 1.77987 -0.00323 0.01040 0.00000 0.01103 1.79090 A12 1.93168 -0.00490 0.00021 0.00000 0.00003 1.93171 A13 2.00006 -0.00666 -0.00447 0.00000 -0.00455 1.99551 A14 1.92225 0.00814 0.00897 0.00000 0.00907 1.93131 A15 1.92294 -0.00239 -0.00251 0.00000 -0.00255 1.92039 A16 1.85072 -0.00526 -0.00551 0.00000 -0.00554 1.84518 A17 1.94685 -0.00424 -0.00744 0.00000 -0.00748 1.93937 A18 1.94152 0.00195 0.00445 0.00000 0.00444 1.94596 A19 1.87675 0.00157 0.00197 0.00000 0.00197 1.87872 A20 1.96690 -0.01542 -0.01588 0.00000 -0.01579 1.95111 A21 1.87537 0.00457 0.00649 0.00000 0.00647 1.88184 A22 1.90883 0.00574 0.00208 0.00000 0.00204 1.91088 A23 1.88410 0.00641 0.00798 0.00000 0.00795 1.89205 A24 1.94591 0.00238 0.00243 0.00000 0.00241 1.94833 A25 1.87915 -0.00314 -0.00234 0.00000 -0.00232 1.87683 A26 1.89913 0.00143 0.00139 0.00000 0.00145 1.90058 A27 1.93129 -0.00111 0.00021 0.00000 0.00018 1.93147 A28 1.91026 -0.00019 -0.00020 0.00000 -0.00019 1.91007 A29 1.92424 0.00217 0.00595 0.00000 0.00595 1.93020 A30 1.93675 -0.00326 -0.00776 0.00000 -0.00780 1.92895 A31 1.86223 0.00088 0.00027 0.00000 0.00027 1.86250 D1 -1.03456 0.00483 0.01914 0.00000 0.01899 -1.01557 D2 1.23372 -0.00251 -0.01797 0.00000 -0.01799 1.21573 D3 -2.89461 -0.00685 -0.02160 0.00000 -0.02137 -2.91598 D4 1.04986 0.00699 0.02347 0.00000 0.02328 1.07315 D5 -2.96504 -0.00035 -0.01364 0.00000 -0.01370 -2.97874 D6 -0.81019 -0.00469 -0.01727 0.00000 -0.01707 -0.82726 D7 3.08451 0.00587 0.02055 0.00000 0.02038 3.10488 D8 -0.93040 -0.00147 -0.01656 0.00000 -0.01660 -0.94700 D9 1.22445 -0.00582 -0.02019 0.00000 -0.01998 1.20448 D10 0.98940 -0.00845 -0.01812 0.00000 -0.01815 0.97125 D11 3.10612 -0.00553 -0.00968 0.00000 -0.00970 3.09642 D12 -1.12966 -0.00523 -0.00935 0.00000 -0.00938 -1.13904 D13 -1.10495 0.00053 -0.00586 0.00000 -0.00587 -1.11082 D14 1.01177 0.00345 0.00258 0.00000 0.00258 1.01435 D15 3.05917 0.00375 0.00291 0.00000 0.00290 3.06207 D16 3.10011 -0.00343 -0.01167 0.00000 -0.01169 3.08842 D17 -1.06636 -0.00051 -0.00324 0.00000 -0.00324 -1.06960 D18 0.98104 -0.00021 -0.00290 0.00000 -0.00292 0.97813 D19 1.09973 -0.01023 -0.02281 0.00000 -0.02271 1.07702 D20 -1.17853 0.00051 0.02185 0.00000 0.02189 -1.15664 D21 2.99947 0.01581 0.03081 0.00000 0.03066 3.03013 D22 -1.08658 0.00624 0.01597 0.00000 0.01601 -1.07058 D23 1.06834 0.00480 0.01094 0.00000 0.01097 1.07931 D24 3.09421 0.00256 0.00900 0.00000 0.00901 3.10321 D25 0.95496 0.00276 0.00618 0.00000 0.00620 0.96116 D26 -1.11838 0.00095 0.00157 0.00000 0.00156 -1.11682 D27 3.12979 -0.00088 -0.00036 0.00000 -0.00035 3.12944 D28 -1.18597 0.00300 0.00825 0.00000 0.00827 -1.17770 D29 3.02387 0.00119 0.00365 0.00000 0.00363 3.02750 D30 0.98886 -0.00064 0.00172 0.00000 0.00171 0.99057 D31 3.00178 0.00255 0.00780 0.00000 0.00782 3.00960 D32 0.92843 0.00075 0.00319 0.00000 0.00318 0.93162 D33 -1.10658 -0.00108 0.00126 0.00000 0.00127 -1.10531 D34 -0.92215 -0.00015 -0.00259 0.00000 -0.00264 -0.92479 D35 -3.04317 -0.00105 -0.00752 0.00000 -0.00756 -3.05073 D36 1.18065 -0.00148 -0.00673 0.00000 -0.00677 1.17389 D37 1.14610 0.00050 0.00105 0.00000 0.00104 1.14714 D38 -0.97493 -0.00040 -0.00389 0.00000 -0.00388 -0.97881 D39 -3.03429 -0.00084 -0.00310 0.00000 -0.00308 -3.03737 D40 -3.07652 0.00202 0.00460 0.00000 0.00457 -3.07194 D41 1.08564 0.00111 -0.00033 0.00000 -0.00035 1.08530 D42 -0.97372 0.00068 0.00045 0.00000 0.00045 -0.97327 Item Value Threshold Converged? Maximum Force 0.064128 0.000450 NO RMS Force 0.011209 0.000300 NO Maximum Displacement 0.426913 0.001800 NO RMS Displacement 0.068135 0.001200 NO Predicted change in Energy=-4.526172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029992 -0.028432 -0.033922 2 6 0 -0.028994 -0.025023 1.551630 3 8 0 1.385018 -0.038528 2.012082 4 6 0 2.147668 1.099783 1.605518 5 6 0 2.221215 1.183046 0.080677 6 6 0 0.819792 1.183750 -0.560480 7 1 0 0.895777 1.150767 -1.652170 8 1 0 0.282704 2.106237 -0.309473 9 1 0 2.766240 0.299961 -0.278203 10 1 0 2.799346 2.068947 -0.209970 11 1 0 1.713408 2.016168 2.032013 12 1 0 3.138113 0.965830 2.047471 13 35 0 -1.112405 1.362007 2.320485 14 1 0 -0.394555 -1.025437 1.862503 15 1 0 0.531158 -0.950743 -0.359633 16 1 0 -0.997417 -0.056908 -0.411741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586652 0.000000 3 O 2.454044 1.487155 0.000000 4 C 2.906060 2.450704 1.429224 0.000000 5 C 2.506445 2.947299 2.433474 1.528883 0.000000 6 C 1.539620 2.577320 2.903708 2.542017 1.541125 7 H 2.181472 3.535819 3.883365 3.490325 2.181877 8 H 2.167165 2.846600 3.347347 2.856262 2.182274 9 H 2.766689 3.356670 2.695878 2.137932 1.098038 10 H 3.478407 3.935410 3.373320 2.158694 1.097056 11 H 3.358923 2.726389 2.080869 1.100110 2.181667 12 H 3.870551 3.355326 2.020725 1.092815 2.180863 13 Br 2.963381 1.920618 2.879885 3.347838 4.020173 14 H 2.184190 1.109551 2.040403 3.323477 3.859346 15 H 1.099051 2.196282 2.680717 3.267963 2.757394 16 H 1.095047 2.189448 3.398713 3.911372 3.484186 6 7 8 9 10 6 C 0.000000 7 H 1.094829 0.000000 8 H 1.096563 1.758299 0.000000 9 H 2.156252 2.471900 3.071085 0.000000 10 H 2.196603 2.558627 2.518885 1.770611 0.000000 11 H 2.865743 3.871775 2.745466 3.064461 2.491693 12 H 3.496213 4.330082 3.874154 2.447535 2.535284 13 Br 3.473489 4.456390 3.068695 4.788007 4.712193 14 H 3.496568 4.330560 3.870858 4.041031 4.906257 15 H 2.163263 2.493982 3.067470 2.562514 3.779630 16 H 2.205358 2.565410 2.515624 3.782896 4.356074 11 12 13 14 15 11 H 0.000000 12 H 1.770094 0.000000 13 Br 2.914852 4.277663 0.000000 14 H 3.704538 4.059446 2.534748 0.000000 15 H 3.990018 4.032817 3.902967 2.408405 0.000000 16 H 4.197397 4.918975 3.080845 2.544342 1.771496 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 -0.838213 1.318025 0.742072 2 6 0 0.120072 0.071253 0.953531 3 8 0 -0.760587 -1.126999 0.937430 4 6 0 -1.462908 -1.325228 -0.291444 5 6 0 -2.386873 -0.142160 -0.581478 6 6 0 -1.621782 1.195633 -0.577576 7 1 0 -2.314157 2.035541 -0.695142 8 1 0 -0.923802 1.241737 -1.422058 9 1 0 -3.148082 -0.108540 0.209167 10 1 0 -2.906214 -0.308237 -1.533441 11 1 0 -0.748121 -1.480630 -1.113132 12 1 0 -2.027360 -2.252224 -0.163698 13 35 0 1.617271 -0.014318 -0.246405 14 1 0 0.464308 0.104741 2.007801 15 1 0 -1.550010 1.353279 1.578741 16 1 0 -0.228131 2.226324 0.785881 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1941850 1.1592764 1.0582388 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 532.1275827006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.42D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/152939/Gau-3336.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.002778 0.009121 -0.000855 Ang= 1.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.007004 -0.017613 0.001925 Ang= -2.18 deg. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.87245078 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009554437 0.012996053 0.016525098 2 6 0.060867473 -0.042700737 -0.030113494 3 8 -0.038638421 0.004108452 0.002405110 4 6 -0.005798798 0.000878963 -0.004179596 5 6 0.000841418 0.000633914 -0.001879043 6 6 -0.000072238 -0.001860542 0.005880509 7 1 0.000042387 -0.001176289 -0.000799893 8 1 0.000011567 0.000674583 0.000808176 9 1 0.001469399 0.000723764 -0.000653709 10 1 -0.000409380 0.000371585 -0.001061211 11 1 -0.000732723 -0.000117852 -0.000008637 12 1 0.000458283 -0.001553783 0.000457916 13 35 -0.005953858 0.009440627 0.004085846 14 1 -0.000975281 0.016370744 0.004885135 15 1 -0.001330314 -0.000343100 0.006095729 16 1 -0.000225079 0.001553617 -0.002447936 ------------------------------------------------------------------- Cartesian Forces: Max 0.060867473 RMS 0.013747032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038911975 RMS 0.006178786 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00496 0.00596 0.01357 0.02596 0.03033 Eigenvalues --- 0.03977 0.04661 0.04821 0.05067 0.05496 Eigenvalues --- 0.05677 0.06099 0.07078 0.07664 0.07774 Eigenvalues --- 0.08010 0.08174 0.08967 0.10335 0.11647 Eigenvalues --- 0.11849 0.12634 0.14589 0.16853 0.19308 Eigenvalues --- 0.22422 0.25710 0.27816 0.28031 0.28492 Eigenvalues --- 0.29528 0.33837 0.33970 0.34005 0.34040 Eigenvalues --- 0.34087 0.34120 0.34317 0.34538 0.34573 Eigenvalues --- 0.40605 0.43525 RFO step: Lambda=-1.23708237D-02 EMin= 4.96324105D-03 Quartic linear search produced a step of -0.02366. Iteration 1 RMS(Cart)= 0.02805189 RMS(Int)= 0.00142907 Iteration 2 RMS(Cart)= 0.00132825 RMS(Int)= 0.00089434 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00089434 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99834 -0.02300 -0.00047 -0.06943 -0.06942 2.92892 R2 2.90946 -0.00417 0.00001 -0.01147 -0.01148 2.89799 R3 2.07691 -0.00212 -0.00006 -0.00504 -0.00510 2.07180 R4 2.06934 0.00101 0.00002 0.00261 0.00263 2.07197 R5 2.81031 -0.03891 -0.00068 -0.07858 -0.07880 2.73151 R6 3.62944 0.01181 -0.00537 0.07904 0.07367 3.70311 R7 2.09675 -0.01307 -0.00011 -0.03565 -0.03576 2.06099 R8 2.70084 0.00115 -0.00005 0.00155 0.00153 2.70237 R9 2.88917 0.00034 0.00000 0.00084 0.00037 2.88954 R10 2.07891 0.00019 -0.00001 0.00075 0.00074 2.07964 R11 2.06512 0.00079 0.00000 0.00225 0.00225 2.06737 R12 2.91230 -0.00365 -0.00001 -0.01020 -0.01070 2.90161 R13 2.07499 0.00036 -0.00001 0.00117 0.00116 2.07615 R14 2.07313 0.00037 -0.00001 0.00116 0.00115 2.07429 R15 2.06893 0.00084 0.00000 0.00241 0.00241 2.07133 R16 2.07220 0.00074 0.00000 0.00213 0.00213 2.07433 A1 1.93815 -0.00149 -0.00004 0.00082 0.00111 1.93926 A2 1.89115 -0.00569 -0.00014 -0.04966 -0.04955 1.84160 A3 1.88595 0.00462 0.00009 0.02648 0.02640 1.91235 A4 1.90227 0.00457 0.00013 0.02271 0.02246 1.92473 A5 1.96467 -0.00244 -0.00004 -0.01051 -0.01077 1.95390 A6 1.87943 0.00025 0.00000 0.00824 0.00856 1.88799 A7 1.84839 0.01588 0.00041 0.07185 0.07167 1.92006 A8 2.00707 -0.00904 -0.00042 -0.05006 -0.04957 1.95749 A9 1.86533 0.00846 0.00031 0.07409 0.07168 1.93701 A10 2.00310 -0.00737 -0.00030 -0.04795 -0.04802 1.95508 A11 1.79090 -0.00315 0.00009 0.01989 0.01394 1.80483 A12 1.93171 -0.00274 0.00001 -0.04945 -0.04831 1.88340 A13 1.99551 -0.00430 -0.00004 -0.02199 -0.02156 1.97395 A14 1.93131 0.00429 0.00008 0.01790 0.01747 1.94878 A15 1.92039 -0.00100 -0.00002 -0.00581 -0.00580 1.91459 A16 1.84518 -0.00282 -0.00005 -0.01382 -0.01358 1.83160 A17 1.93937 -0.00232 -0.00007 -0.00403 -0.00377 1.93560 A18 1.94596 0.00086 0.00004 0.00046 0.00045 1.94641 A19 1.87872 0.00088 0.00002 0.00443 0.00436 1.88309 A20 1.95111 -0.00969 -0.00016 -0.02344 -0.02412 1.92699 A21 1.88184 0.00276 0.00006 0.01194 0.01212 1.89396 A22 1.91088 0.00397 0.00002 0.00839 0.00842 1.91930 A23 1.89205 0.00398 0.00008 0.01655 0.01677 1.90882 A24 1.94833 0.00128 0.00002 -0.00846 -0.00821 1.94012 A25 1.87683 -0.00196 -0.00002 -0.00341 -0.00354 1.87329 A26 1.90058 0.00109 0.00001 0.01276 0.01211 1.91269 A27 1.93147 -0.00083 0.00000 -0.00614 -0.00585 1.92562 A28 1.91007 -0.00017 0.00000 -0.00432 -0.00421 1.90585 A29 1.93020 0.00107 0.00006 0.00197 0.00206 1.93226 A30 1.92895 -0.00185 -0.00007 -0.00978 -0.00946 1.91949 A31 1.86250 0.00062 0.00000 0.00498 0.00486 1.86736 D1 -1.01557 0.00248 0.00019 0.04699 0.04878 -0.96679 D2 1.21573 -0.00089 -0.00017 0.00587 0.00589 1.22162 D3 -2.91598 -0.00406 -0.00022 -0.03534 -0.03751 -2.95348 D4 1.07315 0.00361 0.00023 0.04400 0.04613 1.11928 D5 -2.97874 0.00024 -0.00013 0.00288 0.00324 -2.97550 D6 -0.82726 -0.00293 -0.00017 -0.03833 -0.04015 -0.86741 D7 3.10488 0.00336 0.00020 0.04155 0.04329 -3.13501 D8 -0.94700 -0.00001 -0.00016 0.00043 0.00040 -0.94661 D9 1.20448 -0.00318 -0.00020 -0.04078 -0.04300 1.16148 D10 0.97125 -0.00469 -0.00018 -0.04555 -0.04540 0.92585 D11 3.09642 -0.00316 -0.00009 -0.03865 -0.03863 3.05779 D12 -1.13904 -0.00300 -0.00009 -0.03882 -0.03868 -1.17772 D13 -1.11082 0.00033 -0.00006 0.00079 0.00093 -1.10989 D14 1.01435 0.00186 0.00003 0.00769 0.00771 1.02206 D15 3.06207 0.00202 0.00003 0.00752 0.00766 3.06973 D16 3.08842 -0.00152 -0.00011 -0.01816 -0.01810 3.07032 D17 -1.06960 0.00001 -0.00003 -0.01125 -0.01133 -1.08093 D18 0.97813 0.00017 -0.00003 -0.01143 -0.01138 0.96675 D19 1.07702 -0.00536 -0.00022 -0.04744 -0.04844 1.02858 D20 -1.15664 -0.00097 0.00021 -0.00497 -0.00457 -1.16120 D21 3.03013 0.00834 0.00030 0.06744 0.06831 3.09843 D22 -1.07058 0.00313 0.00015 0.02248 0.02213 -1.04845 D23 1.07931 0.00243 0.00011 0.02557 0.02526 1.10457 D24 3.10321 0.00144 0.00009 0.02041 0.02031 3.12352 D25 0.96116 0.00159 0.00006 0.01963 0.01941 0.98057 D26 -1.11682 0.00066 0.00002 0.00554 0.00558 -1.11123 D27 3.12944 -0.00068 0.00000 -0.00157 -0.00171 3.12773 D28 -1.17770 0.00147 0.00008 0.01733 0.01722 -1.16049 D29 3.02750 0.00055 0.00004 0.00325 0.00339 3.03089 D30 0.99057 -0.00080 0.00002 -0.00387 -0.00390 0.98667 D31 3.00960 0.00135 0.00008 0.01414 0.01394 3.02354 D32 0.93162 0.00043 0.00003 0.00006 0.00011 0.93173 D33 -1.10531 -0.00092 0.00001 -0.00706 -0.00718 -1.11249 D34 -0.92479 0.00013 -0.00002 0.00250 0.00285 -0.92194 D35 -3.05073 -0.00024 -0.00007 0.00053 0.00082 -3.04991 D36 1.17389 -0.00053 -0.00006 -0.00075 -0.00056 1.17332 D37 1.14714 0.00027 0.00001 0.01373 0.01375 1.16089 D38 -0.97881 -0.00010 -0.00004 0.01177 0.01172 -0.96708 D39 -3.03737 -0.00039 -0.00003 0.01049 0.01034 -3.02703 D40 -3.07194 0.00112 0.00005 0.01496 0.01503 -3.05691 D41 1.08530 0.00075 0.00000 0.01300 0.01300 1.09830 D42 -0.97327 0.00047 0.00000 0.01171 0.01162 -0.96165 Item Value Threshold Converged? Maximum Force 0.038912 0.000450 NO RMS Force 0.006179 0.000300 NO Maximum Displacement 0.111854 0.001800 NO RMS Displacement 0.028431 0.001200 NO Predicted change in Energy=-6.726338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027256 -0.024307 -0.032624 2 6 0 0.022161 -0.062995 1.516804 3 8 0 1.378563 -0.055193 2.016254 4 6 0 2.122570 1.093440 1.601421 5 6 0 2.223877 1.180242 0.078175 6 6 0 0.823917 1.178533 -0.552507 7 1 0 0.891454 1.146672 -1.646062 8 1 0 0.293487 2.103199 -0.290673 9 1 0 2.787779 0.309746 -0.284163 10 1 0 2.786981 2.077467 -0.209521 11 1 0 1.662933 2.002993 2.016808 12 1 0 3.107192 0.973558 2.062936 13 35 0 -1.053215 1.381972 2.288605 14 1 0 -0.376581 -1.009956 1.882511 15 1 0 0.503285 -0.960278 -0.347805 16 1 0 -1.004598 -0.023671 -0.403371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549919 0.000000 3 O 2.454565 1.445454 0.000000 4 C 2.882673 2.399212 1.430032 0.000000 5 C 2.507660 2.909097 2.448879 1.529078 0.000000 6 C 1.533548 2.542882 2.903144 2.516574 1.535464 7 H 2.172835 3.496095 3.885140 3.473417 2.179327 8 H 2.159571 2.834252 3.340353 2.818719 2.171244 9 H 2.792015 3.321304 2.722313 2.147582 1.098653 10 H 3.473446 3.899488 3.389094 2.165471 1.097665 11 H 3.314447 2.685227 2.077739 1.100499 2.179421 12 H 3.856568 3.300018 2.012130 1.094006 2.182256 13 Br 2.921155 1.959602 2.837810 3.262067 3.958033 14 H 2.191422 1.090630 2.002496 3.278573 3.849023 15 H 1.096351 2.124468 2.678445 3.261798 2.779159 16 H 1.096438 2.177809 3.396327 3.878957 3.479129 6 7 8 9 10 6 C 0.000000 7 H 1.096102 0.000000 8 H 1.097689 1.763403 0.000000 9 H 2.164151 2.480173 3.072134 0.000000 10 H 2.186171 2.554026 2.494947 1.769296 0.000000 11 H 2.825785 3.839933 2.685125 3.070315 2.495109 12 H 3.477916 4.323902 3.838294 2.459989 2.546608 13 Br 3.411294 4.395305 2.997740 4.745739 4.633730 14 H 3.487117 4.325481 3.855315 4.055769 4.890491 15 H 2.172376 2.505071 3.071184 2.614560 3.802931 16 H 2.193399 2.551273 2.494253 3.808871 4.339173 11 12 13 14 15 11 H 0.000000 12 H 1.774189 0.000000 13 Br 2.799465 4.186492 0.000000 14 H 3.640813 4.012924 2.518743 0.000000 15 H 3.964487 4.041254 3.854801 2.398112 0.000000 16 H 4.132839 4.897341 3.037257 2.567571 1.775959 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 -0.822460 1.309538 0.749136 2 6 0 0.072010 0.067306 0.992098 3 8 0 -0.728376 -1.135397 0.944915 4 6 0 -1.405049 -1.310403 -0.302674 5 6 0 -2.354965 -0.148942 -0.597203 6 6 0 -1.594584 1.184748 -0.569964 7 1 0 -2.285580 2.027390 -0.687938 8 1 0 -0.887110 1.230294 -1.408013 9 1 0 -3.139848 -0.136615 0.171461 10 1 0 -2.848006 -0.304253 -1.565529 11 1 0 -0.667821 -1.429332 -1.111036 12 1 0 -1.946459 -2.255466 -0.199807 13 35 0 1.585344 -0.008132 -0.250549 14 1 0 0.471065 0.065893 2.007098 15 1 0 -1.518638 1.339726 1.595546 16 1 0 -0.207343 2.216659 0.779748 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1808157 1.1958948 1.0949538 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 536.5687207381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.41D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152939/Gau-3336.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003099 0.000809 -0.002360 Ang= -0.46 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.88128082 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005244669 0.005226580 0.010611713 2 6 0.040051854 -0.020019398 -0.009233984 3 8 -0.028195795 0.004613091 -0.005875019 4 6 0.004783775 0.001827834 -0.000422802 5 6 0.000050300 -0.000404192 -0.000212795 6 6 0.000142403 -0.000197477 -0.000378313 7 1 -0.000269473 -0.000444815 -0.000089246 8 1 0.000090803 -0.000352964 -0.000078331 9 1 0.000404077 0.000530488 -0.000172414 10 1 -0.000304641 -0.000040558 0.000566088 11 1 -0.000186976 -0.001264028 -0.000187419 12 1 0.000063649 -0.000153265 -0.000139509 13 35 -0.007684280 0.007067045 0.004134278 14 1 -0.004703692 0.004273874 0.002337211 15 1 0.000111716 -0.000742313 -0.000859042 16 1 0.000890948 0.000080101 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.040051854 RMS 0.008307004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024077924 RMS 0.003258630 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 6 DE= -8.83D-03 DEPred=-6.73D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 8.4853D-01 7.9101D-01 Trust test= 1.31D+00 RLast= 2.64D-01 DXMaxT set to 7.91D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.00596 0.01325 0.02577 0.02987 Eigenvalues --- 0.03965 0.04323 0.04702 0.04849 0.05123 Eigenvalues --- 0.05619 0.06071 0.07060 0.07762 0.07771 Eigenvalues --- 0.07928 0.08108 0.08539 0.10615 0.11746 Eigenvalues --- 0.11869 0.12593 0.15563 0.17129 0.18692 Eigenvalues --- 0.20310 0.24365 0.27828 0.28331 0.28679 Eigenvalues --- 0.29484 0.33823 0.33943 0.34039 0.34075 Eigenvalues --- 0.34114 0.34227 0.34318 0.34538 0.34794 Eigenvalues --- 0.39580 0.40773 RFO step: Lambda=-4.28125827D-03 EMin= 4.82343675D-03 Quartic linear search produced a step of 0.67290. Iteration 1 RMS(Cart)= 0.02497520 RMS(Int)= 0.00216811 Iteration 2 RMS(Cart)= 0.00174358 RMS(Int)= 0.00147667 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00147666 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00147666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92892 -0.00885 -0.04671 -0.02189 -0.06789 2.86103 R2 2.89799 0.00005 -0.00772 0.00249 -0.00517 2.89282 R3 2.07180 0.00093 -0.00343 0.00749 0.00406 2.07586 R4 2.07197 -0.00084 0.00177 -0.00560 -0.00383 2.06814 R5 2.73151 -0.02408 -0.05303 -0.05947 -0.11207 2.61944 R6 3.70311 0.01106 0.04957 0.08353 0.13310 3.83621 R7 2.06099 -0.00121 -0.02406 0.00910 -0.01496 2.04603 R8 2.70237 0.00240 0.00103 0.01181 0.01280 2.71517 R9 2.88954 -0.00047 0.00025 -0.00100 -0.00145 2.88809 R10 2.07964 -0.00104 0.00049 -0.00553 -0.00504 2.07461 R11 2.06737 0.00001 0.00151 -0.00075 0.00076 2.06814 R12 2.90161 -0.00009 -0.00720 0.00679 -0.00084 2.90077 R13 2.07615 -0.00016 0.00078 -0.00110 -0.00032 2.07583 R14 2.07429 -0.00034 0.00077 -0.00207 -0.00130 2.07298 R15 2.07133 0.00009 0.00162 -0.00043 0.00119 2.07252 R16 2.07433 -0.00036 0.00143 -0.00267 -0.00124 2.07309 A1 1.93926 0.00107 0.00075 0.01034 0.01064 1.94991 A2 1.84160 -0.00048 -0.03334 0.02602 -0.00666 1.83494 A3 1.91235 0.00028 0.01777 -0.00727 0.01032 1.92267 A4 1.92473 -0.00061 0.01512 -0.01963 -0.00469 1.92004 A5 1.95390 -0.00033 -0.00725 0.00222 -0.00501 1.94889 A6 1.88799 0.00003 0.00576 -0.01101 -0.00514 1.88285 A7 1.92006 0.00427 0.04823 0.01713 0.06241 1.98247 A8 1.95749 -0.00348 -0.03336 -0.01635 -0.04854 1.90895 A9 1.93701 0.00248 0.04823 0.00359 0.04592 1.98294 A10 1.95508 -0.00069 -0.03231 0.01676 -0.01418 1.94090 A11 1.80483 0.00043 0.00938 0.04221 0.04247 1.84731 A12 1.88340 -0.00275 -0.03251 -0.06031 -0.09141 1.79199 A13 1.97395 0.00395 -0.01451 0.05269 0.03765 2.01160 A14 1.94878 -0.00092 0.01175 -0.00670 0.00302 1.95180 A15 1.91459 -0.00078 -0.00390 -0.01656 -0.01999 1.89460 A16 1.83160 0.00101 -0.00914 0.01514 0.00670 1.83830 A17 1.93560 -0.00004 -0.00253 -0.00405 -0.00590 1.92970 A18 1.94641 0.00072 0.00030 0.00941 0.00983 1.95623 A19 1.88309 0.00008 0.00293 0.00367 0.00643 1.88951 A20 1.92699 -0.00345 -0.01623 0.00409 -0.01306 1.91392 A21 1.89396 0.00154 0.00816 0.00204 0.01016 1.90412 A22 1.91930 0.00036 0.00567 -0.01222 -0.00613 1.91317 A23 1.90882 0.00063 0.01128 0.00119 0.01272 1.92155 A24 1.94012 0.00163 -0.00552 0.00408 -0.00123 1.93889 A25 1.87329 -0.00061 -0.00238 0.00075 -0.00177 1.87152 A26 1.91269 -0.00155 0.00815 -0.00212 0.00491 1.91760 A27 1.92562 -0.00016 -0.00394 -0.00140 -0.00464 1.92099 A28 1.90585 0.00074 -0.00283 -0.00339 -0.00631 1.89955 A29 1.93226 0.00127 0.00139 0.00713 0.00847 1.94073 A30 1.91949 -0.00008 -0.00637 0.00039 -0.00524 1.91424 A31 1.86736 -0.00018 0.00327 -0.00068 0.00239 1.86976 D1 -0.96679 0.00206 0.03282 0.04336 0.07884 -0.88795 D2 1.22162 0.00184 0.00396 0.06622 0.07008 1.29169 D3 -2.95348 -0.00235 -0.02524 -0.01977 -0.04743 -3.00091 D4 1.11928 0.00162 0.03104 0.04102 0.07488 1.19417 D5 -2.97550 0.00139 0.00218 0.06387 0.06612 -2.90938 D6 -0.86741 -0.00279 -0.02702 -0.02212 -0.05139 -0.91880 D7 -3.13501 0.00154 0.02913 0.03852 0.07028 -3.06473 D8 -0.94661 0.00131 0.00027 0.06138 0.06152 -0.88509 D9 1.16148 -0.00287 -0.02893 -0.02462 -0.05599 1.10549 D10 0.92585 -0.00120 -0.03055 -0.00605 -0.03591 0.88994 D11 3.05779 -0.00074 -0.02599 0.00054 -0.02509 3.03270 D12 -1.17772 -0.00060 -0.02602 -0.00313 -0.02859 -1.20631 D13 -1.10989 -0.00088 0.00063 -0.03226 -0.03123 -1.14111 D14 1.02206 -0.00042 0.00519 -0.02567 -0.02040 1.00166 D15 3.06973 -0.00029 0.00516 -0.02934 -0.02390 3.04583 D16 3.07032 -0.00028 -0.01218 -0.00634 -0.01828 3.05203 D17 -1.08093 0.00018 -0.00762 0.00026 -0.00746 -1.08839 D18 0.96675 0.00031 -0.00766 -0.00342 -0.01096 0.95579 D19 1.02858 -0.00279 -0.03260 -0.05960 -0.09442 0.93416 D20 -1.16120 -0.00097 -0.00307 -0.06353 -0.06703 -1.22823 D21 3.09843 0.00234 0.04596 -0.02438 0.02310 3.12154 D22 -1.04845 0.00152 0.01489 0.05820 0.07244 -0.97601 D23 1.10457 0.00027 0.01700 0.03662 0.05303 1.15760 D24 3.12352 0.00053 0.01367 0.04108 0.05457 -3.10509 D25 0.98057 -0.00150 0.01306 -0.03575 -0.02307 0.95750 D26 -1.11123 -0.00117 0.00376 -0.04093 -0.03704 -1.14827 D27 3.12773 -0.00153 -0.00115 -0.03614 -0.03731 3.09042 D28 -1.16049 0.00019 0.01158 -0.00676 0.00459 -1.15589 D29 3.03089 0.00052 0.00228 -0.01194 -0.00937 3.02152 D30 0.98667 0.00016 -0.00263 -0.00716 -0.00964 0.97703 D31 3.02354 -0.00037 0.00938 -0.01499 -0.00616 3.01738 D32 0.93173 -0.00003 0.00008 -0.02016 -0.02012 0.91161 D33 -1.11249 -0.00039 -0.00483 -0.01538 -0.02040 -1.13289 D34 -0.92194 -0.00061 0.00192 -0.00707 -0.00416 -0.92610 D35 -3.04991 -0.00021 0.00055 -0.00857 -0.00725 -3.05716 D36 1.17332 -0.00071 -0.00038 -0.01234 -0.01212 1.16120 D37 1.16089 -0.00043 0.00926 -0.00132 0.00819 1.16908 D38 -0.96708 -0.00003 0.00789 -0.00281 0.00510 -0.96199 D39 -3.02703 -0.00054 0.00696 -0.00658 0.00023 -3.02681 D40 -3.05691 0.00020 0.01011 0.00284 0.01331 -3.04360 D41 1.09830 0.00060 0.00875 0.00135 0.01021 1.10851 D42 -0.96165 0.00010 0.00782 -0.00242 0.00535 -0.95631 Item Value Threshold Converged? Maximum Force 0.024078 0.000450 NO RMS Force 0.003259 0.000300 NO Maximum Displacement 0.126921 0.001800 NO RMS Displacement 0.025728 0.001200 NO Predicted change in Energy=-4.323371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029967 -0.018136 -0.017790 2 6 0 0.068079 -0.094910 1.493773 3 8 0 1.348667 -0.029854 2.020339 4 6 0 2.130028 1.098223 1.594512 5 6 0 2.236579 1.173463 0.071776 6 6 0 0.830846 1.175272 -0.544823 7 1 0 0.878202 1.142464 -1.640041 8 1 0 0.308793 2.100621 -0.271564 9 1 0 2.807091 0.308015 -0.291789 10 1 0 2.794273 2.073724 -0.214344 11 1 0 1.671309 2.011876 1.994581 12 1 0 3.107483 0.968933 2.069484 13 35 0 -1.120379 1.355286 2.271938 14 1 0 -0.370090 -1.000850 1.893208 15 1 0 0.482755 -0.957130 -0.364158 16 1 0 -1.006545 0.004428 -0.368315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513991 0.000000 3 O 2.427566 1.386149 0.000000 4 C 2.873331 2.384396 1.436806 0.000000 5 C 2.509396 2.886735 2.456269 1.528313 0.000000 6 C 1.530815 2.520129 2.881063 2.504110 1.535019 7 H 2.167531 3.465282 3.872215 3.468625 2.185513 8 H 2.152041 2.827493 3.297436 2.793553 2.166533 9 H 2.809602 3.294353 2.754467 2.154292 1.098482 10 H 3.472161 3.879790 3.392436 2.159811 1.096976 11 H 3.296148 2.694383 2.067226 1.097834 2.172475 12 H 3.847353 3.271266 2.023222 1.094410 2.188868 13 Br 2.907308 2.030035 2.842201 3.330184 4.017828 14 H 2.185792 1.082713 1.978161 3.278096 3.852269 15 H 1.098498 2.089805 2.701013 3.282434 2.793809 16 H 1.094410 2.152221 3.354678 3.858389 3.475367 6 7 8 9 10 6 C 0.000000 7 H 1.096731 0.000000 8 H 1.097033 1.764942 0.000000 9 H 2.172948 2.496938 3.074953 0.000000 10 H 2.184371 2.563433 2.486284 1.767453 0.000000 11 H 2.802652 3.820389 2.645702 3.069304 2.478754 12 H 3.472788 4.331326 3.820195 2.470357 2.556273 13 Br 3.431301 4.398090 3.011222 4.805673 4.692787 14 H 3.481630 4.316928 3.842687 4.072078 4.889578 15 H 2.168167 2.488484 3.064096 2.647332 3.814661 16 H 2.185872 2.542574 2.476591 3.826465 4.330348 11 12 13 14 15 11 H 0.000000 12 H 1.776495 0.000000 13 Br 2.881242 4.250303 0.000000 14 H 3.640619 4.000580 2.501549 0.000000 15 H 3.973828 4.064669 3.855685 2.413494 0.000000 16 H 4.096831 4.878357 2.967947 2.555415 1.772745 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 -0.793316 1.285133 0.753758 2 6 0 0.012573 0.028439 1.005617 3 8 0 -0.731473 -1.136856 0.906150 4 6 0 -1.462928 -1.294343 -0.320464 5 6 0 -2.393616 -0.110885 -0.583120 6 6 0 -1.588976 1.195945 -0.550990 7 1 0 -2.245689 2.068539 -0.651617 8 1 0 -0.888761 1.219477 -1.395163 9 1 0 -3.176304 -0.091260 0.187384 10 1 0 -2.893371 -0.243043 -1.550661 11 1 0 -0.744981 -1.410241 -1.142874 12 1 0 -2.013126 -2.233993 -0.210578 13 35 0 1.608937 -0.010406 -0.247840 14 1 0 0.477315 -0.000133 1.983096 15 1 0 -1.479607 1.361762 1.608059 16 1 0 -0.138917 2.162214 0.768742 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2332279 1.1721441 1.0751017 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 534.7307097283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.42D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152939/Gau-3336.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.008429 -0.000182 0.005274 Ang= -1.14 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.88576130 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001718895 -0.000397772 -0.003830699 2 6 0.011101031 -0.002598636 0.005649844 3 8 -0.004042955 0.000999767 -0.000940800 4 6 0.002235446 0.001766806 -0.000794545 5 6 -0.000272418 -0.000550308 0.000492036 6 6 0.000164700 0.001065775 -0.002036443 7 1 0.000365726 -0.000113089 0.000567807 8 1 0.000071938 0.000089339 -0.000234199 9 1 -0.000271663 0.000108196 -0.000106447 10 1 -0.000010691 0.000100085 0.000445027 11 1 -0.000516290 -0.000078296 0.000585961 12 1 -0.001165416 -0.000991469 -0.000295875 13 35 -0.003127969 0.004316919 0.001856877 14 1 -0.003317315 -0.002874091 0.000701466 15 1 0.000222113 -0.000449509 -0.002369046 16 1 0.000282658 -0.000393718 0.000309036 ------------------------------------------------------------------- Cartesian Forces: Max 0.011101031 RMS 0.002390559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006509168 RMS 0.001208591 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -4.48D-03 DEPred=-4.32D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 1.3303D+00 1.0823D+00 Trust test= 1.04D+00 RLast= 3.61D-01 DXMaxT set to 1.08D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00471 0.00586 0.01306 0.02496 0.02910 Eigenvalues --- 0.03833 0.03933 0.04676 0.04883 0.05095 Eigenvalues --- 0.05640 0.06047 0.06988 0.07674 0.07820 Eigenvalues --- 0.07825 0.08211 0.08901 0.11248 0.11771 Eigenvalues --- 0.12025 0.12731 0.15964 0.17163 0.17608 Eigenvalues --- 0.20090 0.24356 0.27843 0.28339 0.28954 Eigenvalues --- 0.31348 0.33864 0.34017 0.34040 0.34093 Eigenvalues --- 0.34126 0.34309 0.34456 0.34558 0.36792 Eigenvalues --- 0.38538 0.40792 RFO step: Lambda=-7.51199880D-04 EMin= 4.71002430D-03 Quartic linear search produced a step of 0.14792. Iteration 1 RMS(Cart)= 0.01353050 RMS(Int)= 0.00028767 Iteration 2 RMS(Cart)= 0.00019272 RMS(Int)= 0.00022741 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86103 0.00651 -0.01004 0.02351 0.01359 2.87462 R2 2.89282 0.00154 -0.00076 0.00515 0.00438 2.89720 R3 2.07586 0.00123 0.00060 0.00364 0.00424 2.08010 R4 2.06814 -0.00038 -0.00057 -0.00103 -0.00159 2.06654 R5 2.61944 -0.00403 -0.01658 -0.01252 -0.02906 2.59038 R6 3.83621 0.00562 0.01969 0.03093 0.05062 3.88683 R7 2.04603 0.00401 -0.00221 0.01153 0.00932 2.05535 R8 2.71517 0.00033 0.00189 0.00102 0.00293 2.71810 R9 2.88809 0.00023 -0.00021 0.00036 0.00002 2.88811 R10 2.07461 0.00037 -0.00074 0.00138 0.00063 2.07524 R11 2.06814 -0.00106 0.00011 -0.00330 -0.00319 2.06495 R12 2.90077 0.00012 -0.00012 0.00146 0.00130 2.90206 R13 2.07583 -0.00020 -0.00005 -0.00056 -0.00060 2.07523 R14 2.07298 -0.00003 -0.00019 0.00000 -0.00019 2.07279 R15 2.07252 -0.00055 0.00018 -0.00166 -0.00148 2.07104 R16 2.07309 -0.00002 -0.00018 0.00010 -0.00008 2.07301 A1 1.94991 -0.00081 0.00157 -0.00196 -0.00040 1.94951 A2 1.83494 0.00127 -0.00099 0.01785 0.01697 1.85191 A3 1.92267 0.00024 0.00153 -0.00342 -0.00197 1.92070 A4 1.92004 -0.00046 -0.00069 -0.00593 -0.00671 1.91333 A5 1.94889 0.00026 -0.00074 -0.00013 -0.00084 1.94805 A6 1.88285 -0.00044 -0.00076 -0.00563 -0.00643 1.87643 A7 1.98247 -0.00005 0.00923 0.00546 0.01418 1.99665 A8 1.90895 -0.00075 -0.00718 -0.01313 -0.02024 1.88871 A9 1.98294 -0.00065 0.00679 0.00092 0.00654 1.98947 A10 1.94090 0.00014 -0.00210 -0.01118 -0.01311 1.92779 A11 1.84731 0.00120 0.00628 0.02197 0.02705 1.87436 A12 1.79199 0.00019 -0.01352 -0.00453 -0.01790 1.77409 A13 2.01160 0.00073 0.00557 -0.00345 0.00201 2.01361 A14 1.95180 0.00061 0.00045 0.00305 0.00325 1.95506 A15 1.89460 -0.00064 -0.00296 -0.00468 -0.00758 1.88703 A16 1.83830 -0.00081 0.00099 -0.01230 -0.01123 1.82707 A17 1.92970 0.00039 -0.00087 0.00722 0.00639 1.93609 A18 1.95623 0.00019 0.00145 0.00069 0.00217 1.95840 A19 1.88951 0.00017 0.00095 0.00507 0.00594 1.89545 A20 1.91392 0.00048 -0.00193 0.00872 0.00669 1.92061 A21 1.90412 0.00027 0.00150 -0.00038 0.00108 1.90520 A22 1.91317 -0.00069 -0.00091 -0.00477 -0.00559 1.90758 A23 1.92155 -0.00044 0.00188 -0.00409 -0.00219 1.91935 A24 1.93889 0.00019 -0.00018 0.00025 0.00009 1.93898 A25 1.87152 0.00017 -0.00026 -0.00001 -0.00029 1.87123 A26 1.91760 -0.00066 0.00073 -0.00231 -0.00175 1.91586 A27 1.92099 0.00008 -0.00069 0.00109 0.00052 1.92151 A28 1.89955 0.00052 -0.00093 0.00270 0.00174 1.90129 A29 1.94073 0.00048 0.00125 -0.00326 -0.00204 1.93869 A30 1.91424 -0.00032 -0.00078 0.00085 0.00021 1.91445 A31 1.86976 -0.00009 0.00035 0.00115 0.00148 1.87123 D1 -0.88795 0.00021 0.01166 0.00125 0.01327 -0.87468 D2 1.29169 -0.00022 0.01037 -0.01966 -0.00931 1.28238 D3 -3.00091 -0.00085 -0.00702 -0.03307 -0.04029 -3.04121 D4 1.19417 -0.00001 0.01108 0.00393 0.01538 1.20954 D5 -2.90938 -0.00044 0.00978 -0.01697 -0.00721 -2.91659 D6 -0.91880 -0.00107 -0.00760 -0.03038 -0.03819 -0.95699 D7 -3.06473 0.00028 0.01040 0.00535 0.01610 -3.04863 D8 -0.88509 -0.00015 0.00910 -0.01555 -0.00648 -0.89157 D9 1.10549 -0.00078 -0.00828 -0.02896 -0.03746 1.06803 D10 0.88994 -0.00040 -0.00531 -0.01382 -0.01899 0.87095 D11 3.03270 -0.00018 -0.00371 -0.01873 -0.02237 3.01034 D12 -1.20631 0.00006 -0.00423 -0.01513 -0.01926 -1.22557 D13 -1.14111 -0.00119 -0.00462 -0.03096 -0.03548 -1.17659 D14 1.00166 -0.00096 -0.00302 -0.03587 -0.03886 0.96279 D15 3.04583 -0.00072 -0.00354 -0.03227 -0.03576 3.01008 D16 3.05203 -0.00050 -0.00270 -0.01986 -0.02249 3.02954 D17 -1.08839 -0.00028 -0.00110 -0.02476 -0.02587 -1.11426 D18 0.95579 -0.00003 -0.00162 -0.02117 -0.02277 0.93302 D19 0.93416 -0.00055 -0.01397 0.00135 -0.01303 0.92113 D20 -1.22823 0.00037 -0.00991 0.02346 0.01343 -1.21480 D21 3.12154 -0.00053 0.00342 0.02229 0.02633 -3.13532 D22 -0.97601 0.00007 0.01072 0.00126 0.01195 -0.96406 D23 1.15760 0.00051 0.00784 0.00912 0.01689 1.17449 D24 -3.10509 0.00001 0.00807 0.00657 0.01468 -3.09041 D25 0.95750 -0.00002 -0.00341 -0.00320 -0.00664 0.95086 D26 -1.14827 0.00005 -0.00548 -0.00330 -0.00876 -1.15703 D27 3.09042 0.00009 -0.00552 -0.00034 -0.00585 3.08457 D28 -1.15589 0.00012 0.00068 -0.00433 -0.00365 -1.15955 D29 3.02152 0.00019 -0.00139 -0.00443 -0.00577 3.01575 D30 0.97703 0.00022 -0.00143 -0.00147 -0.00286 0.97417 D31 3.01738 -0.00051 -0.00091 -0.01630 -0.01728 3.00010 D32 0.91161 -0.00044 -0.00298 -0.01640 -0.01939 0.89221 D33 -1.13289 -0.00040 -0.00302 -0.01344 -0.01648 -1.14937 D34 -0.92610 -0.00041 -0.00062 0.00928 0.00882 -0.91728 D35 -3.05716 -0.00039 -0.00107 0.01167 0.01072 -3.04645 D36 1.16120 -0.00038 -0.00179 0.01171 0.01001 1.17122 D37 1.16908 -0.00004 0.00121 0.01174 0.01300 1.18208 D38 -0.96199 -0.00002 0.00075 0.01413 0.01490 -0.94709 D39 -3.02681 -0.00001 0.00003 0.01417 0.01419 -3.01261 D40 -3.04360 0.00001 0.00197 0.00927 0.01130 -3.03230 D41 1.10851 0.00003 0.00151 0.01166 0.01320 1.12171 D42 -0.95631 0.00004 0.00079 0.01170 0.01250 -0.94381 Item Value Threshold Converged? Maximum Force 0.006509 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.055845 0.001800 NO RMS Displacement 0.013539 0.001200 NO Predicted change in Energy=-4.676618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032269 -0.024801 -0.020010 2 6 0 0.086730 -0.108751 1.497877 3 8 0 1.350129 -0.032788 2.024242 4 6 0 2.129022 1.098236 1.596491 5 6 0 2.232848 1.179489 0.073864 6 6 0 0.829806 1.172290 -0.550484 7 1 0 0.885329 1.132810 -1.644313 8 1 0 0.302520 2.096987 -0.285355 9 1 0 2.811575 0.321844 -0.294213 10 1 0 2.783952 2.086249 -0.203989 11 1 0 1.667140 2.005961 2.007195 12 1 0 3.103804 0.958283 2.070052 13 35 0 -1.103343 1.381932 2.267356 14 1 0 -0.383611 -0.999269 1.908644 15 1 0 0.476648 -0.959954 -0.393710 16 1 0 -1.007758 0.002905 -0.356858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521182 0.000000 3 O 2.432239 1.370769 0.000000 4 C 2.875876 2.374342 1.438354 0.000000 5 C 2.510314 2.879791 2.460241 1.528325 0.000000 6 C 1.533132 2.527649 2.890012 2.510568 1.535705 7 H 2.169363 3.471685 3.877236 3.471424 2.184060 8 H 2.155326 2.844602 3.311747 2.806235 2.167258 9 H 2.814230 3.289647 2.763481 2.154861 1.098162 10 H 3.473059 3.871611 3.392813 2.155651 1.096873 11 H 3.302478 2.688700 2.063319 1.098170 2.177350 12 H 3.843064 3.250950 2.014868 1.092724 2.189124 13 Br 2.915571 2.056820 2.842545 3.313416 3.997820 14 H 2.200511 1.087645 1.988291 3.287901 3.867720 15 H 1.100743 2.110612 2.732965 3.305660 2.807148 16 H 1.093568 2.156481 3.351200 3.854181 3.474392 6 7 8 9 10 6 C 0.000000 7 H 1.095949 0.000000 8 H 1.096991 1.765240 0.000000 9 H 2.171714 2.488144 3.073528 0.000000 10 H 2.184964 2.566778 2.482788 1.766927 0.000000 11 H 2.817421 3.834988 2.669505 3.072859 2.478517 12 H 3.476216 4.329965 3.832986 2.465807 2.558491 13 Br 3.423629 4.395229 3.000681 4.797083 4.659900 14 H 3.497907 4.333529 3.856320 4.099650 4.900723 15 H 2.166970 2.471981 3.063813 2.665480 3.826094 16 H 2.186685 2.553039 2.471259 3.833139 4.329059 11 12 13 14 15 11 H 0.000000 12 H 1.779209 0.000000 13 Br 2.851784 4.233024 0.000000 14 H 3.639602 4.002514 2.513325 0.000000 15 H 3.997283 4.080649 3.880988 2.458134 0.000000 16 H 4.093417 4.869043 2.966032 2.554684 1.769723 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 -0.804622 1.286432 0.762044 2 6 0 -0.006388 0.019288 1.028809 3 8 0 -0.728691 -1.139945 0.912765 4 6 0 -1.445692 -1.298150 -0.324063 5 6 0 -2.375916 -0.117821 -0.602061 6 6 0 -1.585383 1.197921 -0.554418 7 1 0 -2.251803 2.062048 -0.655780 8 1 0 -0.877218 1.234148 -1.391425 9 1 0 -3.174547 -0.103044 0.151550 10 1 0 -2.854364 -0.255751 -1.579401 11 1 0 -0.711245 -1.417506 -1.131725 12 1 0 -1.992814 -2.237002 -0.208909 13 35 0 1.604774 -0.006710 -0.249465 14 1 0 0.483353 0.001382 1.999791 15 1 0 -1.507821 1.387066 1.602888 16 1 0 -0.143106 2.157037 0.780320 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1952329 1.1761595 1.0806821 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 534.2898446585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.42D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152939/Gau-3336.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000305 0.001627 -0.001535 Ang= -0.26 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.88625980 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282136 -0.000832495 -0.002505189 2 6 0.000837208 -0.000416470 0.001629890 3 8 0.000351687 -0.000779300 0.000268607 4 6 0.001766398 0.000980423 -0.000397428 5 6 -0.000227881 -0.000392770 0.000484101 6 6 -0.000181802 0.000846910 -0.000130280 7 1 0.000261647 -0.000130142 0.000151233 8 1 0.000040387 -0.000172119 -0.000139366 9 1 -0.000041990 -0.000080544 0.000059084 10 1 0.000024862 0.000079243 0.000168102 11 1 -0.000024691 -0.000331830 0.000004773 12 1 0.000054756 0.000011155 -0.000317434 13 35 -0.002337246 0.001958677 0.000837999 14 1 -0.000095159 -0.000721189 -0.000536695 15 1 0.000031564 0.000114182 -0.000090281 16 1 -0.000177604 -0.000133732 0.000512885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002505189 RMS 0.000769247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003080507 RMS 0.000525789 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -4.98D-04 DEPred=-4.68D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 1.8203D+00 4.5367D-01 Trust test= 1.07D+00 RLast= 1.51D-01 DXMaxT set to 1.08D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.00589 0.01303 0.02465 0.02771 Eigenvalues --- 0.03808 0.04001 0.04678 0.04883 0.05112 Eigenvalues --- 0.05629 0.05961 0.07060 0.07788 0.07861 Eigenvalues --- 0.07937 0.08316 0.09007 0.11397 0.11861 Eigenvalues --- 0.12079 0.12867 0.14913 0.16925 0.17414 Eigenvalues --- 0.20253 0.24633 0.27866 0.28306 0.28663 Eigenvalues --- 0.29798 0.33906 0.34001 0.34039 0.34110 Eigenvalues --- 0.34125 0.34311 0.34414 0.34545 0.35441 Eigenvalues --- 0.40620 0.41585 RFO step: Lambda=-1.35011971D-04 EMin= 4.63726959D-03 Quartic linear search produced a step of 0.13016. Iteration 1 RMS(Cart)= 0.00722438 RMS(Int)= 0.00005146 Iteration 2 RMS(Cart)= 0.00005224 RMS(Int)= 0.00001791 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87462 0.00188 0.00177 0.00429 0.00606 2.88068 R2 2.89720 0.00057 0.00057 0.00121 0.00179 2.89898 R3 2.08010 -0.00005 0.00055 -0.00030 0.00025 2.08036 R4 2.06654 0.00000 -0.00021 0.00004 -0.00016 2.06638 R5 2.59038 0.00138 -0.00378 0.00007 -0.00372 2.58666 R6 3.88683 0.00308 0.00659 0.01610 0.02269 3.90951 R7 2.05535 0.00043 0.00121 0.00011 0.00133 2.05668 R8 2.71810 0.00100 0.00038 0.00335 0.00372 2.72182 R9 2.88811 -0.00048 0.00000 -0.00203 -0.00204 2.88608 R10 2.07524 -0.00026 0.00008 -0.00093 -0.00085 2.07439 R11 2.06495 -0.00009 -0.00041 -0.00022 -0.00063 2.06432 R12 2.90206 0.00045 0.00017 0.00084 0.00102 2.90308 R13 2.07523 0.00002 -0.00008 0.00008 0.00000 2.07523 R14 2.07279 0.00004 -0.00003 0.00013 0.00011 2.07290 R15 2.07104 -0.00013 -0.00019 -0.00034 -0.00053 2.07051 R16 2.07301 -0.00020 -0.00001 -0.00062 -0.00063 2.07238 A1 1.94951 -0.00015 -0.00005 -0.00146 -0.00152 1.94799 A2 1.85191 0.00021 0.00221 -0.00059 0.00163 1.85354 A3 1.92070 -0.00039 -0.00026 -0.00392 -0.00418 1.91652 A4 1.91333 -0.00021 -0.00087 0.00014 -0.00074 1.91259 A5 1.94805 0.00051 -0.00011 0.00412 0.00401 1.95206 A6 1.87643 0.00001 -0.00084 0.00161 0.00077 1.87720 A7 1.99665 -0.00071 0.00185 0.00362 0.00542 2.00207 A8 1.88871 -0.00038 -0.00263 -0.00392 -0.00658 1.88213 A9 1.98947 -0.00055 0.00085 -0.00501 -0.00425 1.98522 A10 1.92779 0.00129 -0.00171 0.00844 0.00676 1.93455 A11 1.87436 0.00041 0.00352 0.00036 0.00383 1.87819 A12 1.77409 0.00012 -0.00233 -0.00385 -0.00623 1.76787 A13 2.01361 0.00039 0.00026 0.00514 0.00536 2.01897 A14 1.95506 -0.00030 0.00042 -0.00064 -0.00025 1.95480 A15 1.88703 -0.00015 -0.00099 -0.00286 -0.00384 1.88319 A16 1.82707 0.00039 -0.00146 0.00221 0.00076 1.82783 A17 1.93609 0.00015 0.00083 0.00074 0.00158 1.93767 A18 1.95840 -0.00014 0.00028 -0.00125 -0.00097 1.95743 A19 1.89545 0.00007 0.00077 0.00185 0.00262 1.89807 A20 1.92061 0.00079 0.00087 0.00341 0.00427 1.92488 A21 1.90520 -0.00015 0.00014 -0.00083 -0.00070 1.90450 A22 1.90758 -0.00047 -0.00073 -0.00247 -0.00319 1.90439 A23 1.91935 -0.00033 -0.00029 -0.00029 -0.00057 1.91878 A24 1.93898 -0.00005 0.00001 -0.00019 -0.00017 1.93881 A25 1.87123 0.00018 -0.00004 0.00023 0.00019 1.87142 A26 1.91586 -0.00011 -0.00023 -0.00066 -0.00089 1.91496 A27 1.92151 -0.00002 0.00007 -0.00120 -0.00113 1.92038 A28 1.90129 0.00013 0.00023 0.00166 0.00188 1.90317 A29 1.93869 -0.00016 -0.00027 -0.00370 -0.00398 1.93471 A30 1.91445 0.00014 0.00003 0.00268 0.00271 1.91716 A31 1.87123 0.00002 0.00019 0.00138 0.00158 1.87281 D1 -0.87468 -0.00024 0.00173 0.00651 0.00826 -0.86642 D2 1.28238 0.00065 -0.00121 0.01703 0.01579 1.29817 D3 -3.04121 0.00026 -0.00524 0.00722 0.00198 -3.03922 D4 1.20954 -0.00044 0.00200 0.00550 0.00752 1.21707 D5 -2.91659 0.00044 -0.00094 0.01602 0.01506 -2.90153 D6 -0.95699 0.00006 -0.00497 0.00621 0.00125 -0.95574 D7 -3.04863 -0.00051 0.00210 0.00512 0.00723 -3.04140 D8 -0.89157 0.00038 -0.00084 0.01563 0.01476 -0.87681 D9 1.06803 -0.00001 -0.00488 0.00582 0.00096 1.06898 D10 0.87095 0.00023 -0.00247 0.00023 -0.00223 0.86872 D11 3.01034 -0.00005 -0.00291 -0.00563 -0.00854 3.00180 D12 -1.22557 0.00004 -0.00251 -0.00367 -0.00617 -1.23173 D13 -1.17659 0.00019 -0.00462 0.00176 -0.00285 -1.17945 D14 0.96279 -0.00010 -0.00506 -0.00411 -0.00916 0.95364 D15 3.01008 0.00000 -0.00465 -0.00214 -0.00679 3.00329 D16 3.02954 -0.00001 -0.00293 -0.00292 -0.00585 3.02369 D17 -1.11426 -0.00029 -0.00337 -0.00879 -0.01216 -1.12641 D18 0.93302 -0.00020 -0.00296 -0.00682 -0.00979 0.92324 D19 0.92113 0.00012 -0.00170 -0.01178 -0.01351 0.90762 D20 -1.21480 0.00014 0.00175 -0.01579 -0.01406 -1.22887 D21 -3.13532 -0.00081 0.00343 -0.01544 -0.01196 3.13590 D22 -0.96406 0.00019 0.00156 0.01212 0.01368 -0.95037 D23 1.17449 0.00007 0.00220 0.01068 0.01287 1.18737 D24 -3.09041 0.00028 0.00191 0.01259 0.01451 -3.07590 D25 0.95086 -0.00029 -0.00086 -0.00348 -0.00434 0.94652 D26 -1.15703 -0.00028 -0.00114 -0.00472 -0.00585 -1.16288 D27 3.08457 -0.00015 -0.00076 -0.00312 -0.00389 3.08068 D28 -1.15955 0.00001 -0.00048 0.00010 -0.00037 -1.15991 D29 3.01575 0.00002 -0.00075 -0.00114 -0.00188 3.01387 D30 0.97417 0.00015 -0.00037 0.00046 0.00009 0.97426 D31 3.00010 -0.00008 -0.00225 -0.00194 -0.00419 2.99591 D32 0.89221 -0.00008 -0.00252 -0.00318 -0.00570 0.88651 D33 -1.14937 0.00006 -0.00215 -0.00158 -0.00373 -1.15310 D34 -0.91728 -0.00027 0.00115 -0.00455 -0.00338 -0.92066 D35 -3.04645 -0.00007 0.00139 -0.00013 0.00127 -3.04518 D36 1.17122 -0.00009 0.00130 -0.00126 0.00006 1.17127 D37 1.18208 -0.00016 0.00169 -0.00360 -0.00190 1.18018 D38 -0.94709 0.00004 0.00194 0.00082 0.00275 -0.94434 D39 -3.01261 0.00002 0.00185 -0.00031 0.00154 -3.01107 D40 -3.03230 -0.00018 0.00147 -0.00361 -0.00213 -3.03443 D41 1.12171 0.00002 0.00172 0.00081 0.00252 1.12423 D42 -0.94381 0.00000 0.00163 -0.00032 0.00131 -0.94250 Item Value Threshold Converged? Maximum Force 0.003081 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.051167 0.001800 NO RMS Displacement 0.007244 0.001200 NO Predicted change in Energy=-7.345419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031092 -0.023826 -0.020845 2 6 0 0.089874 -0.109444 1.500003 3 8 0 1.349337 -0.026070 2.029548 4 6 0 2.135140 1.100647 1.596468 5 6 0 2.233045 1.178732 0.074365 6 6 0 0.829678 1.174092 -0.550602 7 1 0 0.889734 1.131195 -1.643782 8 1 0 0.302541 2.099465 -0.288935 9 1 0 2.809662 0.319591 -0.293538 10 1 0 2.786020 2.084261 -0.204008 11 1 0 1.677752 2.009388 2.008748 12 1 0 3.111115 0.955085 2.065080 13 35 0 -1.130420 1.375217 2.265967 14 1 0 -0.380069 -1.002693 1.907137 15 1 0 0.473725 -0.958411 -0.398415 16 1 0 -1.011168 0.004196 -0.350404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524389 0.000000 3 O 2.437598 1.368800 0.000000 4 C 2.882214 2.378390 1.440325 0.000000 5 C 2.510738 2.878371 2.460737 1.527246 0.000000 6 C 1.534077 2.529774 2.892682 2.513869 1.536243 7 H 2.169162 3.473088 3.878640 3.471482 2.181461 8 H 2.157295 2.850404 3.314972 2.812615 2.169466 9 H 2.812961 3.286047 2.765639 2.153405 1.098163 10 H 3.473789 3.871072 3.392098 2.152407 1.096931 11 H 3.311298 2.696225 2.061887 1.097720 2.177195 12 H 3.846543 3.252757 2.016877 1.092388 2.187230 13 Br 2.921633 2.068825 2.858092 3.344772 4.019281 14 H 2.200988 1.088347 1.989880 3.293452 3.866010 15 H 1.100878 2.114729 2.744260 3.313545 2.808221 16 H 1.093481 2.156203 3.352173 3.858985 3.476331 6 7 8 9 10 6 C 0.000000 7 H 1.095668 0.000000 8 H 1.096658 1.765772 0.000000 9 H 2.171771 2.483543 3.074675 0.000000 10 H 2.185362 2.564603 2.484977 1.767098 0.000000 11 H 2.822627 3.838381 2.679303 3.071996 2.475914 12 H 3.477746 4.326801 3.839151 2.461262 2.555286 13 Br 3.437368 4.407573 3.017521 4.815564 4.684231 14 H 3.498909 4.333001 3.861615 4.094605 4.900034 15 H 2.167356 2.467885 3.064620 2.664750 3.826533 16 H 2.190309 2.560543 2.473815 3.834247 4.332059 11 12 13 14 15 11 H 0.000000 12 H 1.780241 0.000000 13 Br 2.890357 4.267023 0.000000 14 H 3.649327 4.005772 2.519175 0.000000 15 H 4.006488 4.084863 3.888191 2.458962 0.000000 16 H 4.100815 4.871547 2.956233 2.551196 1.770261 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 -0.800354 1.283544 0.767474 2 6 0 -0.013485 0.003935 1.026706 3 8 0 -0.739166 -1.149697 0.899679 4 6 0 -1.469970 -1.294790 -0.332964 5 6 0 -2.386946 -0.102616 -0.598209 6 6 0 -1.585716 1.207179 -0.548112 7 1 0 -2.249426 2.074109 -0.639815 8 1 0 -0.881527 1.245197 -1.387952 9 1 0 -3.181761 -0.084608 0.159357 10 1 0 -2.871113 -0.231981 -1.573967 11 1 0 -0.741350 -1.419338 -1.144500 12 1 0 -2.028627 -2.226279 -0.216588 13 35 0 1.615917 -0.007316 -0.248033 14 1 0 0.476020 -0.020258 1.998455 15 1 0 -1.501095 1.389195 1.609929 16 1 0 -0.126049 2.144085 0.789435 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1968229 1.1645111 1.0690848 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 532.6764710303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.42D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152939/Gau-3336.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003919 0.000119 0.001964 Ang= -0.50 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.88633242 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434041 -0.000232586 -0.000727378 2 6 -0.000737874 -0.000195394 0.000182560 3 8 0.000279545 -0.000619588 0.000269132 4 6 -0.000082619 0.000360440 -0.000321569 5 6 -0.000140008 -0.000051836 0.000222368 6 6 -0.000131033 -0.000027680 0.000037579 7 1 0.000063255 0.000067468 -0.000055198 8 1 0.000029536 -0.000072857 0.000046878 9 1 -0.000065586 -0.000043208 -0.000012236 10 1 0.000031704 0.000009101 -0.000043999 11 1 0.000004571 0.000035291 0.000052946 12 1 0.000026411 -0.000028798 -0.000013486 13 35 -0.000204353 0.000808956 0.000253933 14 1 0.000430290 -0.000181836 -0.000235785 15 1 0.000030693 0.000140886 0.000112433 16 1 0.000031427 0.000031643 0.000231822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808956 RMS 0.000266613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000789945 RMS 0.000143351 Search for a local minimum. Step number 9 out of a maximum of 99 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 6 7 8 9 DE= -7.26D-05 DEPred=-7.35D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-02 DXNew= 1.8203D+00 1.8017D-01 Trust test= 9.89D-01 RLast= 6.01D-02 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00480 0.00588 0.01371 0.02323 0.02974 Eigenvalues --- 0.03784 0.04084 0.04680 0.04897 0.05096 Eigenvalues --- 0.05630 0.05927 0.07163 0.07766 0.07890 Eigenvalues --- 0.08108 0.08276 0.08901 0.11415 0.11823 Eigenvalues --- 0.12072 0.12846 0.13322 0.16952 0.17463 Eigenvalues --- 0.20336 0.24763 0.26959 0.27887 0.28944 Eigenvalues --- 0.29540 0.33927 0.34029 0.34040 0.34102 Eigenvalues --- 0.34130 0.34264 0.34343 0.34547 0.35401 Eigenvalues --- 0.40403 0.40823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.07095897D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99103 0.00897 Iteration 1 RMS(Cart)= 0.00367565 RMS(Int)= 0.00000876 Iteration 2 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88068 0.00030 -0.00005 0.00149 0.00143 2.88211 R2 2.89898 -0.00019 -0.00002 -0.00064 -0.00065 2.89833 R3 2.08036 -0.00014 0.00000 -0.00032 -0.00032 2.08004 R4 2.06638 -0.00010 0.00000 -0.00036 -0.00036 2.06602 R5 2.58666 0.00026 0.00003 -0.00008 -0.00005 2.58661 R6 3.90951 0.00079 -0.00020 0.00463 0.00443 3.91394 R7 2.05668 -0.00012 -0.00001 -0.00007 -0.00008 2.05659 R8 2.72182 0.00029 -0.00003 0.00131 0.00127 2.72309 R9 2.88608 -0.00013 0.00002 -0.00058 -0.00056 2.88552 R10 2.07439 0.00006 0.00001 0.00001 0.00002 2.07441 R11 2.06432 0.00002 0.00001 -0.00002 -0.00002 2.06430 R12 2.90308 -0.00018 -0.00001 -0.00034 -0.00035 2.90273 R13 2.07523 0.00000 0.00000 -0.00002 -0.00002 2.07521 R14 2.07290 0.00004 0.00000 0.00010 0.00010 2.07300 R15 2.07051 0.00006 0.00000 0.00010 0.00010 2.07061 R16 2.07238 -0.00007 0.00001 -0.00029 -0.00028 2.07210 A1 1.94799 0.00003 0.00001 -0.00130 -0.00130 1.94669 A2 1.85354 -0.00004 -0.00001 0.00066 0.00064 1.85418 A3 1.91652 -0.00012 0.00004 -0.00243 -0.00239 1.91414 A4 1.91259 0.00008 0.00001 0.00064 0.00065 1.91323 A5 1.95206 -0.00001 -0.00004 0.00105 0.00101 1.95307 A6 1.87720 0.00006 -0.00001 0.00149 0.00148 1.87867 A7 2.00207 -0.00006 -0.00005 -0.00135 -0.00141 2.00066 A8 1.88213 0.00006 0.00006 -0.00045 -0.00039 1.88174 A9 1.98522 -0.00011 0.00004 -0.00075 -0.00071 1.98451 A10 1.93455 -0.00011 -0.00006 -0.00091 -0.00097 1.93358 A11 1.87819 -0.00010 -0.00003 -0.00044 -0.00047 1.87772 A12 1.76787 0.00036 0.00006 0.00459 0.00464 1.77251 A13 2.01897 -0.00029 -0.00005 -0.00146 -0.00151 2.01745 A14 1.95480 0.00006 0.00000 0.00018 0.00018 1.95499 A15 1.88319 0.00000 0.00003 -0.00045 -0.00041 1.88278 A16 1.82783 -0.00005 -0.00001 -0.00002 -0.00003 1.82780 A17 1.93767 0.00004 -0.00001 0.00063 0.00062 1.93829 A18 1.95743 -0.00006 0.00001 -0.00059 -0.00058 1.95685 A19 1.89807 0.00000 -0.00002 0.00021 0.00019 1.89826 A20 1.92488 0.00012 -0.00004 0.00112 0.00108 1.92596 A21 1.90450 -0.00001 0.00001 -0.00038 -0.00038 1.90413 A22 1.90439 -0.00003 0.00003 -0.00001 0.00002 1.90441 A23 1.91878 -0.00005 0.00001 -0.00101 -0.00101 1.91778 A24 1.93881 -0.00006 0.00000 0.00015 0.00016 1.93897 A25 1.87142 0.00003 0.00000 0.00009 0.00009 1.87152 A26 1.91496 0.00000 0.00001 -0.00170 -0.00170 1.91327 A27 1.92038 0.00006 0.00001 0.00114 0.00115 1.92152 A28 1.90317 -0.00003 -0.00002 -0.00005 -0.00006 1.90311 A29 1.93471 -0.00002 0.00004 -0.00041 -0.00037 1.93435 A30 1.91716 -0.00002 -0.00002 0.00046 0.00043 1.91760 A31 1.87281 0.00001 -0.00001 0.00063 0.00061 1.87342 D1 -0.86642 -0.00020 -0.00007 -0.00712 -0.00719 -0.87361 D2 1.29817 -0.00033 -0.00014 -0.00960 -0.00974 1.28843 D3 -3.03922 0.00009 -0.00002 -0.00471 -0.00473 -3.04395 D4 1.21707 -0.00011 -0.00007 -0.00667 -0.00673 1.21033 D5 -2.90153 -0.00024 -0.00014 -0.00915 -0.00929 -2.91082 D6 -0.95574 0.00018 -0.00001 -0.00426 -0.00427 -0.96002 D7 -3.04140 -0.00012 -0.00006 -0.00578 -0.00584 -3.04724 D8 -0.87681 -0.00025 -0.00013 -0.00826 -0.00839 -0.88520 D9 1.06898 0.00017 -0.00001 -0.00337 -0.00338 1.06560 D10 0.86872 0.00001 0.00002 0.00460 0.00462 0.87334 D11 3.00180 0.00003 0.00008 0.00372 0.00379 3.00559 D12 -1.23173 0.00006 0.00006 0.00510 0.00516 -1.22658 D13 -1.17945 -0.00001 0.00003 0.00418 0.00420 -1.17524 D14 0.95364 0.00001 0.00008 0.00330 0.00338 0.95701 D15 3.00329 0.00004 0.00006 0.00468 0.00474 3.00803 D16 3.02369 -0.00013 0.00005 0.00124 0.00129 3.02498 D17 -1.12641 -0.00011 0.00011 0.00036 0.00046 -1.12595 D18 0.92324 -0.00008 0.00009 0.00174 0.00183 0.92507 D19 0.90762 0.00010 0.00012 0.00378 0.00389 0.91152 D20 -1.22887 0.00014 0.00013 0.00610 0.00622 -1.22265 D21 3.13590 -0.00018 0.00011 0.00139 0.00149 3.13740 D22 -0.95037 -0.00007 -0.00012 0.00052 0.00040 -0.94998 D23 1.18737 0.00003 -0.00012 0.00112 0.00100 1.18837 D24 -3.07590 0.00001 -0.00013 0.00115 0.00102 -3.07488 D25 0.94652 0.00008 0.00004 -0.00121 -0.00117 0.94534 D26 -1.16288 0.00007 0.00005 -0.00042 -0.00036 -1.16325 D27 3.08068 0.00006 0.00003 -0.00031 -0.00027 3.08041 D28 -1.15991 0.00000 0.00000 -0.00121 -0.00120 -1.16111 D29 3.01387 0.00000 0.00002 -0.00041 -0.00039 3.01348 D30 0.97426 -0.00001 0.00000 -0.00030 -0.00030 0.97396 D31 2.99591 0.00001 0.00004 -0.00151 -0.00148 2.99444 D32 0.88651 0.00001 0.00005 -0.00072 -0.00067 0.88584 D33 -1.15310 0.00000 0.00003 -0.00061 -0.00057 -1.15368 D34 -0.92066 0.00002 0.00003 -0.00120 -0.00117 -0.92183 D35 -3.04518 -0.00005 -0.00001 -0.00122 -0.00123 -3.04641 D36 1.17127 -0.00003 0.00000 -0.00203 -0.00203 1.16924 D37 1.18018 0.00004 0.00002 -0.00161 -0.00159 1.17859 D38 -0.94434 -0.00002 -0.00002 -0.00163 -0.00165 -0.94599 D39 -3.01107 -0.00001 -0.00001 -0.00244 -0.00245 -3.01353 D40 -3.03443 0.00001 0.00002 -0.00204 -0.00202 -3.03645 D41 1.12423 -0.00006 -0.00002 -0.00206 -0.00208 1.12215 D42 -0.94250 -0.00004 -0.00001 -0.00287 -0.00288 -0.94538 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.019909 0.001800 NO RMS Displacement 0.003677 0.001200 NO Predicted change in Energy=-8.907870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033084 -0.026078 -0.021954 2 6 0 0.089261 -0.109049 1.499898 3 8 0 1.348848 -0.028249 2.029477 4 6 0 2.134889 1.099268 1.596670 5 6 0 2.231138 1.179445 0.074867 6 6 0 0.827972 1.174568 -0.550096 7 1 0 0.888532 1.134455 -1.643407 8 1 0 0.299037 2.097976 -0.285762 9 1 0 2.807421 0.320702 -0.294453 10 1 0 2.783900 2.085363 -0.202874 11 1 0 1.678348 2.007351 2.011357 12 1 0 3.111557 0.952416 2.063410 13 35 0 -1.125471 1.385752 2.261298 14 1 0 -0.381992 -1.001525 1.907095 15 1 0 0.479771 -0.959248 -0.397750 16 1 0 -1.009235 -0.001721 -0.350986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525147 0.000000 3 O 2.437131 1.368774 0.000000 4 C 2.881654 2.377812 1.440998 0.000000 5 C 2.508805 2.877250 2.461190 1.526950 0.000000 6 C 1.533731 2.529000 2.893488 2.514419 1.536059 7 H 2.169732 3.473544 3.879929 3.471706 2.181074 8 H 2.156834 2.846673 3.314101 2.812707 2.169508 9 H 2.809173 3.285236 2.765836 2.152860 1.098153 10 H 3.472449 3.869878 3.392656 2.152198 1.096983 11 H 3.313017 2.695540 2.062174 1.097729 2.177383 12 H 3.844891 3.252465 2.017423 1.092379 2.186546 13 Br 2.923825 2.071167 2.859265 3.339724 4.011217 14 H 2.201139 1.088302 1.989486 3.293082 3.865506 15 H 1.100708 2.115752 2.741074 3.309775 2.804400 16 H 1.093291 2.154991 3.350800 3.858893 3.475129 6 7 8 9 10 6 C 0.000000 7 H 1.095722 0.000000 8 H 1.096507 1.766091 0.000000 9 H 2.170865 2.482742 3.074210 0.000000 10 H 2.185352 2.563548 2.486277 1.767192 0.000000 11 H 2.824483 3.839669 2.680945 3.071864 2.476116 12 H 3.477718 4.326139 3.839426 2.459894 2.554794 13 Br 3.429938 4.400691 3.003997 4.809764 4.673840 14 H 3.498168 4.333902 3.857373 4.094808 4.899359 15 H 2.167400 2.470291 3.064608 2.658363 3.823171 16 H 2.190577 2.561789 2.474784 3.830667 4.331942 11 12 13 14 15 11 H 0.000000 12 H 1.780361 0.000000 13 Br 2.882752 4.263725 0.000000 14 H 3.648178 4.005896 2.525334 0.000000 15 H 4.005133 4.078978 3.891833 2.461043 0.000000 16 H 4.103673 4.870381 2.960172 2.547935 1.770927 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 -0.804120 1.282432 0.771522 2 6 0 -0.015303 0.003109 1.030704 3 8 0 -0.740897 -1.150375 0.902138 4 6 0 -1.466406 -1.294783 -0.334495 5 6 0 -2.380420 -0.101776 -0.604468 6 6 0 -1.579592 1.207859 -0.549619 7 1 0 -2.242993 2.074564 -0.646190 8 1 0 -0.869174 1.245521 -1.384015 9 1 0 -3.178895 -0.083082 0.149209 10 1 0 -2.859872 -0.230701 -1.582669 11 1 0 -0.733804 -1.421061 -1.142182 12 1 0 -2.027350 -2.225156 -0.220306 13 35 0 1.613819 -0.006946 -0.248200 14 1 0 0.471299 -0.021283 2.003856 15 1 0 -1.510556 1.383532 1.609546 16 1 0 -0.130082 2.142723 0.800780 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1884251 1.1667634 1.0719630 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 532.7927786878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.42D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152939/Gau-3336.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000385 0.000650 -0.000037 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.88633958 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020248 0.000096167 -0.000086130 2 6 -0.000304342 -0.000082982 -0.000257591 3 8 0.000335934 -0.000158341 0.000260605 4 6 -0.000080534 0.000133142 -0.000083815 5 6 0.000003965 0.000005938 0.000046123 6 6 -0.000004774 -0.000117045 -0.000046236 7 1 0.000019455 0.000041094 -0.000023127 8 1 -0.000004978 -0.000012947 -0.000005856 9 1 0.000010419 -0.000019825 -0.000028255 10 1 0.000034569 -0.000013362 -0.000013132 11 1 0.000021499 -0.000023408 0.000021775 12 1 0.000013652 -0.000036833 0.000027996 13 35 -0.000076910 0.000094268 0.000097788 14 1 0.000107680 0.000012045 -0.000012244 15 1 -0.000028446 0.000059044 0.000134041 16 1 -0.000067437 0.000023046 -0.000031944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335934 RMS 0.000103295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333885 RMS 0.000053887 Search for a local minimum. Step number 10 out of a maximum of 99 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 6 7 8 9 10 DE= -7.16D-06 DEPred=-8.91D-06 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 1.8203D+00 8.0791D-02 Trust test= 8.04D-01 RLast= 2.69D-02 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00500 0.00620 0.01374 0.02468 0.02981 Eigenvalues --- 0.03772 0.04177 0.04693 0.04876 0.05030 Eigenvalues --- 0.05635 0.05939 0.07038 0.07704 0.07876 Eigenvalues --- 0.07947 0.08302 0.08804 0.11302 0.11759 Eigenvalues --- 0.12102 0.12863 0.13592 0.16574 0.17463 Eigenvalues --- 0.20256 0.24801 0.26681 0.27973 0.29025 Eigenvalues --- 0.29614 0.33895 0.34035 0.34080 0.34108 Eigenvalues --- 0.34143 0.34241 0.34362 0.34547 0.35721 Eigenvalues --- 0.39235 0.40732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-5.95956281D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97802 0.02968 -0.00770 Iteration 1 RMS(Cart)= 0.00116621 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88211 0.00002 0.00002 0.00049 0.00050 2.88261 R2 2.89833 -0.00006 0.00003 -0.00010 -0.00007 2.89826 R3 2.08004 -0.00010 0.00001 -0.00030 -0.00030 2.07974 R4 2.06602 0.00007 0.00001 0.00015 0.00016 2.06618 R5 2.58661 0.00033 -0.00003 0.00109 0.00107 2.58767 R6 3.91394 0.00015 0.00008 -0.00003 0.00005 3.91399 R7 2.05659 -0.00006 0.00001 -0.00007 -0.00006 2.05654 R8 2.72309 0.00008 0.00000 0.00013 0.00013 2.72322 R9 2.88552 0.00004 0.00000 -0.00002 -0.00003 2.88549 R10 2.07441 -0.00001 -0.00001 -0.00002 -0.00002 2.07438 R11 2.06430 0.00003 0.00000 0.00007 0.00006 2.06436 R12 2.90273 0.00005 0.00002 0.00010 0.00011 2.90284 R13 2.07521 0.00003 0.00000 0.00006 0.00006 2.07527 R14 2.07300 0.00001 0.00000 0.00004 0.00004 2.07304 R15 2.07061 0.00002 -0.00001 0.00008 0.00007 2.07069 R16 2.07210 -0.00001 0.00000 -0.00006 -0.00006 2.07204 A1 1.94669 0.00005 0.00002 0.00071 0.00073 1.94742 A2 1.85418 -0.00011 0.00000 -0.00123 -0.00123 1.85295 A3 1.91414 0.00002 0.00002 0.00003 0.00005 1.91419 A4 1.91323 0.00002 -0.00002 -0.00010 -0.00012 1.91312 A5 1.95307 -0.00001 0.00001 0.00025 0.00025 1.95333 A6 1.87867 0.00002 -0.00003 0.00023 0.00021 1.87888 A7 2.00066 0.00000 0.00007 -0.00003 0.00004 2.00070 A8 1.88174 0.00009 -0.00004 0.00079 0.00075 1.88249 A9 1.98451 0.00001 -0.00002 -0.00030 -0.00032 1.98419 A10 1.93358 -0.00004 0.00007 -0.00014 -0.00006 1.93352 A11 1.87772 -0.00006 0.00004 -0.00107 -0.00103 1.87668 A12 1.77251 -0.00001 -0.00015 0.00087 0.00072 1.77322 A13 2.01745 -0.00012 0.00007 -0.00077 -0.00069 2.01676 A14 1.95499 0.00001 -0.00001 -0.00022 -0.00022 1.95476 A15 1.88278 0.00001 -0.00002 0.00024 0.00022 1.88300 A16 1.82780 -0.00005 0.00001 -0.00042 -0.00042 1.82738 A17 1.93829 0.00003 0.00000 0.00053 0.00053 1.93881 A18 1.95685 0.00000 0.00001 -0.00011 -0.00010 1.95674 A19 1.89826 -0.00001 0.00002 -0.00007 -0.00005 1.89821 A20 1.92596 0.00004 0.00001 0.00023 0.00024 1.92620 A21 1.90413 -0.00002 0.00000 -0.00001 0.00000 1.90412 A22 1.90441 0.00000 -0.00002 0.00012 0.00010 1.90451 A23 1.91778 0.00000 0.00002 -0.00026 -0.00025 1.91753 A24 1.93897 -0.00002 0.00000 0.00010 0.00009 1.93906 A25 1.87152 0.00000 0.00000 -0.00020 -0.00020 1.87132 A26 1.91327 0.00002 0.00003 0.00015 0.00018 1.91345 A27 1.92152 0.00004 -0.00003 0.00052 0.00048 1.92200 A28 1.90311 -0.00004 0.00002 -0.00037 -0.00035 1.90276 A29 1.93435 -0.00002 -0.00002 -0.00007 -0.00010 1.93425 A30 1.91760 0.00001 0.00001 -0.00005 -0.00004 1.91756 A31 1.87342 0.00000 0.00000 -0.00019 -0.00019 1.87324 D1 -0.87361 0.00000 0.00022 0.00115 0.00137 -0.87224 D2 1.28843 0.00002 0.00034 0.00155 0.00189 1.29032 D3 -3.04395 0.00006 0.00012 0.00292 0.00304 -3.04092 D4 1.21033 -0.00001 0.00021 0.00067 0.00088 1.21121 D5 -2.91082 0.00001 0.00032 0.00108 0.00140 -2.90942 D6 -0.96002 0.00005 0.00010 0.00244 0.00255 -0.95747 D7 -3.04724 -0.00003 0.00018 0.00030 0.00049 -3.04675 D8 -0.88520 -0.00001 0.00030 0.00071 0.00100 -0.88420 D9 1.06560 0.00003 0.00008 0.00207 0.00215 1.06775 D10 0.87334 -0.00005 -0.00012 -0.00183 -0.00195 0.87139 D11 3.00559 -0.00004 -0.00015 -0.00149 -0.00164 3.00396 D12 -1.22658 -0.00005 -0.00016 -0.00163 -0.00179 -1.22837 D13 -1.17524 0.00003 -0.00011 -0.00069 -0.00080 -1.17605 D14 0.95701 0.00004 -0.00014 -0.00035 -0.00049 0.95652 D15 3.00803 0.00004 -0.00016 -0.00049 -0.00065 3.00738 D16 3.02498 0.00000 -0.00007 -0.00107 -0.00115 3.02383 D17 -1.12595 0.00001 -0.00010 -0.00073 -0.00084 -1.12679 D18 0.92507 0.00000 -0.00012 -0.00088 -0.00099 0.92407 D19 0.91152 0.00002 -0.00019 0.00038 0.00019 0.91171 D20 -1.22265 -0.00007 -0.00025 -0.00053 -0.00078 -1.22342 D21 3.13740 -0.00001 -0.00012 -0.00092 -0.00105 3.13635 D22 -0.94998 -0.00003 0.00010 -0.00166 -0.00156 -0.95154 D23 1.18837 0.00002 0.00008 -0.00097 -0.00089 1.18748 D24 -3.07488 -0.00001 0.00009 -0.00114 -0.00105 -3.07593 D25 0.94534 0.00005 -0.00001 0.00126 0.00126 0.94660 D26 -1.16325 0.00004 -0.00004 0.00145 0.00141 -1.16184 D27 3.08041 0.00005 -0.00002 0.00162 0.00159 3.08201 D28 -1.16111 0.00001 0.00002 0.00073 0.00075 -1.16036 D29 3.01348 0.00000 -0.00001 0.00092 0.00091 3.01439 D30 0.97396 0.00001 0.00001 0.00109 0.00109 0.97505 D31 2.99444 0.00000 0.00000 0.00051 0.00051 2.99495 D32 0.88584 -0.00001 -0.00003 0.00070 0.00067 0.88651 D33 -1.15368 0.00000 -0.00002 0.00087 0.00085 -1.15283 D34 -0.92183 0.00004 0.00000 0.00077 0.00077 -0.92106 D35 -3.04641 0.00000 0.00004 0.00007 0.00011 -3.04630 D36 1.16924 0.00001 0.00005 0.00038 0.00042 1.16967 D37 1.17859 0.00005 0.00002 0.00074 0.00076 1.17935 D38 -0.94599 0.00000 0.00006 0.00004 0.00010 -0.94589 D39 -3.01353 0.00001 0.00007 0.00035 0.00041 -3.01311 D40 -3.03645 0.00002 0.00003 0.00039 0.00042 -3.03603 D41 1.12215 -0.00002 0.00007 -0.00031 -0.00024 1.12191 D42 -0.94538 -0.00001 0.00007 0.00000 0.00007 -0.94531 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.005298 0.001800 NO RMS Displacement 0.001166 0.001200 YES Predicted change in Energy=-9.342584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032457 -0.025163 -0.022064 2 6 0 0.089147 -0.109041 1.499985 3 8 0 1.349404 -0.028487 2.029465 4 6 0 2.134483 1.099803 1.596695 5 6 0 2.231287 1.179302 0.074906 6 6 0 0.828442 1.174395 -0.550920 7 1 0 0.889757 1.133688 -1.644205 8 1 0 0.299714 2.098186 -0.287644 9 1 0 2.807448 0.320192 -0.293853 10 1 0 2.784592 2.084822 -0.203131 11 1 0 1.677297 2.007587 2.011292 12 1 0 3.111101 0.953508 2.063795 13 35 0 -1.125835 1.384204 2.264101 14 1 0 -0.380562 -1.002657 1.906382 15 1 0 0.478359 -0.958779 -0.397224 16 1 0 -1.010030 -0.000138 -0.350792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 O 2.437854 1.369338 0.000000 4 C 2.881743 2.377826 1.441068 0.000000 5 C 2.508982 2.877402 2.461050 1.526936 0.000000 6 C 1.533695 2.529818 2.894255 2.514669 1.536117 7 H 2.170079 3.474376 3.880435 3.471877 2.181084 8 H 2.156518 2.848124 3.315657 2.813162 2.169508 9 H 2.809575 3.285004 2.765008 2.152870 1.098187 10 H 3.472617 3.870280 3.392687 2.152273 1.097004 11 H 3.312417 2.695138 2.062387 1.097716 2.177740 12 H 3.845341 3.252552 2.017193 1.092414 2.186488 13 Br 2.924809 2.071192 2.859643 3.340058 4.013082 14 H 2.201132 1.088272 1.989206 3.292673 3.864842 15 H 1.100551 2.114934 2.740982 3.310018 2.804826 16 H 1.093374 2.155325 3.351620 3.858826 3.475404 6 7 8 9 10 6 C 0.000000 7 H 1.095759 0.000000 8 H 1.096475 1.765975 0.000000 9 H 2.170762 2.482491 3.074090 0.000000 10 H 2.185487 2.563542 2.486350 1.767109 0.000000 11 H 2.824836 3.840128 2.681613 3.072172 2.477043 12 H 3.477938 4.326210 3.839720 2.460040 2.554493 13 Br 3.433303 4.404569 3.008881 4.811025 4.676488 14 H 3.498512 4.334092 3.858984 4.093210 4.899059 15 H 2.167167 2.470350 3.064140 2.659155 3.823596 16 H 2.190790 2.562746 2.474344 3.831317 4.332207 11 12 13 14 15 11 H 0.000000 12 H 1.780347 0.000000 13 Br 2.882719 4.263478 0.000000 14 H 3.647925 4.005380 2.525965 0.000000 15 H 4.004714 4.079802 3.891743 2.458917 0.000000 16 H 4.102697 4.870666 2.960993 2.548747 1.771003 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 -0.804855 1.283205 0.769960 2 6 0 -0.015131 0.004298 1.029994 3 8 0 -0.740389 -1.150188 0.902528 4 6 0 -1.465663 -1.295265 -0.334244 5 6 0 -2.381493 -0.103496 -0.603453 6 6 0 -1.582579 1.207423 -0.549746 7 1 0 -2.247527 2.073060 -0.645691 8 1 0 -0.873452 1.246145 -1.385148 9 1 0 -3.179126 -0.085615 0.151184 10 1 0 -2.862137 -0.233288 -1.580978 11 1 0 -0.733043 -1.420731 -1.142024 12 1 0 -2.025359 -2.226403 -0.219826 13 35 0 1.614654 -0.006774 -0.248096 14 1 0 0.470267 -0.019432 2.003729 15 1 0 -1.509896 1.383927 1.608998 16 1 0 -0.131187 2.143938 0.797829 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1890730 1.1658893 1.0710122 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 532.6830441128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.42D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152939/Gau-3336.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000298 -0.000068 -0.000232 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.88634069 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034597 0.000034125 0.000059393 2 6 -0.000005445 -0.000065628 -0.000146728 3 8 0.000000896 -0.000028560 0.000027967 4 6 0.000002494 -0.000000757 -0.000027194 5 6 0.000004934 0.000004253 0.000002324 6 6 -0.000029416 -0.000023451 0.000071382 7 1 -0.000010635 -0.000002225 0.000008404 8 1 0.000001277 0.000038906 0.000007311 9 1 0.000009929 -0.000011075 0.000007641 10 1 0.000006391 -0.000010875 -0.000012974 11 1 0.000006299 -0.000013547 -0.000009701 12 1 0.000016266 0.000003131 0.000005303 13 35 -0.000005455 0.000029754 0.000012060 14 1 -0.000005623 0.000045069 -0.000019060 15 1 -0.000018908 -0.000021117 0.000028449 16 1 -0.000007601 0.000021999 -0.000014579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146728 RMS 0.000032112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126084 RMS 0.000019990 Search for a local minimum. Step number 11 out of a maximum of 99 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 6 7 8 9 10 11 DE= -1.10D-06 DEPred=-9.34D-07 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-03 DXNew= 1.8203D+00 2.4988D-02 Trust test= 1.18D+00 RLast= 8.33D-03 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00514 0.00614 0.01368 0.02472 0.02993 Eigenvalues --- 0.03929 0.04283 0.04725 0.04924 0.05095 Eigenvalues --- 0.05706 0.05936 0.07155 0.07640 0.07821 Eigenvalues --- 0.07941 0.08279 0.09264 0.11243 0.11777 Eigenvalues --- 0.12095 0.12849 0.13415 0.16471 0.17460 Eigenvalues --- 0.20090 0.24805 0.27087 0.27998 0.28790 Eigenvalues --- 0.31008 0.33958 0.33975 0.34062 0.34106 Eigenvalues --- 0.34135 0.34338 0.34491 0.34696 0.35818 Eigenvalues --- 0.36118 0.40819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-7.19150322D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93910 0.06587 -0.01090 0.00593 Iteration 1 RMS(Cart)= 0.00022215 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88261 -0.00013 -0.00006 -0.00029 -0.00035 2.88226 R2 2.89826 -0.00005 -0.00001 -0.00015 -0.00016 2.89810 R3 2.07974 0.00001 0.00001 0.00000 0.00001 2.07975 R4 2.06618 0.00001 -0.00001 0.00004 0.00003 2.06621 R5 2.58767 0.00003 -0.00004 0.00014 0.00010 2.58777 R6 3.91399 0.00003 -0.00012 0.00030 0.00019 3.91417 R7 2.05654 -0.00004 0.00000 -0.00007 -0.00008 2.05646 R8 2.72322 0.00003 -0.00002 0.00013 0.00011 2.72333 R9 2.88549 -0.00003 0.00001 -0.00008 -0.00007 2.88542 R10 2.07438 -0.00001 0.00001 -0.00004 -0.00003 2.07435 R11 2.06436 0.00001 0.00000 0.00003 0.00003 2.06440 R12 2.90284 0.00000 -0.00001 0.00000 -0.00001 2.90283 R13 2.07527 0.00001 0.00000 0.00002 0.00002 2.07529 R14 2.07304 0.00000 0.00000 0.00001 0.00000 2.07304 R15 2.07069 -0.00001 0.00000 -0.00002 -0.00002 2.07067 R16 2.07204 0.00003 0.00001 0.00007 0.00008 2.07212 A1 1.94742 0.00000 -0.00004 -0.00005 -0.00009 1.94733 A2 1.85295 -0.00002 0.00007 -0.00032 -0.00025 1.85271 A3 1.91419 0.00001 0.00001 0.00009 0.00010 1.91429 A4 1.91312 0.00003 0.00001 0.00029 0.00030 1.91342 A5 1.95333 -0.00002 -0.00003 -0.00006 -0.00009 1.95324 A6 1.87888 0.00000 -0.00001 0.00003 0.00002 1.87890 A7 2.00070 0.00003 -0.00004 0.00009 0.00004 2.00075 A8 1.88249 -0.00001 -0.00001 0.00000 -0.00001 1.88248 A9 1.98419 -0.00001 0.00004 -0.00007 -0.00002 1.98417 A10 1.93352 -0.00002 -0.00004 -0.00005 -0.00009 1.93343 A11 1.87668 0.00000 0.00004 0.00008 0.00011 1.87680 A12 1.77322 0.00000 0.00002 -0.00007 -0.00005 1.77317 A13 2.01676 -0.00003 0.00000 -0.00010 -0.00010 2.01667 A14 1.95476 -0.00001 0.00002 -0.00008 -0.00006 1.95470 A15 1.88300 0.00000 0.00001 -0.00007 -0.00006 1.88294 A16 1.82738 0.00001 0.00002 0.00014 0.00016 1.82754 A17 1.93881 -0.00001 -0.00004 -0.00005 -0.00009 1.93873 A18 1.95674 0.00000 0.00001 0.00007 0.00008 1.95682 A19 1.89821 0.00000 -0.00001 -0.00001 -0.00002 1.89819 A20 1.92620 -0.00003 -0.00003 -0.00017 -0.00020 1.92600 A21 1.90412 0.00000 0.00000 -0.00004 -0.00004 1.90409 A22 1.90451 0.00002 0.00001 0.00013 0.00014 1.90465 A23 1.91753 0.00002 0.00001 0.00013 0.00014 1.91767 A24 1.93906 0.00000 0.00000 -0.00001 -0.00001 1.93905 A25 1.87132 -0.00001 0.00001 -0.00003 -0.00002 1.87130 A26 1.91345 0.00003 -0.00001 0.00003 0.00001 1.91346 A27 1.92200 -0.00002 -0.00002 -0.00010 -0.00012 1.92189 A28 1.90276 0.00000 0.00001 0.00011 0.00012 1.90287 A29 1.93425 -0.00001 0.00003 0.00000 0.00003 1.93428 A30 1.91756 -0.00001 -0.00001 0.00000 -0.00001 1.91755 A31 1.87324 0.00000 0.00001 -0.00004 -0.00003 1.87321 D1 -0.87224 0.00000 -0.00017 0.00004 -0.00013 -0.87237 D2 1.29032 -0.00001 -0.00026 0.00003 -0.00023 1.29009 D3 -3.04092 -0.00002 -0.00022 -0.00009 -0.00031 -3.04122 D4 1.21121 0.00002 -0.00013 0.00016 0.00003 1.21124 D5 -2.90942 0.00001 -0.00022 0.00016 -0.00006 -2.90948 D6 -0.95747 0.00000 -0.00018 0.00004 -0.00014 -0.95761 D7 -3.04675 0.00001 -0.00010 0.00007 -0.00003 -3.04678 D8 -0.88420 0.00000 -0.00019 0.00007 -0.00012 -0.88432 D9 1.06775 -0.00001 -0.00015 -0.00005 -0.00020 1.06755 D10 0.87139 0.00001 0.00015 0.00018 0.00034 0.87173 D11 3.00396 0.00000 0.00017 0.00014 0.00030 3.00426 D12 -1.22837 0.00000 0.00017 0.00010 0.00027 -1.22810 D13 -1.17605 0.00002 0.00009 0.00042 0.00051 -1.17554 D14 0.95652 0.00001 0.00010 0.00037 0.00047 0.95700 D15 3.00738 0.00001 0.00010 0.00033 0.00044 3.00782 D16 3.02383 0.00001 0.00011 0.00023 0.00034 3.02417 D17 -1.12679 0.00000 0.00013 0.00018 0.00031 -1.12648 D18 0.92407 0.00000 0.00013 0.00014 0.00027 0.92434 D19 0.91171 0.00000 0.00009 -0.00008 0.00001 0.91171 D20 -1.22342 0.00001 0.00016 -0.00010 0.00006 -1.22337 D21 3.13635 0.00001 0.00014 -0.00004 0.00010 3.13645 D22 -0.95154 0.00000 0.00002 -0.00007 -0.00006 -0.95160 D23 1.18748 -0.00001 -0.00002 -0.00023 -0.00025 1.18723 D24 -3.07593 0.00000 -0.00002 -0.00021 -0.00023 -3.07615 D25 0.94660 0.00000 -0.00006 0.00029 0.00023 0.94683 D26 -1.16184 -0.00001 -0.00005 0.00026 0.00021 -1.16163 D27 3.08201 -0.00001 -0.00008 0.00025 0.00018 3.08219 D28 -1.16036 0.00001 -0.00005 0.00047 0.00042 -1.15994 D29 3.01439 0.00000 -0.00005 0.00044 0.00039 3.01478 D30 0.97505 0.00000 -0.00007 0.00043 0.00036 0.97541 D31 2.99495 0.00001 -0.00001 0.00047 0.00045 2.99540 D32 0.88651 0.00001 -0.00001 0.00044 0.00043 0.88694 D33 -1.15283 0.00001 -0.00003 0.00043 0.00040 -1.15243 D34 -0.92106 -0.00001 -0.00003 -0.00034 -0.00038 -0.92143 D35 -3.04630 0.00001 -0.00002 -0.00024 -0.00026 -3.04656 D36 1.16967 0.00001 -0.00004 -0.00019 -0.00023 1.16944 D37 1.17935 -0.00001 -0.00004 -0.00042 -0.00046 1.17889 D38 -0.94589 0.00000 -0.00003 -0.00031 -0.00034 -0.94624 D39 -3.01311 0.00000 -0.00005 -0.00027 -0.00031 -3.01343 D40 -3.03603 -0.00001 -0.00002 -0.00038 -0.00041 -3.03644 D41 1.12191 0.00000 -0.00001 -0.00028 -0.00029 1.12162 D42 -0.94531 0.00001 -0.00003 -0.00023 -0.00026 -0.94557 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000910 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-8.567175D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5254 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5337 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3693 -DE/DX = 0.0 ! ! R6 R(2,13) 2.0712 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0883 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4411 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5269 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0977 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5361 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0982 -DE/DX = 0.0 ! ! R14 R(5,10) 1.097 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0958 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.579 -DE/DX = 0.0 ! ! A2 A(2,1,15) 106.1664 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.675 -DE/DX = 0.0 ! ! A4 A(6,1,15) 109.6136 -DE/DX = 0.0 ! ! A5 A(6,1,16) 111.9173 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.6519 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6317 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.8585 -DE/DX = 0.0 ! ! A9 A(1,2,14) 113.6858 -DE/DX = 0.0 ! ! A10 A(3,2,13) 110.7823 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.526 -DE/DX = 0.0 ! ! A12 A(13,2,14) 101.5982 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.552 -DE/DX = 0.0 ! ! A14 A(3,4,5) 111.9997 -DE/DX = 0.0 ! ! A15 A(3,4,11) 107.8882 -DE/DX = 0.0 ! ! A16 A(3,4,12) 104.7013 -DE/DX = 0.0 ! ! A17 A(5,4,11) 111.0858 -DE/DX = 0.0 ! ! A18 A(5,4,12) 112.1132 -DE/DX = 0.0 ! ! A19 A(11,4,12) 108.7594 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.3633 -DE/DX = 0.0 ! ! A21 A(4,5,9) 109.0983 -DE/DX = 0.0 ! ! A22 A(4,5,10) 109.1202 -DE/DX = 0.0 ! ! A23 A(6,5,9) 109.8663 -DE/DX = 0.0 ! ! A24 A(6,5,10) 111.1 -DE/DX = 0.0 ! ! A25 A(9,5,10) 107.2187 -DE/DX = 0.0 ! ! A26 A(1,6,5) 109.6324 -DE/DX = 0.0 ! ! A27 A(1,6,7) 110.1227 -DE/DX = 0.0 ! ! A28 A(1,6,8) 109.0198 -DE/DX = 0.0 ! ! A29 A(5,6,7) 110.8244 -DE/DX = 0.0 ! ! A30 A(5,6,8) 109.8682 -DE/DX = 0.0 ! ! A31 A(7,6,8) 107.3286 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -49.9756 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 73.9297 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -174.2317 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 69.3972 -DE/DX = 0.0 ! ! D5 D(15,1,2,13) -166.6975 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) -54.8589 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -174.5661 -DE/DX = 0.0 ! ! D8 D(16,1,2,13) -50.6608 -DE/DX = 0.0 ! ! D9 D(16,1,2,14) 61.1778 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 49.9269 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 172.114 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -70.3804 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) -67.3825 -DE/DX = 0.0 ! ! D14 D(15,1,6,7) 54.8046 -DE/DX = 0.0 ! ! D15 D(15,1,6,8) 172.3102 -DE/DX = 0.0 ! ! D16 D(16,1,6,5) 173.2527 -DE/DX = 0.0 ! ! D17 D(16,1,6,7) -64.5602 -DE/DX = 0.0 ! ! D18 D(16,1,6,8) 52.9454 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 52.2369 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -70.097 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) 179.6995 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -54.5192 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 68.0375 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -176.2376 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 54.2361 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -66.5683 -DE/DX = 0.0 ! ! D27 D(3,4,5,10) 176.586 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) -66.4837 -DE/DX = 0.0 ! ! D29 D(11,4,5,9) 172.7119 -DE/DX = 0.0 ! ! D30 D(11,4,5,10) 55.8662 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 171.5978 -DE/DX = 0.0 ! ! D32 D(12,4,5,9) 50.7934 -DE/DX = 0.0 ! ! D33 D(12,4,5,10) -66.0523 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) -52.7727 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -174.5402 -DE/DX = 0.0 ! ! D36 D(4,5,6,8) 67.0169 -DE/DX = 0.0 ! ! D37 D(9,5,6,1) 67.5718 -DE/DX = 0.0 ! ! D38 D(9,5,6,7) -54.1957 -DE/DX = 0.0 ! ! D39 D(9,5,6,8) -172.6386 -DE/DX = 0.0 ! ! D40 D(10,5,6,1) -173.9518 -DE/DX = 0.0 ! ! D41 D(10,5,6,7) 64.2808 -DE/DX = 0.0 ! ! D42 D(10,5,6,8) -54.1622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032457 -0.025163 -0.022064 2 6 0 0.089147 -0.109041 1.499985 3 8 0 1.349404 -0.028487 2.029465 4 6 0 2.134483 1.099803 1.596695 5 6 0 2.231287 1.179302 0.074906 6 6 0 0.828442 1.174395 -0.550920 7 1 0 0.889757 1.133688 -1.644205 8 1 0 0.299714 2.098186 -0.287644 9 1 0 2.807448 0.320192 -0.293853 10 1 0 2.784592 2.084822 -0.203131 11 1 0 1.677297 2.007587 2.011292 12 1 0 3.111101 0.953508 2.063795 13 35 0 -1.125835 1.384204 2.264101 14 1 0 -0.380562 -1.002657 1.906382 15 1 0 0.478359 -0.958779 -0.397224 16 1 0 -1.010030 -0.000138 -0.350792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 O 2.437854 1.369338 0.000000 4 C 2.881743 2.377826 1.441068 0.000000 5 C 2.508982 2.877402 2.461050 1.526936 0.000000 6 C 1.533695 2.529818 2.894255 2.514669 1.536117 7 H 2.170079 3.474376 3.880435 3.471877 2.181084 8 H 2.156518 2.848124 3.315657 2.813162 2.169508 9 H 2.809575 3.285004 2.765008 2.152870 1.098187 10 H 3.472617 3.870280 3.392687 2.152273 1.097004 11 H 3.312417 2.695138 2.062387 1.097716 2.177740 12 H 3.845341 3.252552 2.017193 1.092414 2.186488 13 Br 2.924809 2.071192 2.859643 3.340058 4.013082 14 H 2.201132 1.088272 1.989206 3.292673 3.864842 15 H 1.100551 2.114934 2.740982 3.310018 2.804826 16 H 1.093374 2.155325 3.351620 3.858826 3.475404 6 7 8 9 10 6 C 0.000000 7 H 1.095759 0.000000 8 H 1.096475 1.765975 0.000000 9 H 2.170762 2.482491 3.074090 0.000000 10 H 2.185487 2.563542 2.486350 1.767109 0.000000 11 H 2.824836 3.840128 2.681613 3.072172 2.477043 12 H 3.477938 4.326210 3.839720 2.460040 2.554493 13 Br 3.433303 4.404569 3.008881 4.811025 4.676488 14 H 3.498512 4.334092 3.858984 4.093210 4.899059 15 H 2.167167 2.470350 3.064140 2.659155 3.823596 16 H 2.190790 2.562746 2.474344 3.831317 4.332207 11 12 13 14 15 11 H 0.000000 12 H 1.780347 0.000000 13 Br 2.882719 4.263478 0.000000 14 H 3.647925 4.005380 2.525965 0.000000 15 H 4.004714 4.079802 3.891743 2.458917 0.000000 16 H 4.102697 4.870666 2.960993 2.548747 1.771003 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 -0.804855 1.283205 0.769960 2 6 0 -0.015131 0.004298 1.029994 3 8 0 -0.740389 -1.150188 0.902528 4 6 0 -1.465663 -1.295265 -0.334244 5 6 0 -2.381493 -0.103496 -0.603453 6 6 0 -1.582579 1.207423 -0.549746 7 1 0 -2.247527 2.073060 -0.645691 8 1 0 -0.873452 1.246145 -1.385148 9 1 0 -3.179126 -0.085615 0.151184 10 1 0 -2.862137 -0.233288 -1.580978 11 1 0 -0.733043 -1.420731 -1.142024 12 1 0 -2.025359 -2.226403 -0.219826 13 35 0 1.614654 -0.006774 -0.248096 14 1 0 0.470267 -0.019432 2.003729 15 1 0 -1.509896 1.383927 1.608998 16 1 0 -0.131187 2.143938 0.797829 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1890730 1.1658893 1.0710122 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.87794 -61.84017 -56.36021 -56.35694 -56.35685 Alpha occ. eigenvalues -- -19.18008 -10.29380 -10.24190 -10.20141 -10.19595 Alpha occ. eigenvalues -- -10.19455 -8.55096 -6.50338 -6.49270 -6.49240 Alpha occ. eigenvalues -- -2.61921 -2.61633 -2.61608 -2.60758 -2.60758 Alpha occ. eigenvalues -- -1.06895 -0.81396 -0.79183 -0.72789 -0.65963 Alpha occ. eigenvalues -- -0.64369 -0.55688 -0.51935 -0.48341 -0.46723 Alpha occ. eigenvalues -- -0.44841 -0.43472 -0.41225 -0.39496 -0.35922 Alpha occ. eigenvalues -- -0.34971 -0.33976 -0.31342 -0.27414 -0.26389 Alpha occ. eigenvalues -- -0.25967 Alpha virt. eigenvalues -- -0.00203 0.07990 0.11185 0.11987 0.12888 Alpha virt. eigenvalues -- 0.13904 0.15689 0.15937 0.16653 0.17196 Alpha virt. eigenvalues -- 0.18055 0.21315 0.22816 0.23947 0.24770 Alpha virt. eigenvalues -- 0.27129 0.32625 0.43169 0.46601 0.47574 Alpha virt. eigenvalues -- 0.47944 0.48683 0.51334 0.52679 0.52873 Alpha virt. eigenvalues -- 0.53837 0.54788 0.55954 0.56906 0.62891 Alpha virt. eigenvalues -- 0.63583 0.65358 0.67038 0.69212 0.73450 Alpha virt. eigenvalues -- 0.75683 0.78899 0.82533 0.84644 0.84973 Alpha virt. eigenvalues -- 0.85634 0.87945 0.89662 0.91921 0.94244 Alpha virt. eigenvalues -- 0.95059 0.95961 0.96632 1.05101 1.07348 Alpha virt. eigenvalues -- 1.10883 1.16940 1.29274 1.32676 1.39011 Alpha virt. eigenvalues -- 1.41017 1.44741 1.50378 1.56323 1.58225 Alpha virt. eigenvalues -- 1.62577 1.70114 1.71550 1.75997 1.79280 Alpha virt. eigenvalues -- 1.86709 1.90677 1.92957 1.94019 1.96692 Alpha virt. eigenvalues -- 2.00140 2.04614 2.10280 2.16080 2.17527 Alpha virt. eigenvalues -- 2.21283 2.26670 2.34705 2.36889 2.37752 Alpha virt. eigenvalues -- 2.38672 2.41825 2.49702 2.60782 2.66550 Alpha virt. eigenvalues -- 2.67572 2.73429 2.81407 2.93091 3.95710 Alpha virt. eigenvalues -- 4.15964 4.21457 4.39642 4.51656 4.53901 Alpha virt. eigenvalues -- 8.67589 73.55307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.143576 0.329376 -0.039400 -0.021151 -0.039367 0.368634 2 C 0.329376 4.822371 0.269237 -0.035307 -0.016516 -0.032955 3 O -0.039400 0.269237 8.165063 0.241810 -0.039408 -0.010018 4 C -0.021151 -0.035307 0.241810 4.864921 0.359904 -0.037603 5 C -0.039367 -0.016516 -0.039408 0.359904 5.070812 0.371634 6 C 0.368634 -0.032955 -0.010018 -0.037603 0.371634 5.020433 7 H -0.033363 0.004268 -0.000078 0.004349 -0.033135 0.376248 8 H -0.040354 -0.005392 -0.000318 -0.002920 -0.038300 0.376515 9 H -0.002609 -0.000867 0.001085 -0.037831 0.370816 -0.042971 10 H 0.004818 0.000247 0.002888 -0.027822 0.358926 -0.031830 11 H -0.000253 -0.006364 -0.039903 0.364447 -0.046052 -0.007199 12 H -0.000112 0.005049 -0.034732 0.381380 -0.036098 0.004540 13 Br -0.060207 0.236244 -0.050289 -0.013391 -0.001248 -0.013127 14 H -0.048578 0.384100 -0.041693 0.005482 -0.000293 0.004369 15 H 0.352711 -0.034249 0.000595 -0.000402 -0.003730 -0.038905 16 H 0.362340 -0.028165 0.003089 0.000179 0.004753 -0.029858 7 8 9 10 11 12 1 C -0.033363 -0.040354 -0.002609 0.004818 -0.000253 -0.000112 2 C 0.004268 -0.005392 -0.000867 0.000247 -0.006364 0.005049 3 O -0.000078 -0.000318 0.001085 0.002888 -0.039903 -0.034732 4 C 0.004349 -0.002920 -0.037831 -0.027822 0.364447 0.381380 5 C -0.033135 -0.038300 0.370816 0.358926 -0.046052 -0.036098 6 C 0.376248 0.376515 -0.042971 -0.031830 -0.007199 0.004540 7 H 0.583175 -0.032411 -0.004498 -0.002511 -0.000071 -0.000140 8 H -0.032411 0.558746 0.005207 -0.003930 0.003414 -0.000039 9 H -0.004498 0.005207 0.594601 -0.032195 0.005563 -0.005971 10 H -0.002511 -0.003930 -0.032195 0.586523 -0.000695 -0.000025 11 H -0.000071 0.003414 0.005563 -0.000695 0.580419 -0.036346 12 H -0.000140 -0.000039 -0.005971 -0.000025 -0.036346 0.565709 13 Br 0.000083 0.013648 0.000130 0.000026 0.019321 0.000062 14 H -0.000124 0.000038 -0.000077 0.000016 -0.000072 -0.000173 15 H -0.004528 0.005582 0.004578 -0.000036 0.000134 -0.000031 16 H -0.002283 -0.004201 -0.000019 -0.000104 0.000039 0.000012 13 14 15 16 1 C -0.060207 -0.048578 0.352711 0.362340 2 C 0.236244 0.384100 -0.034249 -0.028165 3 O -0.050289 -0.041693 0.000595 0.003089 4 C -0.013391 0.005482 -0.000402 0.000179 5 C -0.001248 -0.000293 -0.003730 0.004753 6 C -0.013127 0.004369 -0.038905 -0.029858 7 H 0.000083 -0.000124 -0.004528 -0.002283 8 H 0.013648 0.000038 0.005582 -0.004201 9 H 0.000130 -0.000077 0.004578 -0.000019 10 H 0.000026 0.000016 -0.000036 -0.000104 11 H 0.019321 -0.000072 0.000134 0.000039 12 H 0.000062 -0.000173 -0.000031 0.000012 13 Br 35.130330 -0.043542 0.005609 0.001174 14 H -0.043542 0.557382 -0.003680 -0.000080 15 H 0.005609 -0.003680 0.595368 -0.030652 16 H 0.001174 -0.000080 -0.030652 0.556825 Mulliken charges: 1 1 C -0.276062 2 C 0.108926 3 O -0.427930 4 C -0.046046 5 C -0.282697 6 C -0.277908 7 H 0.145019 8 H 0.164716 9 H 0.145058 10 H 0.145704 11 H 0.163619 12 H 0.156915 13 Br -0.224823 14 H 0.186923 15 H 0.151635 16 H 0.166951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042524 2 C 0.295850 3 O -0.427930 4 C 0.274488 5 C 0.008064 6 C 0.031827 13 Br -0.224823 Electronic spatial extent (au): = 1150.8362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7879 Y= 0.8676 Z= 0.1571 Tot= 2.9240 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2318 YY= -54.9442 ZZ= -53.4881 XY= 0.3585 XZ= 1.5988 YZ= 2.5121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6771 YY= -0.3895 ZZ= 1.0666 XY= 0.3585 XZ= 1.5988 YZ= 2.5121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.3112 YYY= -3.7495 ZZZ= -1.4127 XYY= 11.1290 XXY= -3.3853 XXZ= -4.4450 XZZ= 16.6056 YZZ= 0.2674 YYZ= -3.8374 XYZ= -2.0381 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.3243 YYYY= -320.1690 ZZZZ= -210.2756 XXXY= 6.9164 XXXZ= -20.7949 YYYX= 8.9858 YYYZ= 1.1357 ZZZX= -10.0256 ZZZY= -0.7027 XXYY= -186.7603 XXZZ= -170.3455 YYZZ= -94.7123 XXYZ= 1.0055 YYXZ= -2.0888 ZZXY= -0.8360 N-N= 5.326830441128D+02 E-N=-7.830046466886D+03 KE= 2.824602386436D+03 B after Tr= 0.366319 -0.174027 -0.248109 Rot= 0.999702 -0.014878 -0.002212 -0.019218 Ang= -2.80 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 Br,2,B12,1,A11,6,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.52541244 B2=1.36933779 B3=1.44106758 B4=1.52693565 B5=1.53369535 B6=1.0957595 B7=1.09647504 B8=1.09818679 B9=1.09700438 B10=1.09771641 B11=1.09241354 B12=2.07119179 B13=1.08827154 B14=1.10055134 B15=1.09337414 A1=114.63173613 A2=115.55197177 A3=111.9996941 A4=111.57903179 A5=110.12267903 A6=109.0198334 A7=109.86632993 A8=111.09996351 A9=107.88819342 A10=104.70131428 A11=107.85854267 A12=113.68584667 A13=106.16642973 A14=109.67502007 D1=52.23693326 D2=-54.51917657 D3=-49.97563233 D4=172.11401003 D5=-70.38039142 D6=67.57183772 D7=-173.95175088 D8=68.03747201 D9=-176.23757744 D10=73.92973839 D11=-174.23169235 D12=69.39717079 D13=-174.56612515 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C5H9Br1O1\BESSELMAN\05-Sep-2 017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H9OBr ax C1\\0, 1\C,0.0042869552,-0.0608870739,0.003855262\C,0.0609772137,-0.144765466 1,1.5259044524\O,1.3212345857,-0.0642114939,2.0553838041\C,2.106312706 ,1.0640787437,1.6226145126\C,2.2031172839,1.1435772196,0.1008256456\C, 0.8002725268,1.138670868,-0.5250011848\H,0.8615874302,1.0979635125,-1. 6182862664\H,0.2715441644,2.0624616026,-0.2617246739\H,2.7792777284,0. 2844673479,-0.2679338984\H,2.7564218,2.049097857,-0.1772123058\H,1.649 1268166,1.9718626466,2.0372116355\H,3.0829308843,0.9177830419,2.089713 9088\Br,-1.1540048709,1.3484795492,2.2900204684\H,-0.4087320431,-1.038 3815919,1.932301276\H,0.4501893091,-0.9945031447,-0.3713051986\H,-1.03 81997229,-0.0358620442,-0.3248730145\\Version=EM64L-G09RevD.01\State=1 -A\HF=-2842.8863407\RMSD=9.517e-09\RMSF=3.211e-05\Dipole=0.6985405,-0. 2317778,-0.884135\Quadrupole=0.1819446,0.6113727,-0.7933173,2.1122894, 0.0148092,0.6892337\PG=C01 [X(C5H9Br1O1)]\\@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 14 minutes 12.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 5 07:19:12 2017. 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-13362/152939/Gau-3336.chk" ------------- C5H9OBr ax C1 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0324568011,-0.0251625379,-0.0220639083 C,0,0.0891470597,-0.1090409301,1.499985282 O,0,1.3494044316,-0.0284869579,2.0294646337 C,0,2.1344825519,1.0998032797,1.5966953423 C,0,2.2312871298,1.1793017556,0.0749064752 C,0,0.8284423727,1.174395404,-0.5509203551 H,0,0.8897572761,1.1336880485,-1.6442054368 H,0,0.2997140103,2.0981861386,-0.2876438442 H,0,2.8074475744,0.3201918839,-0.2938530687 H,0,2.7845916459,2.084822393,-0.2031314761 H,0,1.6772966625,2.0075871826,2.0112924651 H,0,3.1111007302,0.9535075779,2.0637947385 Br,0,-1.125835025,1.3842040852,2.264101298 H,0,-0.3805621972,-1.0026570559,1.9063821056 H,0,0.478359155,-0.9587786087,-0.397224369 H,0,-1.010029877,-0.0001375082,-0.3507921849 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5254 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5337 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0934 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3693 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.0712 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0883 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4411 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5269 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0977 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0924 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5361 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0982 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.097 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0958 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0965 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.579 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 106.1664 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.675 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 109.6136 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 111.9173 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.6519 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.6317 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 107.8585 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 113.6858 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 110.7823 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 107.526 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 101.5982 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.552 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 111.9997 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 107.8882 calculate D2E/DX2 analytically ! ! A16 A(3,4,12) 104.7013 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 111.0858 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 112.1132 calculate D2E/DX2 analytically ! ! A19 A(11,4,12) 108.7594 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 110.3633 calculate D2E/DX2 analytically ! ! A21 A(4,5,9) 109.0983 calculate D2E/DX2 analytically ! ! A22 A(4,5,10) 109.1202 calculate D2E/DX2 analytically ! ! A23 A(6,5,9) 109.8663 calculate D2E/DX2 analytically ! ! A24 A(6,5,10) 111.1 calculate D2E/DX2 analytically ! ! A25 A(9,5,10) 107.2187 calculate D2E/DX2 analytically ! ! A26 A(1,6,5) 109.6324 calculate D2E/DX2 analytically ! ! A27 A(1,6,7) 110.1227 calculate D2E/DX2 analytically ! ! A28 A(1,6,8) 109.0198 calculate D2E/DX2 analytically ! ! A29 A(5,6,7) 110.8244 calculate D2E/DX2 analytically ! ! A30 A(5,6,8) 109.8682 calculate D2E/DX2 analytically ! ! A31 A(7,6,8) 107.3286 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -49.9756 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 73.9297 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -174.2317 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) 69.3972 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,13) -166.6975 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,14) -54.8589 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -174.5661 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,13) -50.6608 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,14) 61.1778 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 49.9269 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 172.114 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -70.3804 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,5) -67.3825 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,7) 54.8046 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,8) 172.3102 calculate D2E/DX2 analytically ! ! D16 D(16,1,6,5) 173.2527 calculate D2E/DX2 analytically ! ! D17 D(16,1,6,7) -64.5602 calculate D2E/DX2 analytically ! ! D18 D(16,1,6,8) 52.9454 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 52.2369 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,4) -70.097 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,4) 179.6995 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -54.5192 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 68.0375 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) -176.2376 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 54.2361 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -66.5683 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,10) 176.586 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) -66.4837 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,9) 172.7119 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,10) 55.8662 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,6) 171.5978 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,9) 50.7934 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,10) -66.0523 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) -52.7727 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) -174.5402 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,8) 67.0169 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,1) 67.5718 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,7) -54.1957 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,8) -172.6386 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,1) -173.9518 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,7) 64.2808 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,8) -54.1622 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 0.032457 -0.025163 -0.022064 2 6 0 0.089147 -0.109041 1.499985 3 8 0 1.349404 -0.028487 2.029465 4 6 0 2.134483 1.099803 1.596695 5 6 0 2.231287 1.179302 0.074906 6 6 0 0.828442 1.174395 -0.550920 7 1 0 0.889757 1.133688 -1.644205 8 1 0 0.299714 2.098186 -0.287644 9 1 0 2.807448 0.320192 -0.293853 10 1 0 2.784592 2.084822 -0.203131 11 1 0 1.677297 2.007587 2.011292 12 1 0 3.111101 0.953508 2.063795 13 35 0 -1.125835 1.384204 2.264101 14 1 0 -0.380562 -1.002657 1.906382 15 1 0 0.478359 -0.958779 -0.397224 16 1 0 -1.010030 -0.000138 -0.350792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525412 0.000000 3 O 2.437854 1.369338 0.000000 4 C 2.881743 2.377826 1.441068 0.000000 5 C 2.508982 2.877402 2.461050 1.526936 0.000000 6 C 1.533695 2.529818 2.894255 2.514669 1.536117 7 H 2.170079 3.474376 3.880435 3.471877 2.181084 8 H 2.156518 2.848124 3.315657 2.813162 2.169508 9 H 2.809575 3.285004 2.765008 2.152870 1.098187 10 H 3.472617 3.870280 3.392687 2.152273 1.097004 11 H 3.312417 2.695138 2.062387 1.097716 2.177740 12 H 3.845341 3.252552 2.017193 1.092414 2.186488 13 Br 2.924809 2.071192 2.859643 3.340058 4.013082 14 H 2.201132 1.088272 1.989206 3.292673 3.864842 15 H 1.100551 2.114934 2.740982 3.310018 2.804826 16 H 1.093374 2.155325 3.351620 3.858826 3.475404 6 7 8 9 10 6 C 0.000000 7 H 1.095759 0.000000 8 H 1.096475 1.765975 0.000000 9 H 2.170762 2.482491 3.074090 0.000000 10 H 2.185487 2.563542 2.486350 1.767109 0.000000 11 H 2.824836 3.840128 2.681613 3.072172 2.477043 12 H 3.477938 4.326210 3.839720 2.460040 2.554493 13 Br 3.433303 4.404569 3.008881 4.811025 4.676488 14 H 3.498512 4.334092 3.858984 4.093210 4.899059 15 H 2.167167 2.470350 3.064140 2.659155 3.823596 16 H 2.190790 2.562746 2.474344 3.831317 4.332207 11 12 13 14 15 11 H 0.000000 12 H 1.780347 0.000000 13 Br 2.882719 4.263478 0.000000 14 H 3.647925 4.005380 2.525965 0.000000 15 H 4.004714 4.079802 3.891743 2.458917 0.000000 16 H 4.102697 4.870666 2.960993 2.548747 1.771003 16 16 H 0.000000 Stoichiometry C5H9BrO Framework group C1[X(C5H9BrO)] Deg. of freedom 42 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 -0.804855 1.283205 0.769960 2 6 0 -0.015131 0.004298 1.029994 3 8 0 -0.740389 -1.150188 0.902528 4 6 0 -1.465663 -1.295265 -0.334244 5 6 0 -2.381493 -0.103496 -0.603453 6 6 0 -1.582579 1.207423 -0.549746 7 1 0 -2.247527 2.073060 -0.645691 8 1 0 -0.873452 1.246145 -1.385148 9 1 0 -3.179126 -0.085615 0.151184 10 1 0 -2.862137 -0.233288 -1.580978 11 1 0 -0.733043 -1.420731 -1.142024 12 1 0 -2.025359 -2.226403 -0.219826 13 35 0 1.614654 -0.006774 -0.248096 14 1 0 0.470267 -0.019432 2.003729 15 1 0 -1.509896 1.383927 1.608998 16 1 0 -0.131187 2.143938 0.797829 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1890730 1.1658893 1.0710122 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 532.6830441128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.42D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/152939/Gau-3336.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=47419566. 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) = -2842.88634069 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 138 NOA= 41 NOB= 41 NVA= 97 NVB= 97 **** Warning!!: The largest alpha MO coefficient is 0.19738602D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=47346135. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.80D-15 1.96D-09 XBig12= 6.93D+01 4.55D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.80D-15 1.96D-09 XBig12= 6.24D+00 4.29D-01. 48 vectors produced by pass 2 Test12= 7.80D-15 1.96D-09 XBig12= 1.75D-01 6.34D-02. 48 vectors produced by pass 3 Test12= 7.80D-15 1.96D-09 XBig12= 6.12D-04 3.68D-03. 48 vectors produced by pass 4 Test12= 7.80D-15 1.96D-09 XBig12= 7.95D-07 1.13D-04. 22 vectors produced by pass 5 Test12= 7.80D-15 1.96D-09 XBig12= 4.83D-10 2.57D-06. 3 vectors produced by pass 6 Test12= 7.80D-15 1.96D-09 XBig12= 3.09D-13 6.74D-08. 1 vectors produced by pass 7 Test12= 7.80D-15 1.96D-09 XBig12= 2.52D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 266 with 51 vectors. Isotropic polarizability for W= 0.000000 71.00 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.87794 -61.84017 -56.36021 -56.35694 -56.35685 Alpha occ. eigenvalues -- -19.18008 -10.29380 -10.24190 -10.20141 -10.19595 Alpha occ. eigenvalues -- -10.19455 -8.55096 -6.50338 -6.49270 -6.49240 Alpha occ. eigenvalues -- -2.61921 -2.61633 -2.61608 -2.60758 -2.60758 Alpha occ. eigenvalues -- -1.06895 -0.81396 -0.79183 -0.72789 -0.65963 Alpha occ. eigenvalues -- -0.64369 -0.55688 -0.51935 -0.48341 -0.46723 Alpha occ. eigenvalues -- -0.44841 -0.43472 -0.41225 -0.39496 -0.35922 Alpha occ. eigenvalues -- -0.34971 -0.33976 -0.31342 -0.27414 -0.26389 Alpha occ. eigenvalues -- -0.25967 Alpha virt. eigenvalues -- -0.00203 0.07990 0.11185 0.11987 0.12888 Alpha virt. eigenvalues -- 0.13904 0.15689 0.15937 0.16653 0.17196 Alpha virt. eigenvalues -- 0.18055 0.21315 0.22816 0.23947 0.24770 Alpha virt. eigenvalues -- 0.27129 0.32625 0.43169 0.46601 0.47574 Alpha virt. eigenvalues -- 0.47944 0.48683 0.51334 0.52679 0.52873 Alpha virt. eigenvalues -- 0.53837 0.54788 0.55954 0.56906 0.62891 Alpha virt. eigenvalues -- 0.63583 0.65358 0.67038 0.69212 0.73450 Alpha virt. eigenvalues -- 0.75683 0.78899 0.82533 0.84644 0.84973 Alpha virt. eigenvalues -- 0.85634 0.87945 0.89662 0.91921 0.94244 Alpha virt. eigenvalues -- 0.95059 0.95961 0.96632 1.05101 1.07348 Alpha virt. eigenvalues -- 1.10883 1.16940 1.29274 1.32676 1.39011 Alpha virt. eigenvalues -- 1.41017 1.44741 1.50378 1.56323 1.58225 Alpha virt. eigenvalues -- 1.62577 1.70114 1.71550 1.75997 1.79280 Alpha virt. eigenvalues -- 1.86709 1.90677 1.92957 1.94019 1.96692 Alpha virt. eigenvalues -- 2.00140 2.04614 2.10280 2.16080 2.17527 Alpha virt. eigenvalues -- 2.21283 2.26670 2.34705 2.36889 2.37752 Alpha virt. eigenvalues -- 2.38672 2.41825 2.49702 2.60782 2.66550 Alpha virt. eigenvalues -- 2.67572 2.73429 2.81407 2.93091 3.95710 Alpha virt. eigenvalues -- 4.15964 4.21457 4.39642 4.51656 4.53901 Alpha virt. eigenvalues -- 8.67589 73.55307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.143576 0.329376 -0.039400 -0.021151 -0.039367 0.368634 2 C 0.329376 4.822369 0.269237 -0.035307 -0.016516 -0.032955 3 O -0.039400 0.269237 8.165063 0.241810 -0.039408 -0.010018 4 C -0.021151 -0.035307 0.241810 4.864920 0.359904 -0.037603 5 C -0.039367 -0.016516 -0.039408 0.359904 5.070812 0.371634 6 C 0.368634 -0.032955 -0.010018 -0.037603 0.371634 5.020433 7 H -0.033363 0.004268 -0.000078 0.004349 -0.033135 0.376248 8 H -0.040354 -0.005392 -0.000318 -0.002920 -0.038300 0.376515 9 H -0.002609 -0.000867 0.001085 -0.037831 0.370816 -0.042971 10 H 0.004818 0.000247 0.002888 -0.027822 0.358926 -0.031830 11 H -0.000253 -0.006364 -0.039903 0.364447 -0.046052 -0.007199 12 H -0.000112 0.005049 -0.034732 0.381380 -0.036098 0.004540 13 Br -0.060207 0.236243 -0.050289 -0.013391 -0.001248 -0.013127 14 H -0.048578 0.384100 -0.041693 0.005482 -0.000293 0.004369 15 H 0.352711 -0.034249 0.000595 -0.000402 -0.003729 -0.038905 16 H 0.362340 -0.028165 0.003089 0.000179 0.004753 -0.029858 7 8 9 10 11 12 1 C -0.033363 -0.040354 -0.002609 0.004818 -0.000253 -0.000112 2 C 0.004268 -0.005392 -0.000867 0.000247 -0.006364 0.005049 3 O -0.000078 -0.000318 0.001085 0.002888 -0.039903 -0.034732 4 C 0.004349 -0.002920 -0.037831 -0.027822 0.364447 0.381380 5 C -0.033135 -0.038300 0.370816 0.358926 -0.046052 -0.036098 6 C 0.376248 0.376515 -0.042971 -0.031830 -0.007199 0.004540 7 H 0.583175 -0.032411 -0.004498 -0.002511 -0.000071 -0.000140 8 H -0.032411 0.558746 0.005207 -0.003930 0.003414 -0.000039 9 H -0.004498 0.005207 0.594601 -0.032195 0.005563 -0.005971 10 H -0.002511 -0.003930 -0.032195 0.586523 -0.000695 -0.000025 11 H -0.000071 0.003414 0.005563 -0.000695 0.580419 -0.036346 12 H -0.000140 -0.000039 -0.005971 -0.000025 -0.036346 0.565709 13 Br 0.000083 0.013648 0.000130 0.000026 0.019321 0.000062 14 H -0.000124 0.000038 -0.000077 0.000016 -0.000072 -0.000173 15 H -0.004528 0.005582 0.004578 -0.000036 0.000134 -0.000031 16 H -0.002283 -0.004201 -0.000019 -0.000104 0.000039 0.000012 13 14 15 16 1 C -0.060207 -0.048578 0.352711 0.362340 2 C 0.236243 0.384100 -0.034249 -0.028165 3 O -0.050289 -0.041693 0.000595 0.003089 4 C -0.013391 0.005482 -0.000402 0.000179 5 C -0.001248 -0.000293 -0.003729 0.004753 6 C -0.013127 0.004369 -0.038905 -0.029858 7 H 0.000083 -0.000124 -0.004528 -0.002283 8 H 0.013648 0.000038 0.005582 -0.004201 9 H 0.000130 -0.000077 0.004578 -0.000019 10 H 0.000026 0.000016 -0.000036 -0.000104 11 H 0.019321 -0.000072 0.000134 0.000039 12 H 0.000062 -0.000173 -0.000031 0.000012 13 Br 35.130331 -0.043542 0.005609 0.001174 14 H -0.043542 0.557383 -0.003680 -0.000080 15 H 0.005609 -0.003680 0.595368 -0.030652 16 H 0.001174 -0.000080 -0.030652 0.556825 Mulliken charges: 1 1 C -0.276062 2 C 0.108928 3 O -0.427930 4 C -0.046046 5 C -0.282697 6 C -0.277908 7 H 0.145019 8 H 0.164716 9 H 0.145057 10 H 0.145704 11 H 0.163618 12 H 0.156915 13 Br -0.224823 14 H 0.186923 15 H 0.151635 16 H 0.166951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042524 2 C 0.295851 3 O -0.427930 4 C 0.274488 5 C 0.008064 6 C 0.031827 13 Br -0.224823 APT charges: 1 1 C -0.013208 2 C 0.935522 3 O -0.823968 4 C 0.487098 5 C 0.068372 6 C 0.087735 7 H -0.038781 8 H -0.008540 9 H -0.038543 10 H -0.032461 11 H -0.023729 12 H -0.032824 13 Br -0.453398 14 H -0.061082 15 H -0.045939 16 H -0.006254 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.065401 2 C 0.874440 3 O -0.823968 4 C 0.430546 5 C -0.002633 6 C 0.040414 13 Br -0.453398 Electronic spatial extent (au): = 1150.8362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7879 Y= 0.8676 Z= 0.1571 Tot= 2.9240 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2318 YY= -54.9442 ZZ= -53.4881 XY= 0.3585 XZ= 1.5988 YZ= 2.5121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6771 YY= -0.3895 ZZ= 1.0666 XY= 0.3585 XZ= 1.5988 YZ= 2.5121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.3112 YYY= -3.7495 ZZZ= -1.4127 XYY= 11.1291 XXY= -3.3853 XXZ= -4.4450 XZZ= 16.6056 YZZ= 0.2674 YYZ= -3.8374 XYZ= -2.0381 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.3245 YYYY= -320.1690 ZZZZ= -210.2757 XXXY= 6.9164 XXXZ= -20.7948 YYYX= 8.9858 YYYZ= 1.1357 ZZZX= -10.0256 ZZZY= -0.7027 XXYY= -186.7603 XXZZ= -170.3455 YYZZ= -94.7123 XXYZ= 1.0055 YYXZ= -2.0888 ZZXY= -0.8360 N-N= 5.326830441128D+02 E-N=-7.830046468763D+03 KE= 2.824602388038D+03 Exact polarizability: 85.403 1.733 64.134 -3.439 2.381 63.461 Approx polarizability: 121.887 5.042 91.640 -15.264 0.584 101.436 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.2898 -14.1653 -0.0051 0.0017 0.0026 19.5519 Low frequencies --- 118.7236 181.1903 256.8808 Diagonal vibrational polarizability: 25.2102809 3.2347817 3.6708406 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 -- 118.6907 181.1513 256.8789 Red. masses -- 4.3203 2.8699 3.2138 Frc consts -- 0.0359 0.0555 0.1249 IR Inten -- 2.3788 2.1040 7.0750 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.12 -0.05 0.08 0.02 -0.14 -0.03 0.10 2 6 0.02 -0.01 0.11 0.01 0.11 0.00 -0.06 0.01 0.03 3 8 0.00 0.00 0.12 0.04 0.09 0.01 -0.10 0.05 0.09 4 6 0.13 -0.03 0.05 0.21 0.07 -0.09 -0.10 -0.03 0.09 5 6 0.24 0.01 -0.16 0.04 -0.06 -0.03 -0.02 -0.01 -0.16 6 6 0.22 0.02 0.00 -0.18 0.07 0.09 -0.10 0.04 0.07 7 1 0.21 0.00 -0.07 -0.33 -0.03 0.25 -0.16 -0.01 0.14 8 1 0.35 0.06 0.12 -0.27 0.29 0.02 -0.05 0.20 0.12 9 1 0.06 0.03 -0.35 0.02 -0.26 -0.04 -0.27 -0.02 -0.43 10 1 0.46 0.00 -0.27 0.08 -0.05 -0.05 0.30 -0.02 -0.32 11 1 0.23 -0.14 0.15 0.33 0.29 -0.02 -0.07 -0.20 0.15 12 1 0.05 0.02 0.05 0.37 -0.05 -0.25 -0.19 0.04 0.20 13 35 -0.11 0.01 -0.04 -0.02 -0.06 0.00 0.09 -0.01 -0.04 14 1 0.07 -0.02 0.08 0.01 0.14 0.01 0.03 0.01 -0.02 15 1 -0.10 -0.10 0.04 0.03 0.05 0.09 -0.15 -0.20 0.11 16 1 -0.01 0.00 0.26 -0.09 0.11 -0.05 -0.23 0.04 0.20 4 5 6 A A A Frequencies -- 338.5356 361.6142 453.1263 Red. masses -- 2.5741 2.2841 3.8662 Frc consts -- 0.1738 0.1760 0.4677 IR Inten -- 1.0861 4.0819 9.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.00 0.07 0.10 0.02 -0.05 0.07 0.06 0.14 2 6 0.03 0.10 -0.04 0.11 0.01 -0.10 0.12 0.11 -0.02 3 8 0.20 0.01 -0.09 0.13 -0.02 -0.07 -0.05 0.21 -0.13 4 6 -0.01 0.03 0.03 -0.08 -0.07 0.07 -0.06 -0.03 -0.08 5 6 0.00 0.05 0.04 0.03 0.00 -0.09 -0.12 -0.11 -0.05 6 6 0.03 0.02 -0.06 -0.07 0.07 0.05 0.08 -0.22 0.14 7 1 0.10 0.05 -0.24 -0.21 -0.01 0.28 0.26 -0.12 -0.17 8 1 0.18 -0.10 0.06 -0.20 0.31 -0.05 0.23 -0.48 0.25 9 1 0.04 0.14 0.08 -0.13 0.00 -0.27 -0.22 -0.17 -0.16 10 1 -0.07 -0.02 0.08 0.24 0.00 -0.19 0.04 0.09 -0.16 11 1 -0.16 -0.07 -0.08 -0.23 -0.38 -0.03 -0.11 -0.02 -0.13 12 1 -0.06 0.08 0.17 -0.25 0.06 0.32 0.09 -0.10 0.07 13 35 -0.01 -0.03 0.01 -0.03 0.00 0.03 -0.01 0.00 0.01 14 1 0.02 0.14 -0.03 0.06 0.02 -0.07 0.12 -0.09 -0.02 15 1 -0.38 -0.37 -0.03 0.21 0.07 0.04 0.16 0.04 0.21 16 1 -0.42 0.16 0.38 0.13 0.00 -0.15 -0.03 0.15 -0.05 7 8 9 A A A Frequencies -- 490.7266 538.9954 694.1797 Red. masses -- 3.2071 2.3704 2.3916 Frc consts -- 0.4550 0.4057 0.6790 IR Inten -- 25.8068 52.4752 42.4853 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.21 -0.07 -0.01 0.06 0.01 0.05 -0.11 -0.02 2 6 0.21 -0.06 -0.04 -0.11 0.00 0.19 0.01 0.01 0.27 3 8 0.02 0.02 0.10 0.16 -0.10 -0.02 0.03 0.12 -0.06 4 6 0.02 0.19 0.06 -0.01 0.08 0.02 -0.02 0.02 -0.05 5 6 -0.15 0.05 -0.07 -0.10 0.02 -0.05 -0.01 -0.01 -0.06 6 6 -0.04 -0.05 -0.06 -0.03 -0.04 0.01 0.01 -0.04 -0.07 7 1 0.12 0.09 0.07 0.11 0.05 -0.16 -0.14 -0.09 0.39 8 1 -0.10 -0.10 -0.11 0.06 -0.23 0.07 -0.21 0.31 -0.22 9 1 -0.30 0.09 -0.23 -0.34 0.02 -0.31 0.23 0.04 0.19 10 1 0.07 -0.08 -0.17 0.23 -0.03 -0.21 -0.33 -0.02 0.10 11 1 0.08 0.46 0.07 -0.05 0.23 -0.03 -0.09 -0.23 -0.07 12 1 0.20 0.06 -0.15 0.08 0.02 -0.04 -0.09 0.09 0.24 13 35 -0.02 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 14 1 0.20 0.02 -0.03 -0.10 0.01 0.19 -0.08 -0.08 0.32 15 1 0.00 -0.43 -0.08 0.09 0.47 0.04 -0.12 -0.09 -0.16 16 1 -0.14 -0.07 0.04 0.20 -0.10 -0.29 -0.05 -0.04 0.05 10 11 12 A A A Frequencies -- 826.2501 844.0506 885.1748 Red. masses -- 3.2478 1.6145 2.7237 Frc consts -- 1.3063 0.6777 1.2574 IR Inten -- 18.6456 2.3768 16.6926 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.13 0.12 0.09 0.10 0.00 0.00 -0.10 -0.12 2 6 0.18 -0.02 0.06 -0.01 0.02 0.03 -0.10 0.14 -0.04 3 8 0.02 -0.09 0.13 0.00 -0.02 -0.02 0.07 -0.01 0.11 4 6 -0.01 -0.13 -0.12 -0.05 -0.08 0.02 -0.02 -0.14 -0.11 5 6 -0.16 0.00 -0.16 -0.07 -0.07 0.05 -0.09 0.08 -0.04 6 6 -0.06 0.12 -0.09 0.08 0.06 -0.05 0.10 -0.02 0.14 7 1 0.07 0.20 -0.29 -0.08 -0.04 0.16 0.21 0.09 0.36 8 1 0.11 0.00 0.04 -0.15 0.18 -0.23 0.03 0.04 0.09 9 1 0.16 -0.04 0.19 -0.26 0.07 -0.16 -0.04 0.04 0.01 10 1 -0.61 0.04 0.05 0.17 -0.05 -0.07 -0.16 0.51 -0.05 11 1 0.08 -0.22 -0.01 -0.04 0.31 -0.03 0.09 -0.04 -0.02 12 1 -0.01 -0.12 -0.03 0.25 -0.29 -0.16 0.12 -0.21 -0.07 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.26 -0.07 0.02 -0.06 -0.06 0.05 -0.12 0.49 -0.02 15 1 0.07 0.14 0.16 -0.21 -0.22 -0.21 -0.01 -0.13 -0.12 16 1 -0.02 0.16 0.03 -0.06 0.20 0.45 -0.03 -0.08 -0.08 13 14 15 A A A Frequencies -- 897.9470 934.7692 1023.6511 Red. masses -- 2.5150 1.4348 2.1912 Frc consts -- 1.1948 0.7387 1.3528 IR Inten -- 23.9153 1.7351 34.3806 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.12 0.04 -0.05 -0.02 0.08 0.13 0.02 0.06 2 6 -0.13 -0.03 -0.04 -0.03 0.02 -0.07 -0.13 0.07 -0.07 3 8 0.01 0.11 -0.07 0.02 0.01 0.00 0.05 -0.05 0.07 4 6 0.12 -0.06 0.10 -0.06 0.02 0.06 -0.05 0.15 -0.07 5 6 -0.12 -0.05 -0.02 -0.01 -0.03 -0.07 0.00 -0.10 -0.06 6 6 -0.01 0.18 -0.03 0.08 -0.05 -0.03 0.00 -0.04 -0.01 7 1 0.29 0.39 -0.14 -0.16 -0.20 0.23 -0.06 -0.09 -0.02 8 1 0.15 -0.07 0.08 0.13 0.42 0.04 -0.06 -0.07 -0.07 9 1 -0.07 -0.12 0.03 0.16 0.36 0.10 0.13 -0.31 0.09 10 1 -0.15 -0.25 0.02 -0.25 -0.17 0.07 -0.14 -0.28 0.03 11 1 0.11 -0.12 0.10 0.00 0.33 0.06 -0.04 -0.08 -0.01 12 1 0.24 -0.12 0.26 0.20 -0.15 -0.11 -0.32 0.33 -0.01 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.11 -0.02 -0.05 0.12 -0.01 -0.15 -0.01 0.28 -0.13 15 1 0.15 -0.05 0.12 0.08 0.25 0.15 0.08 -0.26 0.06 16 1 0.32 -0.34 0.17 0.11 -0.13 -0.19 0.21 -0.05 0.46 16 17 18 A A A Frequencies -- 1062.4272 1070.6158 1099.3219 Red. masses -- 2.3153 1.6325 1.3681 Frc consts -- 1.5398 1.1024 0.9741 IR Inten -- 12.9788 28.5765 18.3283 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.02 0.04 -0.01 0.08 -0.07 -0.01 0.03 2 6 -0.05 -0.05 -0.05 -0.06 -0.03 -0.02 -0.01 -0.04 -0.02 3 8 -0.02 -0.06 -0.05 0.04 0.05 0.02 0.02 0.04 0.04 4 6 0.16 0.06 0.13 0.03 -0.06 -0.01 0.00 0.02 -0.08 5 6 -0.10 0.06 -0.10 0.02 0.12 0.01 -0.03 -0.03 0.06 6 6 0.04 -0.11 0.06 -0.08 -0.08 -0.08 0.07 0.03 -0.02 7 1 0.13 0.00 0.35 -0.33 -0.29 -0.25 0.10 0.07 0.24 8 1 -0.16 -0.02 -0.11 -0.23 -0.16 -0.20 -0.14 0.03 -0.20 9 1 0.08 -0.03 0.10 -0.05 0.21 -0.06 -0.15 -0.26 -0.06 10 1 -0.30 0.19 -0.01 0.05 0.51 -0.06 0.15 -0.01 -0.03 11 1 0.20 -0.25 0.21 0.10 -0.03 0.05 -0.02 -0.13 -0.07 12 1 0.01 0.16 0.25 0.13 -0.10 0.07 -0.08 0.10 0.09 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.29 -0.09 0.17 -0.07 -0.15 0.51 -0.14 -0.29 15 1 -0.24 0.01 -0.22 0.03 -0.03 0.07 -0.30 0.37 -0.22 16 1 -0.20 0.28 0.06 0.23 -0.16 0.26 0.12 -0.16 -0.05 19 20 21 A A A Frequencies -- 1161.9392 1200.6310 1225.4047 Red. masses -- 2.6351 1.4930 1.3747 Frc consts -- 2.0961 1.2680 1.2162 IR Inten -- 111.7238 22.2049 54.6516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.14 0.06 -0.03 0.01 0.04 0.03 -0.03 2 6 0.06 0.20 -0.02 -0.06 0.09 0.05 -0.08 -0.05 0.01 3 8 -0.10 -0.10 -0.03 0.01 -0.01 -0.04 0.01 0.02 0.04 4 6 0.13 -0.04 0.00 -0.05 -0.06 0.04 0.07 -0.01 -0.09 5 6 -0.06 0.07 0.07 0.07 0.05 -0.03 -0.04 0.03 0.05 6 6 0.01 -0.06 -0.12 -0.08 -0.01 -0.01 0.00 -0.02 -0.01 7 1 0.14 0.10 0.32 0.29 0.29 0.13 -0.03 -0.04 0.02 8 1 -0.19 0.05 -0.28 -0.10 -0.22 -0.03 0.21 0.21 0.18 9 1 -0.22 0.20 -0.11 0.12 0.02 0.02 -0.15 0.39 -0.08 10 1 0.19 -0.23 -0.02 -0.01 -0.22 0.05 0.11 -0.32 0.02 11 1 -0.10 -0.24 -0.19 0.13 0.13 0.17 -0.12 -0.14 -0.23 12 1 -0.20 0.14 -0.08 -0.10 -0.08 -0.34 0.03 0.06 0.23 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.23 0.25 0.13 0.52 -0.20 -0.27 0.22 -0.12 -0.15 15 1 0.13 0.17 0.21 -0.01 -0.08 -0.04 0.22 -0.28 0.17 16 1 0.09 -0.12 -0.07 -0.18 0.15 -0.09 -0.25 0.25 -0.16 22 23 24 A A A Frequencies -- 1272.4359 1297.2531 1322.9677 Red. masses -- 1.6720 1.2344 1.1511 Frc consts -- 1.5950 1.2239 1.1870 IR Inten -- 51.7310 19.3140 4.7023 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.07 0.01 0.02 -0.01 -0.01 0.01 -0.04 2 6 0.02 0.11 0.08 0.03 -0.03 -0.02 0.03 0.00 0.02 3 8 -0.08 -0.08 -0.06 -0.01 0.01 0.02 0.01 0.03 -0.03 4 6 0.05 0.04 0.05 0.02 -0.02 -0.02 0.02 -0.04 0.00 5 6 -0.02 -0.06 -0.01 0.03 0.03 -0.05 -0.06 0.02 0.03 6 6 -0.01 0.03 0.03 -0.06 -0.03 0.08 0.01 -0.01 0.03 7 1 -0.19 -0.14 -0.23 0.08 0.07 0.00 -0.19 -0.18 -0.10 8 1 0.21 0.11 0.22 -0.09 -0.20 0.06 0.19 0.16 0.20 9 1 0.01 0.07 0.02 0.08 0.43 -0.01 -0.15 0.15 -0.06 10 1 -0.05 0.29 -0.03 -0.05 -0.43 0.05 -0.01 -0.21 0.03 11 1 -0.21 0.00 -0.19 -0.22 0.05 -0.26 0.37 -0.18 0.34 12 1 0.11 0.02 0.18 0.09 -0.05 0.07 -0.39 0.15 -0.41 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.58 0.15 -0.21 -0.08 0.12 0.04 0.04 -0.01 0.01 15 1 -0.04 -0.02 -0.12 -0.33 0.21 -0.32 -0.09 0.03 -0.12 16 1 0.16 -0.16 0.17 0.20 -0.14 0.26 0.16 -0.13 0.16 25 26 27 A A A Frequencies -- 1374.6590 1389.5913 1403.1523 Red. masses -- 1.2903 1.4724 1.4482 Frc consts -- 1.4366 1.6751 1.6799 IR Inten -- 1.6974 9.0955 0.9544 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.03 0.12 -0.10 0.08 0.00 0.04 -0.02 2 6 0.00 -0.03 0.02 -0.03 0.06 -0.05 0.01 -0.01 0.00 3 8 -0.02 -0.02 -0.04 0.01 -0.01 0.03 -0.01 0.00 0.00 4 6 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.03 0.01 5 6 -0.02 0.09 -0.01 -0.01 0.01 0.01 0.00 0.15 0.01 6 6 0.07 0.04 0.05 -0.03 0.03 -0.01 -0.04 -0.09 -0.05 7 1 -0.28 -0.26 -0.22 -0.21 -0.13 -0.24 0.06 0.01 0.15 8 1 -0.20 -0.15 -0.19 0.22 0.14 0.20 0.31 0.32 0.26 9 1 0.01 -0.21 0.02 -0.05 -0.15 -0.02 0.03 -0.66 0.06 10 1 0.00 -0.41 0.04 -0.02 0.07 0.01 0.08 -0.21 0.01 11 1 0.14 -0.09 0.15 -0.08 0.03 -0.09 -0.11 0.11 -0.09 12 1 0.21 -0.13 0.15 -0.03 0.02 0.00 0.16 -0.13 0.10 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.15 0.47 -0.05 -0.22 -0.29 0.03 0.01 0.03 0.01 15 1 -0.01 0.03 -0.01 -0.39 0.25 -0.40 -0.03 -0.07 -0.03 16 1 -0.18 0.13 -0.19 -0.26 0.20 -0.28 0.19 -0.11 0.17 28 29 30 A A A Frequencies -- 1410.9892 1441.9873 1498.9574 Red. masses -- 1.3617 1.3761 1.0923 Frc consts -- 1.5973 1.6858 1.4460 IR Inten -- 1.3490 8.5339 2.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.05 -0.02 -0.01 -0.03 0.00 -0.06 -0.05 2 6 0.01 -0.07 0.00 0.02 0.11 -0.01 0.00 -0.01 -0.01 3 8 -0.01 -0.01 -0.04 -0.01 -0.05 0.01 0.00 0.01 0.00 4 6 -0.04 0.04 -0.03 -0.07 0.07 -0.08 0.00 0.00 0.00 5 6 0.02 -0.05 0.04 0.01 0.00 0.02 -0.04 0.01 -0.01 6 6 -0.08 -0.03 -0.06 -0.01 0.01 0.01 0.00 0.00 0.00 7 1 0.20 0.21 0.17 -0.02 0.00 0.06 -0.04 -0.03 0.03 8 1 0.21 0.14 0.19 0.03 -0.09 0.05 0.04 -0.02 0.03 9 1 -0.05 0.19 -0.04 -0.01 0.12 -0.01 0.22 0.01 0.26 10 1 0.06 0.21 -0.01 0.08 -0.16 0.01 0.30 -0.01 -0.16 11 1 0.28 -0.11 0.28 0.32 -0.26 0.33 -0.02 -0.02 -0.01 12 1 0.13 -0.04 0.17 0.41 -0.17 0.36 0.00 -0.01 -0.05 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.60 0.00 -0.11 -0.50 0.04 -0.01 -0.03 -0.01 15 1 -0.15 0.15 -0.13 0.02 -0.02 0.00 0.27 0.53 0.13 16 1 -0.10 0.13 0.01 0.12 -0.12 0.09 -0.32 0.20 0.49 31 32 33 A A A Frequencies -- 1511.3033 1520.1004 1535.7052 Red. masses -- 1.0856 1.0949 1.0958 Frc consts -- 1.4609 1.4907 1.5226 IR Inten -- 4.9859 6.9034 7.2024 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.00 0.02 0.02 0.00 0.01 0.01 2 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 3 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 4 6 -0.01 0.00 0.00 0.00 0.04 0.03 0.01 -0.06 -0.03 5 6 -0.07 -0.01 -0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.01 6 6 -0.01 -0.02 0.03 0.00 0.04 -0.04 0.00 0.04 -0.03 7 1 0.15 0.08 -0.27 -0.24 -0.11 0.39 -0.21 -0.10 0.31 8 1 -0.14 0.28 -0.08 0.22 -0.41 0.14 0.16 -0.36 0.10 9 1 0.36 0.10 0.42 0.13 0.02 0.15 0.12 0.03 0.13 10 1 0.49 0.00 -0.26 0.16 0.03 -0.10 0.14 -0.02 -0.09 11 1 0.04 -0.01 0.04 -0.18 -0.39 -0.08 0.19 0.52 0.06 12 1 -0.02 0.00 -0.01 0.19 -0.14 -0.38 -0.29 0.19 0.41 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.05 0.00 -0.01 0.01 0.01 15 1 -0.15 -0.23 -0.08 -0.08 -0.15 -0.04 -0.04 -0.08 -0.02 16 1 0.14 -0.09 -0.23 0.07 -0.03 -0.14 0.05 -0.03 -0.08 34 35 36 A A A Frequencies -- 3027.8580 3043.9076 3055.0169 Red. masses -- 1.0705 1.0641 1.0664 Frc consts -- 5.7824 5.8091 5.8641 IR Inten -- 19.6591 25.5638 16.3660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.06 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 -0.05 5 6 0.00 0.00 0.00 0.07 0.00 -0.01 0.01 0.00 0.02 6 6 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.02 0.04 0.00 0.06 -0.07 0.01 0.01 -0.02 0.00 8 1 -0.06 0.00 0.07 0.05 0.00 -0.06 0.01 0.00 -0.01 9 1 -0.04 0.00 0.04 -0.60 0.02 0.59 -0.04 0.00 0.04 10 1 -0.01 0.00 -0.03 -0.19 -0.05 -0.43 -0.12 -0.04 -0.26 11 1 0.01 0.00 -0.01 0.14 -0.02 -0.16 -0.60 0.09 0.65 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.27 -0.04 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 15 1 0.62 -0.08 -0.73 -0.03 0.00 0.04 0.00 0.00 0.00 16 1 -0.15 -0.17 0.01 0.01 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3060.5768 3089.4853 3104.5628 Red. masses -- 1.0614 1.0987 1.1046 Frc consts -- 5.8580 6.1790 6.2725 IR Inten -- 18.4473 33.0538 38.3223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 5 6 0.00 0.00 0.02 0.00 -0.01 -0.08 0.01 0.00 -0.03 6 6 0.01 0.04 -0.05 -0.02 0.03 0.00 0.07 -0.04 -0.04 7 1 0.39 -0.50 0.04 0.23 -0.30 0.03 -0.40 0.52 -0.06 8 1 -0.48 -0.01 0.56 0.04 0.00 -0.06 -0.41 -0.03 0.49 9 1 0.08 0.00 -0.07 -0.32 0.01 0.29 -0.19 0.00 0.18 10 1 -0.07 -0.01 -0.14 0.34 0.09 0.70 0.10 0.02 0.19 11 1 0.03 0.00 -0.03 -0.12 0.02 0.13 -0.03 0.01 0.03 12 1 -0.01 -0.02 0.00 0.06 0.09 -0.01 0.04 0.07 -0.01 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 15 1 -0.01 0.00 0.02 0.02 0.00 -0.02 -0.05 0.01 0.06 16 1 0.05 0.06 0.00 0.00 0.00 0.00 0.07 0.09 0.00 40 41 42 A A A Frequencies -- 3123.5502 3134.8829 3169.7054 Red. masses -- 1.0936 1.1007 1.0900 Frc consts -- 6.2866 6.3732 6.4523 IR Inten -- 13.4037 32.1390 12.7689 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.01 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 0.04 0.00 0.08 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 -0.06 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 8 1 -0.07 0.00 0.09 0.02 0.00 -0.02 0.00 0.00 0.00 9 1 -0.02 0.00 0.01 0.08 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.21 -0.05 -0.23 0.00 0.00 0.00 12 1 0.01 0.01 0.00 0.48 0.80 -0.11 0.01 0.02 0.00 13 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.00 0.04 0.01 0.00 0.02 -0.46 0.03 -0.88 15 1 -0.14 0.03 0.17 0.00 0.00 -0.01 0.02 0.00 -0.02 16 1 -0.59 -0.76 -0.02 0.00 0.00 0.00 -0.03 -0.05 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 35 and mass 78.91834 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 163.98368 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 565.914041547.952491685.07999 X 0.99950 -0.01022 0.03004 Y 0.00765 0.99641 0.08426 Z -0.03079 -0.08399 0.99599 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15305 0.05595 0.05140 Rotational constants (GHZ): 3.18907 1.16589 1.07101 Zero-point vibrational energy 361599.6 (Joules/Mol) 86.42437 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 170.77 260.64 369.59 487.08 520.28 (Kelvin) 651.95 706.05 775.49 998.77 1188.79 1214.40 1273.57 1291.94 1344.92 1472.80 1528.59 1540.38 1581.68 1671.77 1727.44 1763.08 1830.75 1866.46 1903.45 1977.83 1999.31 2018.82 2030.10 2074.70 2156.66 2174.43 2187.08 2209.53 4356.41 4379.50 4395.48 4403.48 4445.07 4466.77 4494.09 4510.39 4560.49 Zero-point correction= 0.137726 (Hartree/Particle) Thermal correction to Energy= 0.144405 Thermal correction to Enthalpy= 0.145349 Thermal correction to Gibbs Free Energy= 0.105827 Sum of electronic and zero-point Energies= -2842.748615 Sum of electronic and thermal Energies= -2842.741935 Sum of electronic and thermal Enthalpies= -2842.740991 Sum of electronic and thermal Free Energies= -2842.780513 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.616 25.091 83.182 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.192 Rotational 0.889 2.981 28.781 Vibrational 88.838 19.129 13.209 Vibration 1 0.609 1.934 3.122 Vibration 2 0.630 1.865 2.317 Vibration 3 0.666 1.751 1.683 Vibration 4 0.719 1.599 1.219 Vibration 5 0.736 1.551 1.115 Vibration 6 0.812 1.354 0.786 Vibration 7 0.847 1.271 0.682 Vibration 8 0.894 1.164 0.567 Q Log10(Q) Ln(Q) Total Bot 0.210366D-48 -48.677025 -112.082993 Total V=0 0.470332D+15 14.672405 33.784460 Vib (Bot) 0.586014D-62 -62.232092 -143.294688 Vib (Bot) 1 0.172228D+01 0.236105 0.543651 Vib (Bot) 2 0.110830D+01 0.044659 0.102831 Vib (Bot) 3 0.757277D+00 -0.120745 -0.278027 Vib (Bot) 4 0.549002D+00 -0.260426 -0.599654 Vib (Bot) 5 0.506322D+00 -0.295573 -0.680582 Vib (Bot) 6 0.377492D+00 -0.423092 -0.974206 Vib (Bot) 7 0.337664D+00 -0.471515 -1.085703 Vib (Bot) 8 0.294224D+00 -0.531322 -1.223414 Vib (V=0) 0.131020D+02 1.117338 2.572765 Vib (V=0) 1 0.229339D+01 0.360479 0.830033 Vib (V=0) 2 0.171587D+01 0.234484 0.539920 Vib (V=0) 3 0.140745D+01 0.148433 0.341780 Vib (V=0) 4 0.124257D+01 0.094319 0.217178 Vib (V=0) 5 0.121159D+01 0.083356 0.191935 Vib (V=0) 6 0.112650D+01 0.051731 0.119114 Vib (V=0) 7 0.110334D+01 0.042709 0.098340 Vib (V=0) 8 0.108014D+01 0.033482 0.077095 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825384D+08 7.916656 18.228774 Rotational 0.434921D+06 5.638411 12.982920 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034582 0.000034157 0.000059485 2 6 -0.000005389 -0.000065712 -0.000146780 3 8 0.000000804 -0.000028526 0.000027919 4 6 0.000002518 -0.000000747 -0.000027212 5 6 0.000004938 0.000004251 0.000002378 6 6 -0.000029440 -0.000023474 0.000071401 7 1 -0.000010632 -0.000002219 0.000008395 8 1 0.000001285 0.000038903 0.000007300 9 1 0.000009926 -0.000011069 0.000007635 10 1 0.000006393 -0.000010876 -0.000012981 11 1 0.000006310 -0.000013557 -0.000009702 12 1 0.000016257 0.000003131 0.000005302 13 35 -0.000005453 0.000029755 0.000012069 14 1 -0.000005607 0.000045104 -0.000019060 15 1 -0.000018908 -0.000021117 0.000028441 16 1 -0.000007582 0.000021996 -0.000014588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146780 RMS 0.000032125 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126157 RMS 0.000019995 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 --- 0.00476 0.00548 0.01152 0.02124 0.02555 Eigenvalues --- 0.03507 0.03943 0.04064 0.04183 0.04658 Eigenvalues --- 0.05241 0.05815 0.06399 0.06724 0.07054 Eigenvalues --- 0.07427 0.07949 0.08530 0.10205 0.10352 Eigenvalues --- 0.10896 0.12193 0.12584 0.15310 0.19428 Eigenvalues --- 0.20394 0.24592 0.25170 0.26259 0.26617 Eigenvalues --- 0.28680 0.30911 0.32797 0.33068 0.33440 Eigenvalues --- 0.33644 0.33870 0.34177 0.34630 0.35093 Eigenvalues --- 0.35352 0.39622 Angle between quadratic step and forces= 60.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025493 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88261 -0.00013 0.00000 -0.00050 -0.00050 2.88212 R2 2.89826 -0.00005 0.00000 -0.00020 -0.00020 2.89807 R3 2.07974 0.00001 0.00000 0.00004 0.00004 2.07978 R4 2.06618 0.00001 0.00000 0.00003 0.00003 2.06620 R5 2.58767 0.00003 0.00000 0.00006 0.00006 2.58774 R6 3.91399 0.00003 0.00000 0.00047 0.00047 3.91445 R7 2.05654 -0.00004 0.00000 -0.00012 -0.00012 2.05641 R8 2.72322 0.00003 0.00000 0.00016 0.00016 2.72338 R9 2.88549 -0.00003 0.00000 -0.00007 -0.00007 2.88542 R10 2.07438 -0.00001 0.00000 -0.00003 -0.00003 2.07435 R11 2.06436 0.00001 0.00000 0.00003 0.00003 2.06439 R12 2.90284 0.00000 0.00000 -0.00002 -0.00002 2.90282 R13 2.07527 0.00001 0.00000 0.00002 0.00002 2.07529 R14 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R15 2.07069 -0.00001 0.00000 -0.00001 -0.00001 2.07067 R16 2.07204 0.00003 0.00000 0.00009 0.00009 2.07212 A1 1.94742 0.00000 0.00000 -0.00004 -0.00004 1.94738 A2 1.85295 -0.00002 0.00000 -0.00025 -0.00025 1.85270 A3 1.91419 0.00001 0.00000 0.00015 0.00015 1.91434 A4 1.91312 0.00003 0.00000 0.00030 0.00030 1.91342 A5 1.95333 -0.00002 0.00000 -0.00013 -0.00013 1.95320 A6 1.87888 0.00000 0.00000 -0.00004 -0.00004 1.87884 A7 2.00070 0.00003 0.00000 0.00008 0.00008 2.00078 A8 1.88249 -0.00001 0.00000 -0.00002 -0.00002 1.88247 A9 1.98419 -0.00001 0.00000 0.00015 0.00015 1.98434 A10 1.93352 -0.00002 0.00000 -0.00014 -0.00014 1.93338 A11 1.87668 0.00000 0.00000 0.00011 0.00011 1.87679 A12 1.77322 0.00000 0.00000 -0.00022 -0.00022 1.77300 A13 2.01676 -0.00003 0.00000 -0.00013 -0.00013 2.01664 A14 1.95476 -0.00001 0.00000 -0.00007 -0.00007 1.95469 A15 1.88300 0.00000 0.00000 -0.00009 -0.00009 1.88292 A16 1.82738 0.00001 0.00000 0.00013 0.00013 1.82751 A17 1.93881 -0.00001 0.00000 -0.00010 -0.00010 1.93872 A18 1.95674 0.00000 0.00000 0.00015 0.00015 1.95690 A19 1.89821 0.00000 0.00000 -0.00002 -0.00002 1.89819 A20 1.92620 -0.00003 0.00000 -0.00028 -0.00028 1.92592 A21 1.90412 0.00000 0.00000 -0.00003 -0.00003 1.90409 A22 1.90451 0.00002 0.00000 0.00019 0.00019 1.90470 A23 1.91753 0.00002 0.00000 0.00018 0.00018 1.91771 A24 1.93906 0.00000 0.00000 -0.00003 -0.00003 1.93903 A25 1.87132 -0.00001 0.00000 -0.00002 -0.00002 1.87130 A26 1.91345 0.00003 0.00000 0.00008 0.00008 1.91352 A27 1.92200 -0.00002 0.00000 -0.00013 -0.00013 1.92187 A28 1.90276 0.00000 0.00000 0.00009 0.00009 1.90285 A29 1.93425 -0.00001 0.00000 0.00008 0.00008 1.93433 A30 1.91756 -0.00001 0.00000 -0.00007 -0.00007 1.91749 A31 1.87324 0.00000 0.00000 -0.00005 -0.00005 1.87319 D1 -0.87224 0.00000 0.00000 0.00000 0.00000 -0.87224 D2 1.29032 -0.00001 0.00000 -0.00014 -0.00014 1.29017 D3 -3.04092 -0.00002 0.00000 -0.00035 -0.00035 -3.04127 D4 1.21121 0.00002 0.00000 0.00018 0.00018 1.21139 D5 -2.90942 0.00001 0.00000 0.00004 0.00004 -2.90938 D6 -0.95747 0.00000 0.00000 -0.00016 -0.00016 -0.95763 D7 -3.04675 0.00001 0.00000 0.00008 0.00008 -3.04668 D8 -0.88420 0.00000 0.00000 -0.00006 -0.00006 -0.88426 D9 1.06775 -0.00001 0.00000 -0.00027 -0.00027 1.06749 D10 0.87139 0.00001 0.00000 0.00023 0.00023 0.87162 D11 3.00396 0.00000 0.00000 0.00029 0.00029 3.00425 D12 -1.22837 0.00000 0.00000 0.00022 0.00022 -1.22815 D13 -1.17605 0.00002 0.00000 0.00038 0.00038 -1.17567 D14 0.95652 0.00001 0.00000 0.00044 0.00044 0.95696 D15 3.00738 0.00001 0.00000 0.00036 0.00036 3.00775 D16 3.02383 0.00001 0.00000 0.00031 0.00031 3.02414 D17 -1.12679 0.00000 0.00000 0.00037 0.00037 -1.12642 D18 0.92407 0.00000 0.00000 0.00029 0.00029 0.92436 D19 0.91171 0.00000 0.00000 -0.00002 -0.00002 0.91169 D20 -1.22342 0.00001 0.00000 0.00006 0.00006 -1.22336 D21 3.13635 0.00001 0.00000 0.00033 0.00033 3.13668 D22 -0.95154 0.00000 0.00000 -0.00016 -0.00016 -0.95170 D23 1.18748 -0.00001 0.00000 -0.00039 -0.00039 1.18709 D24 -3.07593 0.00000 0.00000 -0.00039 -0.00039 -3.07632 D25 0.94660 0.00000 0.00000 0.00031 0.00031 0.94691 D26 -1.16184 -0.00001 0.00000 0.00028 0.00028 -1.16156 D27 3.08201 -0.00001 0.00000 0.00021 0.00021 3.08222 D28 -1.16036 0.00001 0.00000 0.00054 0.00054 -1.15982 D29 3.01439 0.00000 0.00000 0.00050 0.00050 3.01489 D30 0.97505 0.00000 0.00000 0.00044 0.00044 0.97549 D31 2.99495 0.00001 0.00000 0.00053 0.00053 2.99548 D32 0.88651 0.00001 0.00000 0.00050 0.00050 0.88701 D33 -1.15283 0.00001 0.00000 0.00043 0.00043 -1.15240 D34 -0.92106 -0.00001 0.00000 -0.00034 -0.00034 -0.92140 D35 -3.04630 0.00001 0.00000 -0.00028 -0.00028 -3.04658 D36 1.16967 0.00001 0.00000 -0.00023 -0.00023 1.16944 D37 1.17935 -0.00001 0.00000 -0.00044 -0.00044 1.17891 D38 -0.94589 0.00000 0.00000 -0.00038 -0.00038 -0.94627 D39 -3.01311 0.00000 0.00000 -0.00033 -0.00033 -3.01344 D40 -3.03603 -0.00001 0.00000 -0.00037 -0.00037 -3.03640 D41 1.12191 0.00000 0.00000 -0.00031 -0.00031 1.12160 D42 -0.94531 0.00001 0.00000 -0.00026 -0.00026 -0.94556 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000981 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-1.080648D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5254 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5337 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3693 -DE/DX = 0.0 ! ! R6 R(2,13) 2.0712 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0883 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4411 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5269 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0977 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0924 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5361 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0982 -DE/DX = 0.0 ! ! R14 R(5,10) 1.097 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0958 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.579 -DE/DX = 0.0 ! ! A2 A(2,1,15) 106.1664 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.675 -DE/DX = 0.0 ! ! A4 A(6,1,15) 109.6136 -DE/DX = 0.0 ! ! A5 A(6,1,16) 111.9173 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.6519 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6317 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.8585 -DE/DX = 0.0 ! ! A9 A(1,2,14) 113.6858 -DE/DX = 0.0 ! ! A10 A(3,2,13) 110.7823 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.526 -DE/DX = 0.0 ! ! A12 A(13,2,14) 101.5982 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.552 -DE/DX = 0.0 ! ! A14 A(3,4,5) 111.9997 -DE/DX = 0.0 ! ! A15 A(3,4,11) 107.8882 -DE/DX = 0.0 ! ! A16 A(3,4,12) 104.7013 -DE/DX = 0.0 ! ! A17 A(5,4,11) 111.0858 -DE/DX = 0.0 ! ! A18 A(5,4,12) 112.1132 -DE/DX = 0.0 ! ! A19 A(11,4,12) 108.7594 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.3633 -DE/DX = 0.0 ! ! A21 A(4,5,9) 109.0983 -DE/DX = 0.0 ! ! A22 A(4,5,10) 109.1202 -DE/DX = 0.0 ! ! A23 A(6,5,9) 109.8663 -DE/DX = 0.0 ! ! A24 A(6,5,10) 111.1 -DE/DX = 0.0 ! ! A25 A(9,5,10) 107.2187 -DE/DX = 0.0 ! ! A26 A(1,6,5) 109.6324 -DE/DX = 0.0 ! ! A27 A(1,6,7) 110.1227 -DE/DX = 0.0 ! ! A28 A(1,6,8) 109.0198 -DE/DX = 0.0 ! ! A29 A(5,6,7) 110.8244 -DE/DX = 0.0 ! ! A30 A(5,6,8) 109.8682 -DE/DX = 0.0 ! ! A31 A(7,6,8) 107.3286 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -49.9756 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 73.9297 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -174.2317 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 69.3972 -DE/DX = 0.0 ! ! D5 D(15,1,2,13) -166.6975 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) -54.8589 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -174.5661 -DE/DX = 0.0 ! ! D8 D(16,1,2,13) -50.6608 -DE/DX = 0.0 ! ! D9 D(16,1,2,14) 61.1778 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 49.9269 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 172.114 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -70.3804 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) -67.3825 -DE/DX = 0.0 ! ! D14 D(15,1,6,7) 54.8046 -DE/DX = 0.0 ! ! D15 D(15,1,6,8) 172.3102 -DE/DX = 0.0 ! ! D16 D(16,1,6,5) 173.2527 -DE/DX = 0.0 ! ! D17 D(16,1,6,7) -64.5602 -DE/DX = 0.0 ! ! D18 D(16,1,6,8) 52.9454 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 52.2369 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -70.097 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) 179.6995 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -54.5192 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 68.0375 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -176.2376 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 54.2361 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -66.5683 -DE/DX = 0.0 ! ! D27 D(3,4,5,10) 176.586 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) -66.4837 -DE/DX = 0.0 ! ! D29 D(11,4,5,9) 172.7119 -DE/DX = 0.0 ! ! D30 D(11,4,5,10) 55.8662 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 171.5978 -DE/DX = 0.0 ! ! D32 D(12,4,5,9) 50.7934 -DE/DX = 0.0 ! ! D33 D(12,4,5,10) -66.0523 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) -52.7727 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -174.5402 -DE/DX = 0.0 ! ! D36 D(4,5,6,8) 67.0169 -DE/DX = 0.0 ! ! D37 D(9,5,6,1) 67.5718 -DE/DX = 0.0 ! ! D38 D(9,5,6,7) -54.1957 -DE/DX = 0.0 ! ! D39 D(9,5,6,8) -172.6386 -DE/DX = 0.0 ! ! D40 D(10,5,6,1) -173.9518 -DE/DX = 0.0 ! ! D41 D(10,5,6,7) 64.2808 -DE/DX = 0.0 ! ! 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THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 6 minutes 59.9 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 5 07:19:48 2017.