Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402268/Gau-20294.inp" -scrdir="/scratch/webmo-13362/402268/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20295. 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 27-Aug-2019 ****************************************** -------------------------------------------- #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; -------------------------------- C5H9Br 3-bromo-3-methyl-1-butene -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 7 B10 2 A9 1 D8 0 Br 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.54 B7 1.309 B8 1.09 B9 1.09 B10 1.09 B11 1.91 B12 1.09 B13 1.09 B14 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 120. A7 120. A8 120. A9 120. A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 D1 180. D2 -60. D3 60. D4 120. D5 120. D6 -180. D7 0. D8 -60. D9 -120. D10 180. D11 -60. D12 60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,13) 1.09 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.54 estimate D2E/DX2 ! ! R7 R(2,12) 1.91 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(7,8) 1.309 estimate D2E/DX2 ! ! R12 R(7,11) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.09 estimate D2E/DX2 ! ! R14 R(8,10) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A20 A(2,7,11) 120.0 estimate D2E/DX2 ! ! A21 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A22 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A23 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A24 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(13,1,2,12) 60.0 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(14,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(15,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(15,1,2,12) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D16 D(12,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(12,2,3,5) 60.0 estimate D2E/DX2 ! ! D18 D(12,2,3,6) 180.0 estimate D2E/DX2 ! ! D19 D(1,2,7,8) 120.0 estimate D2E/DX2 ! ! D20 D(1,2,7,11) -60.0 estimate D2E/DX2 ! ! D21 D(3,2,7,8) -120.0 estimate D2E/DX2 ! ! D22 D(3,2,7,11) 60.0 estimate D2E/DX2 ! ! D23 D(12,2,7,8) 0.0 estimate D2E/DX2 ! ! D24 D(12,2,7,11) 180.0 estimate D2E/DX2 ! ! D25 D(2,7,8,9) 180.0 estimate D2E/DX2 ! ! D26 D(2,7,8,10) 0.0 estimate D2E/DX2 ! ! D27 D(11,7,8,9) 0.0 estimate D2E/DX2 ! ! D28 D(11,7,8,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 76 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 6 0 -0.725963 1.257405 2.053333 8 6 0 -1.790249 1.137302 2.805897 9 1 0 -2.304080 2.027283 3.169230 10 1 0 -2.162645 0.147311 3.069221 11 1 0 -0.353567 2.247395 1.790009 12 35 0 -0.900383 -1.559508 2.176667 13 1 0 -1.027662 0.000000 -0.363333 14 1 0 0.513831 0.889981 -0.363333 15 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 C 2.514809 1.540000 2.514809 2.740870 3.462461 8 C 3.517315 2.470008 3.517315 3.452393 4.411653 9 H 4.411653 3.474630 4.411653 4.268270 5.378667 10 H 3.757506 2.652782 3.757506 3.618331 4.474587 11 H 2.894811 2.288733 2.894811 3.184662 3.902870 12 Br 2.825001 1.910000 2.825001 2.983264 2.983264 13 H 1.090000 2.163046 3.462461 4.294772 3.737486 14 H 1.090000 2.163046 2.740870 3.737486 3.080996 15 H 1.090000 2.163046 2.740870 3.737486 2.514809 6 7 8 9 10 6 H 0.000000 7 C 2.740870 0.000000 8 C 3.926063 1.309000 0.000000 9 H 4.659730 2.080479 1.090000 0.000000 10 H 4.415599 2.080479 1.090000 1.887935 0.000000 11 H 2.689207 1.090000 2.080479 2.399000 3.052786 12 Br 3.801526 2.825001 2.908707 3.977514 2.302866 13 H 3.737486 2.740870 3.452393 4.268270 3.618331 14 H 2.514809 2.740870 3.926063 4.659730 4.415599 15 H 3.080996 3.462461 4.411653 5.378667 4.474587 11 12 13 14 15 11 H 0.000000 12 Br 3.865363 0.000000 13 H 3.184662 2.983264 0.000000 14 H 2.689207 3.801526 1.779963 0.000000 15 H 3.902870 2.983264 1.779963 1.779963 0.000000 Stoichiometry C5H9Br Framework group CS[SG(C3H3Br),X(C2H6)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265023 -0.951248 1.257405 2 6 0 -0.751689 -0.225285 0.000000 3 6 0 -1.265023 -0.951248 -1.257405 4 1 0 -0.901689 -0.437417 -2.147386 5 1 0 -0.901689 -1.978910 -1.257405 6 1 0 -2.355023 -0.951248 -1.257405 7 6 0 -1.265023 1.226641 0.000000 8 6 0 -0.414395 2.221585 0.000000 9 1 0 -0.777729 3.249247 0.000000 10 1 0 0.657253 2.022410 0.000000 11 1 0 -2.336671 1.425816 0.000000 12 35 0 1.158311 -0.225285 0.000000 13 1 0 -0.901689 -0.437417 2.147386 14 1 0 -2.355023 -0.951248 1.257405 15 1 0 -0.901689 -1.978910 1.257405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7969847 2.0428025 1.5751062 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 432.0052276618 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 123 RedAO= T EigKep= 1.04D-03 NBF= 82 41 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 82 41 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2767.63138802 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0064 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.89616 -61.85809 -56.37834 -56.37450 -56.37438 Alpha occ. eigenvalues -- -10.25216 -10.19138 -10.18617 -10.18616 -10.17311 Alpha occ. eigenvalues -- -8.56904 -6.52217 -6.51019 -6.50997 -2.63803 Alpha occ. eigenvalues -- -2.63459 -2.63441 -2.62487 -2.62485 -0.85399 Alpha occ. eigenvalues -- -0.75349 -0.73621 -0.69803 -0.60146 -0.53311 Alpha occ. eigenvalues -- -0.47875 -0.46114 -0.43111 -0.43006 -0.40154 Alpha occ. eigenvalues -- -0.39029 -0.35809 -0.34953 -0.33411 -0.27109 Alpha occ. eigenvalues -- -0.26899 -0.26421 Alpha virt. eigenvalues -- 0.02193 0.02305 0.09125 0.13061 0.14432 Alpha virt. eigenvalues -- 0.15044 0.16017 0.16537 0.18291 0.19791 Alpha virt. eigenvalues -- 0.19996 0.20408 0.21995 0.26632 0.31272 Alpha virt. eigenvalues -- 0.35654 0.42545 0.44169 0.45354 0.45439 Alpha virt. eigenvalues -- 0.47512 0.50798 0.52745 0.53874 0.55655 Alpha virt. eigenvalues -- 0.56211 0.60375 0.61662 0.66112 0.66587 Alpha virt. eigenvalues -- 0.69443 0.72614 0.75457 0.78088 0.80966 Alpha virt. eigenvalues -- 0.81678 0.85699 0.87330 0.89464 0.89966 Alpha virt. eigenvalues -- 0.91330 0.91517 0.92725 0.95165 0.98020 Alpha virt. eigenvalues -- 0.98663 1.00137 1.04181 1.14120 1.25692 Alpha virt. eigenvalues -- 1.35176 1.42657 1.43195 1.57252 1.58925 Alpha virt. eigenvalues -- 1.63111 1.66099 1.67648 1.79455 1.82171 Alpha virt. eigenvalues -- 1.84707 1.94089 1.95282 1.99899 2.00786 Alpha virt. eigenvalues -- 2.10045 2.14369 2.17980 2.22678 2.24801 Alpha virt. eigenvalues -- 2.25023 2.34562 2.39889 2.43172 2.52023 Alpha virt. eigenvalues -- 2.60561 2.68264 2.80622 2.85291 4.13256 Alpha virt. eigenvalues -- 4.15897 4.28525 4.36431 4.56036 8.68122 Alpha virt. eigenvalues -- 74.00681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.174032 0.360414 -0.064880 0.005963 -0.004740 -0.003960 2 C 0.360414 4.907130 0.360414 -0.032067 -0.030727 -0.028678 3 C -0.064880 0.360414 5.174032 0.369466 0.366097 0.357949 4 H 0.005963 -0.032067 0.369466 0.542247 -0.025708 -0.027023 5 H -0.004740 -0.030727 0.366097 -0.025708 0.555033 -0.028379 6 H -0.003960 -0.028678 0.357949 -0.027023 -0.028379 0.574304 7 C -0.059913 0.366904 -0.059913 -0.001189 0.005501 -0.003382 8 C -0.001055 -0.044116 -0.001055 0.001399 -0.000078 0.000099 9 H -0.000187 0.006404 -0.000187 -0.000039 0.000004 -0.000003 10 H 0.000768 -0.023050 0.000768 0.000086 -0.000016 -0.000020 11 H -0.001305 -0.045593 -0.001305 0.000020 -0.000078 0.002287 12 Br -0.067149 0.292310 -0.067149 -0.000241 -0.000911 0.005770 13 H 0.369466 -0.032067 0.005963 -0.000205 -0.000087 -0.000069 14 H 0.357949 -0.028678 -0.003960 -0.000069 -0.000081 0.003168 15 H 0.366097 -0.030727 -0.004740 -0.000087 0.004325 -0.000081 7 8 9 10 11 12 1 C -0.059913 -0.001055 -0.000187 0.000768 -0.001305 -0.067149 2 C 0.366904 -0.044116 0.006404 -0.023050 -0.045593 0.292310 3 C -0.059913 -0.001055 -0.000187 0.000768 -0.001305 -0.067149 4 H -0.001189 0.001399 -0.000039 0.000086 0.000020 -0.000241 5 H 0.005501 -0.000078 0.000004 -0.000016 -0.000078 -0.000911 6 H -0.003382 0.000099 -0.000003 -0.000020 0.002287 0.005770 7 C 4.896475 0.692750 -0.030325 -0.035810 0.363225 -0.068424 8 C 0.692750 5.041942 0.355129 0.368049 -0.042610 -0.035715 9 H -0.030325 0.355129 0.576857 -0.034283 -0.007378 0.001908 10 H -0.035810 0.368049 -0.034283 0.520060 0.005833 0.019200 11 H 0.363225 -0.042610 -0.007378 0.005833 0.582486 0.003567 12 Br -0.068424 -0.035715 0.001908 0.019200 0.003567 35.048099 13 H -0.001189 0.001399 -0.000039 0.000086 0.000020 -0.000241 14 H -0.003382 0.000099 -0.000003 -0.000020 0.002287 0.005770 15 H 0.005501 -0.000078 0.000004 -0.000016 -0.000078 -0.000911 13 14 15 1 C 0.369466 0.357949 0.366097 2 C -0.032067 -0.028678 -0.030727 3 C 0.005963 -0.003960 -0.004740 4 H -0.000205 -0.000069 -0.000087 5 H -0.000087 -0.000081 0.004325 6 H -0.000069 0.003168 -0.000081 7 C -0.001189 -0.003382 0.005501 8 C 0.001399 0.000099 -0.000078 9 H -0.000039 -0.000003 0.000004 10 H 0.000086 -0.000020 -0.000016 11 H 0.000020 0.002287 -0.000078 12 Br -0.000241 0.005770 -0.000911 13 H 0.542247 -0.027023 -0.025708 14 H -0.027023 0.574304 -0.028379 15 H -0.025708 -0.028379 0.555033 Mulliken charges: 1 1 C -0.431502 2 C 0.002127 3 C -0.431502 4 H 0.167448 5 H 0.159844 6 H 0.148018 7 C -0.066829 8 C -0.336158 9 H 0.132139 10 H 0.178366 11 H 0.138621 12 Br -0.135882 13 H 0.167448 14 H 0.148018 15 H 0.159844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043808 2 C 0.002127 3 C 0.043808 7 C 0.071792 8 C -0.025653 12 Br -0.135882 Electronic spatial extent (au): = 873.7898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7776 Y= -0.1048 Z= 0.0000 Tot= 1.7807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7421 YY= -49.1534 ZZ= -51.3095 XY= 0.6515 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6596 YY= 0.2482 ZZ= -1.9078 XY= 0.6515 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.5354 YYY= -4.5876 ZZZ= 0.0000 XYY= 10.6248 XXY= -0.4846 XXZ= 0.0000 XZZ= 12.5216 YZZ= -4.7627 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.4327 YYYY= -409.7382 ZZZZ= -219.8482 XXXY= -1.8935 XXXZ= 0.0000 YYYX= -2.7945 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -146.6341 XXZZ= -117.5824 YYZZ= -116.3253 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.3743 N-N= 4.320052276618D+02 E-N=-7.450731214583D+03 KE= 2.750092667478D+03 Symmetry A' KE= 2.329629716205D+03 Symmetry A" KE= 4.204629512732D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005125571 -0.006296830 0.008467771 2 6 0.018658474 0.043858842 -0.013193534 3 6 -0.009692015 -0.006296830 0.002009845 4 1 0.003232753 0.000065707 0.002376083 5 1 0.004236217 -0.001379109 0.000216790 6 1 0.002621689 0.002928928 -0.000729709 7 6 0.013696840 -0.018615982 -0.009685128 8 6 -0.026593655 0.014358277 0.018804554 9 1 -0.001906011 -0.003234517 0.001347753 10 1 -0.004584469 0.012258239 0.003241709 11 1 0.005563016 -0.004374789 -0.003933646 12 35 -0.001714212 -0.034887461 0.001212131 13 1 -0.001162608 0.000065707 -0.003839896 14 1 0.001561872 0.002928928 -0.002228516 15 1 0.001207681 -0.001379109 -0.004066207 ------------------------------------------------------------------- Cartesian Forces: Max 0.043858842 RMS 0.011742395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058873062 RMS 0.011979600 Search for a local minimum. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01459 0.03293 Eigenvalues --- 0.03293 0.05163 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.06590 0.07680 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17639 0.17771 0.18921 Eigenvalues --- 0.22000 0.28519 0.28519 0.28519 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.64754 RFO step: Lambda=-3.79703120D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.13385956 RMS(Int)= 0.00780306 Iteration 2 RMS(Cart)= 0.01195752 RMS(Int)= 0.00017223 Iteration 3 RMS(Cart)= 0.00010105 RMS(Int)= 0.00016271 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016271 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00167 0.00000 0.00417 0.00417 2.91435 R2 2.05980 0.00238 0.00000 0.00497 0.00497 2.06477 R3 2.05980 0.00387 0.00000 0.00810 0.00810 2.06790 R4 2.05980 0.00305 0.00000 0.00638 0.00638 2.06618 R5 2.91018 0.00167 0.00000 0.00417 0.00417 2.91435 R6 2.91018 0.01009 0.00000 0.02522 0.02522 2.93540 R7 3.60938 0.02970 0.00000 0.11124 0.11124 3.72062 R8 2.05980 0.00238 0.00000 0.00497 0.00497 2.06477 R9 2.05980 0.00305 0.00000 0.00638 0.00638 2.06618 R10 2.05980 0.00387 0.00000 0.00810 0.00810 2.06790 R11 2.47365 0.03821 0.00000 0.04503 0.04503 2.51868 R12 2.05980 -0.00112 0.00000 -0.00235 -0.00235 2.05745 R13 2.05980 -0.00129 0.00000 -0.00271 -0.00271 2.05709 R14 2.05980 -0.00878 0.00000 -0.01837 -0.01837 2.04143 A1 1.91063 0.00393 0.00000 0.01666 0.01656 1.92719 A2 1.91063 -0.00017 0.00000 -0.00190 -0.00189 1.90874 A3 1.91063 0.00393 0.00000 0.01661 0.01650 1.92714 A4 1.91063 -0.00221 0.00000 -0.01018 -0.01017 1.90046 A5 1.91063 -0.00325 0.00000 -0.01085 -0.01105 1.89958 A6 1.91063 -0.00223 0.00000 -0.01034 -0.01033 1.90031 A7 1.91063 0.00955 0.00000 0.00733 0.00678 1.91742 A8 1.91063 -0.00603 0.00000 -0.01816 -0.01813 1.89250 A9 1.91063 -0.00783 0.00000 -0.03900 -0.03957 1.87107 A10 1.91063 -0.00603 0.00000 -0.01816 -0.01813 1.89250 A11 1.91063 -0.00783 0.00000 -0.03900 -0.03957 1.87107 A12 1.91063 0.01818 0.00000 0.10700 0.10750 2.01813 A13 1.91063 0.00393 0.00000 0.01666 0.01656 1.92719 A14 1.91063 0.00393 0.00000 0.01661 0.01650 1.92714 A15 1.91063 -0.00017 0.00000 -0.00190 -0.00189 1.90874 A16 1.91063 -0.00325 0.00000 -0.01085 -0.01105 1.89958 A17 1.91063 -0.00221 0.00000 -0.01018 -0.01017 1.90046 A18 1.91063 -0.00223 0.00000 -0.01034 -0.01033 1.90031 A19 2.09440 0.05887 0.00000 0.18438 0.18438 2.27878 A20 2.09440 -0.03769 0.00000 -0.12588 -0.12588 1.96851 A21 2.09440 -0.02118 0.00000 -0.05850 -0.05850 2.03590 A22 2.09440 -0.00183 0.00000 -0.00749 -0.00749 2.08691 A23 2.09440 0.01145 0.00000 0.04673 0.04673 2.14112 A24 2.09440 -0.00962 0.00000 -0.03924 -0.03924 2.05515 D1 3.14159 -0.00078 0.00000 -0.01101 -0.01083 3.13077 D2 -1.04720 -0.00601 0.00000 -0.03989 -0.03975 -1.08695 D3 1.04720 0.00776 0.00000 0.05615 0.05600 1.10320 D4 -1.04720 -0.00118 0.00000 -0.01444 -0.01431 -1.06151 D5 1.04720 -0.00641 0.00000 -0.04332 -0.04324 1.00396 D6 3.14159 0.00736 0.00000 0.05272 0.05252 -3.08908 D7 1.04720 -0.00161 0.00000 -0.01809 -0.01803 1.02917 D8 3.14159 -0.00684 0.00000 -0.04697 -0.04695 3.09464 D9 -1.04720 0.00693 0.00000 0.04906 0.04881 -0.99839 D10 3.14159 0.00078 0.00000 0.01101 0.01083 -3.13077 D11 -1.04720 0.00161 0.00000 0.01809 0.01803 -1.02917 D12 1.04720 0.00118 0.00000 0.01444 0.01431 1.06151 D13 1.04720 0.00601 0.00000 0.03989 0.03975 1.08695 D14 3.14159 0.00684 0.00000 0.04697 0.04695 -3.09464 D15 -1.04720 0.00641 0.00000 0.04332 0.04324 -1.00396 D16 -1.04720 -0.00776 0.00000 -0.05615 -0.05600 -1.10320 D17 1.04720 -0.00693 0.00000 -0.04906 -0.04881 0.99839 D18 3.14159 -0.00736 0.00000 -0.05272 -0.05252 3.08908 D19 2.09440 -0.00215 0.00000 0.00663 0.00659 2.10099 D20 -1.04720 -0.00215 0.00000 0.00663 0.00659 -1.04060 D21 -2.09440 0.00215 0.00000 -0.00663 -0.00659 -2.10099 D22 1.04720 0.00215 0.00000 -0.00663 -0.00659 1.04060 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.058873 0.000450 NO RMS Force 0.011980 0.000300 NO Maximum Displacement 0.501141 0.001800 NO RMS Displacement 0.139772 0.001200 NO Predicted change in Energy=-2.052526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001793 -0.005697 -0.004627 2 6 0 0.005274 -0.068824 1.536270 3 6 0 1.455691 -0.005697 2.056567 4 1 0 1.472030 -0.060852 3.147682 5 1 0 2.042361 -0.835082 1.652323 6 1 0 1.913013 0.937587 1.742659 7 6 0 -0.766335 1.163985 2.081880 8 6 0 -1.853001 1.235874 2.850269 9 1 0 -2.249296 2.210246 3.130492 10 1 0 -2.368574 0.359361 3.214835 11 1 0 -0.325347 2.109333 1.770055 12 35 0 -0.721974 -1.824701 2.050513 13 1 0 -1.025061 -0.060852 -0.383738 14 1 0 0.446602 0.937587 -0.331159 15 1 0 0.574888 -0.835082 -0.422997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542207 0.000000 3 C 2.524437 1.542207 0.000000 4 H 3.480267 2.179010 1.092631 0.000000 5 H 2.758973 2.179527 1.093377 1.777866 0.000000 6 H 2.758492 2.166777 1.094287 1.779167 1.779675 7 C 2.511214 1.553348 2.511214 2.765219 3.474127 8 C 3.622002 2.623360 3.622002 3.581310 4.571408 9 H 4.448668 3.580334 4.448668 4.359639 5.466015 10 H 4.012462 2.938720 4.012462 3.864108 4.829543 11 H 2.779845 2.215476 2.779845 3.136578 3.780143 12 Br 2.837435 1.968868 2.837435 3.021358 2.963014 13 H 1.092631 2.179010 3.480267 4.325088 3.762187 14 H 1.094287 2.166777 2.758492 3.761744 3.102096 15 H 1.093377 2.179527 2.758973 3.762187 2.541737 6 7 8 9 10 6 H 0.000000 7 C 2.710209 0.000000 8 C 3.936830 1.332829 0.000000 9 H 4.568430 2.096049 1.088566 0.000000 10 H 4.564387 2.120890 1.080276 1.856641 0.000000 11 H 2.526657 1.088755 2.064829 2.358507 3.053615 12 Br 3.829904 2.989180 3.359457 4.447456 2.972720 13 H 3.761744 2.765219 3.581310 4.359639 3.864108 14 H 2.539898 2.710209 3.936830 4.568430 4.564387 15 H 3.102096 3.474127 4.571408 5.466015 4.829543 11 12 13 14 15 11 H 0.000000 12 Br 3.963912 0.000000 13 H 3.136578 3.021358 0.000000 14 H 2.526657 3.829904 1.779167 0.000000 15 H 3.780143 2.963014 1.777866 1.779675 0.000000 Stoichiometry C5H9Br Framework group CS[SG(C3H3Br),X(C2H6)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591016 -1.421653 1.262219 2 6 0 0.002429 -0.759255 0.000000 3 6 0 0.591016 -1.421653 -1.262219 4 1 0 0.188160 -0.951586 -2.162544 5 1 0 1.680119 -1.325460 -1.270869 6 1 0 0.329320 -2.484160 -1.269949 7 6 0 -1.534898 -0.981778 0.000000 8 6 0 -2.537744 -0.103865 0.000000 9 1 0 -3.565576 -0.462387 0.000000 10 1 0 -2.377656 0.964483 0.000000 11 1 0 -1.808442 -2.035610 0.000000 12 35 0 0.591016 1.119576 0.000000 13 1 0 0.188160 -0.951586 2.162544 14 1 0 0.329320 -2.484160 1.269949 15 1 0 1.680119 -1.325460 1.270869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7726752 1.7980974 1.4236198 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 418.4978808012 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 123 RedAO= T EigKep= 1.05D-03 NBF= 82 41 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 82 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/402268/Gau-20295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.781735 0.000000 0.000000 -0.623610 Ang= -77.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2767.63998602 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002958585 -0.003783197 0.004670042 2 6 0.005665286 0.030494534 -0.004005962 3 6 -0.005389153 -0.003783197 0.001232700 4 1 0.001239505 0.000210851 0.000539344 5 1 0.001016924 0.000055988 -0.000117069 6 1 0.001260554 0.001248007 0.000051225 7 6 0.000043232 -0.017096541 -0.000030570 8 6 0.004253740 -0.000305708 -0.003007848 9 1 -0.000654211 -0.002133453 0.000462597 10 1 -0.001705378 -0.003914660 0.001205885 11 1 0.004463907 -0.000965047 -0.003156459 12 35 -0.007961729 -0.001542423 0.005629793 13 1 -0.000095330 0.000210851 -0.001348398 14 1 0.000371890 0.001248007 -0.001205537 15 1 0.000449349 0.000055988 -0.000919742 ------------------------------------------------------------------- Cartesian Forces: Max 0.030494534 RMS 0.005873949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024153356 RMS 0.004214744 Search for a local minimum. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.60D-03 DEPred=-2.05D-02 R= 4.19D-01 Trust test= 4.19D-01 RLast= 3.45D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01505 0.03293 Eigenvalues --- 0.03293 0.05434 0.05550 0.05553 0.05667 Eigenvalues --- 0.05667 0.07053 0.08139 0.15404 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16119 0.17407 0.17695 0.18919 Eigenvalues --- 0.24763 0.28517 0.28519 0.34222 0.34736 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.39835 0.65946 RFO step: Lambda=-3.66976122D-03 EMin= 2.36821131D-03 Quartic linear search produced a step of -0.28041. Iteration 1 RMS(Cart)= 0.04768030 RMS(Int)= 0.00120124 Iteration 2 RMS(Cart)= 0.00151004 RMS(Int)= 0.00024463 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00024463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024463 ClnCor: largest displacement from symmetrization is 4.31D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91435 -0.00128 -0.00117 -0.00151 -0.00268 2.91167 R2 2.06477 0.00055 -0.00139 0.00319 0.00180 2.06657 R3 2.06790 0.00159 -0.00227 0.00664 0.00437 2.07227 R4 2.06618 0.00055 -0.00179 0.00378 0.00199 2.06818 R5 2.91435 -0.00128 -0.00117 -0.00151 -0.00268 2.91167 R6 2.93540 -0.02415 -0.00707 -0.05008 -0.05715 2.87825 R7 3.72062 0.00579 -0.03119 0.06180 0.03061 3.75123 R8 2.06477 0.00055 -0.00139 0.00319 0.00180 2.06657 R9 2.06618 0.00055 -0.00179 0.00378 0.00199 2.06818 R10 2.06790 0.00159 -0.00227 0.00664 0.00437 2.07227 R11 2.51868 -0.00266 -0.01263 0.01739 0.00476 2.52345 R12 2.05745 0.00187 0.00066 0.00285 0.00351 2.06096 R13 2.05709 -0.00156 0.00076 -0.00432 -0.00356 2.05354 R14 2.04143 0.00440 0.00515 0.00133 0.00648 2.04791 A1 1.92719 0.00153 -0.00464 0.01248 0.00785 1.93504 A2 1.90874 0.00058 0.00053 0.00174 0.00226 1.91100 A3 1.92714 0.00071 -0.00463 0.00855 0.00394 1.93108 A4 1.90046 -0.00113 0.00285 -0.00823 -0.00539 1.89507 A5 1.89958 -0.00092 0.00310 -0.00743 -0.00430 1.89528 A6 1.90031 -0.00084 0.00290 -0.00765 -0.00476 1.89554 A7 1.91742 -0.00076 -0.00190 0.04057 0.03786 1.95527 A8 1.89250 0.00290 0.00508 0.01321 0.01718 1.90969 A9 1.87107 0.00185 0.01110 -0.00435 0.00644 1.87751 A10 1.89250 0.00290 0.00508 0.01321 0.01718 1.90969 A11 1.87107 0.00185 0.01110 -0.00435 0.00644 1.87751 A12 2.01813 -0.00865 -0.03014 -0.05408 -0.08406 1.93407 A13 1.92719 0.00153 -0.00464 0.01248 0.00785 1.93504 A14 1.92714 0.00071 -0.00463 0.00855 0.00394 1.93108 A15 1.90874 0.00058 0.00053 0.00174 0.00226 1.91100 A16 1.89958 -0.00092 0.00310 -0.00743 -0.00430 1.89528 A17 1.90046 -0.00113 0.00285 -0.00823 -0.00539 1.89507 A18 1.90031 -0.00084 0.00290 -0.00765 -0.00476 1.89554 A19 2.27878 -0.00999 -0.05170 0.03714 -0.01456 2.26421 A20 1.96851 -0.00038 0.03530 -0.05345 -0.01815 1.95036 A21 2.03590 0.01037 0.01640 0.01631 0.03272 2.06862 A22 2.08691 0.00270 0.00210 0.00938 0.01148 2.09839 A23 2.14112 -0.00196 -0.01310 0.00697 -0.00613 2.13499 A24 2.05515 -0.00074 0.01100 -0.01636 -0.00535 2.04980 D1 3.13077 -0.00061 0.00304 -0.01317 -0.01031 3.12046 D2 -1.08695 0.00417 0.01115 0.03385 0.04523 -1.04172 D3 1.10320 -0.00343 -0.01570 -0.02680 -0.04260 1.06060 D4 -1.06151 -0.00069 0.00401 -0.01451 -0.01065 -1.07216 D5 1.00396 0.00409 0.01212 0.03252 0.04489 1.04885 D6 -3.08908 -0.00352 -0.01473 -0.02813 -0.04294 -3.13202 D7 1.02917 -0.00092 0.00505 -0.01756 -0.01266 1.01651 D8 3.09464 0.00386 0.01317 0.02946 0.04288 3.13752 D9 -0.99839 -0.00374 -0.01369 -0.03119 -0.04495 -1.04334 D10 -3.13077 0.00061 -0.00304 0.01317 0.01031 -3.12046 D11 -1.02917 0.00092 -0.00505 0.01756 0.01266 -1.01651 D12 1.06151 0.00069 -0.00401 0.01451 0.01065 1.07216 D13 1.08695 -0.00417 -0.01115 -0.03385 -0.04523 1.04172 D14 -3.09464 -0.00386 -0.01317 -0.02946 -0.04288 -3.13752 D15 -1.00396 -0.00409 -0.01212 -0.03252 -0.04489 -1.04885 D16 -1.10320 0.00343 0.01570 0.02680 0.04260 -1.06060 D17 0.99839 0.00374 0.01369 0.03119 0.04495 1.04334 D18 3.08908 0.00352 0.01473 0.02813 0.04294 3.13202 D19 2.10099 -0.00119 -0.00185 -0.03181 -0.03354 2.06745 D20 -1.04060 -0.00119 -0.00185 -0.03181 -0.03354 -1.07415 D21 -2.10099 0.00119 0.00185 0.03181 0.03354 -2.06745 D22 1.04060 0.00119 0.00185 0.03181 0.03354 1.07415 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.024153 0.000450 NO RMS Force 0.004215 0.000300 NO Maximum Displacement 0.174657 0.001800 NO RMS Displacement 0.048424 0.001200 NO Predicted change in Energy=-2.066310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010815 0.002705 -0.017077 2 6 0 0.023976 -0.026404 1.523046 3 6 0 1.464421 0.002705 2.069222 4 1 0 1.467675 -0.040149 3.161960 5 1 0 2.039929 -0.845227 1.685055 6 1 0 1.956411 0.930829 1.754484 7 6 0 -0.748997 1.166752 2.069621 8 6 0 -1.839025 1.197049 2.840387 9 1 0 -2.268220 2.148139 3.143874 10 1 0 -2.329028 0.294681 3.186871 11 1 0 -0.306140 2.112930 1.756474 12 35 0 -0.804870 -1.732277 2.109129 13 1 0 -1.039974 -0.040149 -0.384391 14 1 0 0.449919 0.930829 -0.376017 15 1 0 0.543217 -0.845227 -0.431615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540791 0.000000 3 C 2.555183 1.540791 0.000000 4 H 3.506287 2.184146 1.093584 0.000000 5 H 2.796746 2.181922 1.094432 1.776759 0.000000 6 H 2.805320 2.168909 1.096598 1.778384 1.779374 7 C 2.500845 1.523106 2.500845 2.750173 3.460355 8 C 3.596375 2.589015 3.596375 3.545185 4.533428 9 H 4.437384 3.551040 4.437384 4.329647 5.445047 10 H 3.965431 2.899661 3.965431 3.811520 4.758427 11 H 2.772318 2.177203 2.772318 3.123710 3.776219 12 Br 2.856823 1.985064 2.856823 3.022617 3.009914 13 H 1.093584 2.184146 3.506287 4.343376 3.796914 14 H 1.096598 2.168909 2.805320 3.807350 3.151274 15 H 1.094432 2.181922 2.796746 3.796914 2.592381 6 7 8 9 10 6 H 0.000000 7 C 2.733899 0.000000 8 C 3.956690 1.335350 0.000000 9 H 4.610830 2.103611 1.086685 0.000000 10 H 4.563048 2.122559 1.083708 1.854953 0.000000 11 H 2.552744 1.090612 2.088885 2.403306 3.073132 12 Br 3.852607 2.899836 3.191420 4.274308 2.755565 13 H 3.807350 2.750173 3.545185 4.329647 3.811520 14 H 2.609321 2.733899 3.956690 4.610830 4.563048 15 H 3.151274 3.460355 4.533428 5.445047 4.758427 11 12 13 14 15 11 H 0.000000 12 Br 3.893419 0.000000 13 H 3.123710 3.022617 0.000000 14 H 2.552744 3.852607 1.778384 0.000000 15 H 3.776219 3.009914 1.776759 1.779374 0.000000 Stoichiometry C5H9Br Framework group CS[SG(C3H3Br),X(C2H6)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268123 -0.917688 1.277592 2 6 0 -0.777580 -0.209758 0.000000 3 6 0 -1.268123 -0.917688 -1.277592 4 1 0 -0.891937 -0.412712 -2.171688 5 1 0 -0.929756 -1.958334 -1.296191 6 1 0 -2.364321 -0.905661 -1.304660 7 6 0 -1.268123 1.232192 0.000000 8 6 0 -0.570759 2.370982 0.000000 9 1 0 -1.085759 3.327883 0.000000 10 1 0 0.512831 2.386946 0.000000 11 1 0 -2.357281 1.288494 0.000000 12 35 0 1.206243 -0.279947 0.000000 13 1 0 -0.891937 -0.412712 2.171688 14 1 0 -2.364321 -0.905661 1.304660 15 1 0 -0.929756 -1.958334 1.296191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7249772 1.8810307 1.4728150 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 421.1863650340 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 123 RedAO= T EigKep= 1.04D-03 NBF= 82 41 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 82 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/402268/Gau-20295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.782794 0.000000 0.000000 0.622281 Ang= 76.97 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") 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") ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2767.64301261 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000481980 -0.003549814 0.003530187 2 6 0.000547234 0.015129841 -0.000386953 3 6 -0.003167633 -0.003549814 -0.001631144 4 1 -0.000209996 0.000216360 -0.000396200 5 1 0.000427119 0.000397091 -0.000235248 6 1 0.000341118 0.000361305 -0.000116943 7 6 -0.003010247 -0.004812802 0.002128566 8 6 0.005003277 0.000613457 -0.003537851 9 1 -0.000203730 -0.000351044 0.000144059 10 1 -0.000098800 -0.000979047 0.000069862 11 1 0.000835664 0.000854796 -0.000590904 12 35 -0.001837656 -0.005305085 0.001299419 13 1 0.000303542 0.000216360 0.000330053 14 1 0.000223961 0.000361305 -0.000282628 15 1 0.000364167 0.000397091 -0.000324276 ------------------------------------------------------------------- Cartesian Forces: Max 0.015129841 RMS 0.002953671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005769674 RMS 0.001504788 Search for a local minimum. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.03D-03 DEPred=-2.07D-03 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2975D-01 Trust test= 1.46D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01541 0.03293 Eigenvalues --- 0.03293 0.04534 0.05485 0.05486 0.05631 Eigenvalues --- 0.05632 0.07833 0.07984 0.15492 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16042 0.16389 0.17212 0.18227 0.19189 Eigenvalues --- 0.24823 0.28167 0.28519 0.31448 0.34724 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34903 0.35175 0.66285 RFO step: Lambda=-7.54404643D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.11021. Iteration 1 RMS(Cart)= 0.01454285 RMS(Int)= 0.00015269 Iteration 2 RMS(Cart)= 0.00022864 RMS(Int)= 0.00008233 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008233 ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91167 -0.00333 -0.00029 -0.01285 -0.01315 2.89853 R2 2.06657 -0.00041 0.00020 -0.00126 -0.00106 2.06552 R3 2.07227 0.00049 0.00048 0.00160 0.00208 2.07435 R4 2.06818 0.00000 0.00022 0.00009 0.00031 2.06848 R5 2.91167 -0.00333 -0.00029 -0.01285 -0.01315 2.89853 R6 2.87825 -0.00559 -0.00630 -0.01776 -0.02406 2.85419 R7 3.75123 0.00571 0.00337 0.03628 0.03965 3.79088 R8 2.06657 -0.00041 0.00020 -0.00126 -0.00106 2.06552 R9 2.06818 0.00000 0.00022 0.00009 0.00031 2.06848 R10 2.07227 0.00049 0.00048 0.00160 0.00208 2.07435 R11 2.52345 -0.00577 0.00053 -0.00856 -0.00803 2.51541 R12 2.06096 0.00125 0.00039 0.00375 0.00414 2.06510 R13 2.05354 -0.00019 -0.00039 -0.00048 -0.00087 2.05266 R14 2.04791 0.00088 0.00071 0.00187 0.00258 2.05049 A1 1.93504 -0.00035 0.00086 -0.00229 -0.00144 1.93361 A2 1.91100 0.00005 0.00025 -0.00098 -0.00073 1.91027 A3 1.93108 0.00057 0.00043 0.00479 0.00522 1.93630 A4 1.89507 0.00000 -0.00059 -0.00123 -0.00183 1.89324 A5 1.89528 0.00012 -0.00047 0.00314 0.00266 1.89794 A6 1.89554 -0.00041 -0.00052 -0.00354 -0.00407 1.89148 A7 1.95527 -0.00188 0.00417 -0.01200 -0.00828 1.94700 A8 1.90969 0.00141 0.00189 0.01600 0.01776 1.92744 A9 1.87751 -0.00032 0.00071 -0.01384 -0.01332 1.86419 A10 1.90969 0.00141 0.00189 0.01600 0.01776 1.92744 A11 1.87751 -0.00032 0.00071 -0.01384 -0.01332 1.86419 A12 1.93407 -0.00039 -0.00926 0.00676 -0.00232 1.93175 A13 1.93504 -0.00035 0.00086 -0.00229 -0.00144 1.93361 A14 1.93108 0.00057 0.00043 0.00479 0.00522 1.93630 A15 1.91100 0.00005 0.00025 -0.00098 -0.00073 1.91027 A16 1.89528 0.00012 -0.00047 0.00314 0.00266 1.89794 A17 1.89507 0.00000 -0.00059 -0.00123 -0.00183 1.89324 A18 1.89554 -0.00041 -0.00052 -0.00354 -0.00407 1.89148 A19 2.26421 -0.00182 -0.00160 -0.00375 -0.00536 2.25885 A20 1.95036 0.00043 -0.00200 -0.00030 -0.00230 1.94805 A21 2.06862 0.00139 0.00361 0.00406 0.00766 2.07628 A22 2.09839 0.00084 0.00127 0.00497 0.00623 2.10462 A23 2.13499 -0.00087 -0.00068 -0.00490 -0.00558 2.12942 A24 2.04980 0.00003 -0.00059 -0.00006 -0.00065 2.04915 D1 3.12046 -0.00096 -0.00114 -0.03167 -0.03276 3.08769 D2 -1.04172 0.00056 0.00499 -0.00830 -0.00329 -1.04500 D3 1.06060 0.00071 -0.00469 0.00081 -0.00395 1.05665 D4 -1.07216 -0.00115 -0.00117 -0.03526 -0.03640 -1.10856 D5 1.04885 0.00038 0.00495 -0.01190 -0.00692 1.04193 D6 -3.13202 0.00053 -0.00473 -0.00279 -0.00759 -3.13960 D7 1.01651 -0.00126 -0.00140 -0.03729 -0.03864 0.97787 D8 3.13752 0.00026 0.00473 -0.01392 -0.00917 3.12836 D9 -1.04334 0.00041 -0.00495 -0.00481 -0.00984 -1.05318 D10 -3.12046 0.00096 0.00114 0.03167 0.03276 -3.08769 D11 -1.01651 0.00126 0.00140 0.03729 0.03864 -0.97787 D12 1.07216 0.00115 0.00117 0.03526 0.03640 1.10856 D13 1.04172 -0.00056 -0.00499 0.00830 0.00329 1.04500 D14 -3.13752 -0.00026 -0.00473 0.01392 0.00917 -3.12836 D15 -1.04885 -0.00038 -0.00495 0.01190 0.00692 -1.04193 D16 -1.06060 -0.00071 0.00469 -0.00081 0.00395 -1.05665 D17 1.04334 -0.00041 0.00495 0.00481 0.00984 1.05318 D18 3.13202 -0.00053 0.00473 0.00279 0.00759 3.13960 D19 2.06745 0.00025 -0.00370 -0.00295 -0.00676 2.06069 D20 -1.07415 0.00025 -0.00370 -0.00295 -0.00676 -1.08091 D21 -2.06745 -0.00025 0.00370 0.00295 0.00676 -2.06069 D22 1.07415 -0.00025 0.00370 0.00295 0.00676 1.08091 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005770 0.000450 NO RMS Force 0.001505 0.000300 NO Maximum Displacement 0.045227 0.001800 NO RMS Displacement 0.014587 0.001200 NO Predicted change in Energy=-4.199407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006798 0.000840 -0.008493 2 6 0 0.021095 -0.002471 1.525084 3 6 0 1.457667 0.000840 2.062573 4 1 0 1.463601 -0.056612 3.154070 5 1 0 2.026922 -0.844288 1.662769 6 1 0 1.958856 0.929518 1.760401 7 6 0 -0.748165 1.178032 2.069032 8 6 0 -1.834889 1.197309 2.837462 9 1 0 -2.275065 2.140307 3.148714 10 1 0 -2.315292 0.285605 3.177159 11 1 0 -0.304840 2.126405 1.755554 12 35 0 -0.815769 -1.726917 2.116836 13 1 0 -1.033893 -0.056612 -0.377919 14 1 0 0.445156 0.929518 -0.380294 15 1 0 0.559893 -0.844288 -0.411923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533834 0.000000 3 C 2.536528 1.533834 0.000000 4 H 3.488148 2.176546 1.093024 0.000000 5 H 2.764665 2.179669 1.094594 1.778130 0.000000 6 H 2.802717 2.163076 1.097699 1.777652 1.777795 7 C 2.500303 1.510373 2.500303 2.755641 3.457735 8 C 3.587885 2.570308 3.587885 3.542963 4.523450 9 H 4.437377 3.535537 4.437377 4.336370 5.442695 10 H 3.944441 2.875942 3.944441 3.794427 4.735489 11 H 2.778259 2.165979 2.778259 3.138279 3.777664 12 Br 2.855976 2.006047 2.855976 3.010199 3.010996 13 H 1.093024 2.176546 3.488148 4.325786 3.762104 14 H 1.097699 2.163076 2.802717 3.808072 3.134083 15 H 1.094594 2.179669 2.764665 3.762104 2.540968 6 7 8 9 10 6 H 0.000000 7 C 2.735868 0.000000 8 C 3.952755 1.331099 0.000000 9 H 4.617306 2.103119 1.086222 0.000000 10 H 4.548645 2.116662 1.085074 1.855356 0.000000 11 H 2.560641 1.092802 2.091601 2.413063 3.074316 12 Br 3.857750 2.906128 3.179466 4.260251 2.724536 13 H 3.808072 2.755641 3.542963 4.336370 3.794427 14 H 2.621805 2.735868 3.952755 4.617306 4.548645 15 H 3.134083 3.457735 4.523450 5.442695 4.735489 11 12 13 14 15 11 H 0.000000 12 Br 3.903801 0.000000 13 H 3.138279 3.010199 0.000000 14 H 2.560641 3.857750 1.777652 0.000000 15 H 3.777664 3.010996 1.778130 1.777795 0.000000 Stoichiometry C5H9Br Framework group CS[SG(C3H3Br),X(C2H6)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270473 -0.917624 1.268264 2 6 0 -0.796424 -0.196908 0.000000 3 6 0 -1.270473 -0.917624 -1.268264 4 1 0 -0.880721 -0.425247 -2.162893 5 1 0 -0.942645 -1.961970 -1.270484 6 1 0 -2.367187 -0.899144 -1.310902 7 6 0 -1.270473 1.237144 0.000000 8 6 0 -0.559489 2.362456 0.000000 9 1 0 -1.054800 3.329176 0.000000 10 1 0 0.525572 2.357181 0.000000 11 1 0 -2.361438 1.300489 0.000000 12 35 0 1.207879 -0.280537 0.000000 13 1 0 -0.880721 -0.425247 2.162893 14 1 0 -2.367187 -0.899144 1.310902 15 1 0 -0.942645 -1.961970 1.270484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7377243 1.8834547 1.4715954 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 421.2646814243 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 123 RedAO= T EigKep= 1.04D-03 NBF= 82 41 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 82 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/402268/Gau-20295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001288 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") 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") ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2767.64350332 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000480246 -0.001421467 0.000244956 2 6 0.001295606 0.003739097 -0.000916132 3 6 -0.000391028 -0.001421467 0.000371129 4 1 0.000372617 0.000197942 0.000033375 5 1 -0.000184203 0.000323879 0.000010164 6 1 0.000157814 0.000133875 0.000045687 7 6 -0.000574326 -0.000349495 0.000406110 8 6 0.000406293 0.000278496 -0.000287292 9 1 -0.000114899 0.000065401 0.000081246 10 1 0.000141347 0.000109487 -0.000099947 11 1 -0.000126917 0.000124359 0.000089744 12 35 -0.000533343 -0.002435805 0.000377130 13 1 0.000092740 0.000197942 -0.000362431 14 1 0.000009530 0.000133875 -0.000164017 15 1 -0.000070984 0.000323879 0.000170280 ------------------------------------------------------------------- Cartesian Forces: Max 0.003739097 RMS 0.000806291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002427341 RMS 0.000391511 Search for a local minimum. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.91D-04 DEPred=-4.20D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.4853D-01 3.3573D-01 Trust test= 1.17D+00 RLast= 1.12D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00242 0.01549 0.03293 Eigenvalues --- 0.03293 0.03770 0.05439 0.05459 0.05636 Eigenvalues --- 0.05641 0.07741 0.07991 0.13387 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.16176 0.16388 0.17140 0.18273 0.19693 Eigenvalues --- 0.25090 0.28519 0.29976 0.33021 0.34704 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34842 0.34962 0.36147 0.66251 RFO step: Lambda=-7.20483908D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.23413. Iteration 1 RMS(Cart)= 0.00561763 RMS(Int)= 0.00003947 Iteration 2 RMS(Cart)= 0.00004536 RMS(Int)= 0.00002774 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002774 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89853 0.00012 -0.00308 0.00208 -0.00100 2.89753 R2 2.06552 0.00002 -0.00025 0.00030 0.00005 2.06557 R3 2.07435 0.00017 0.00049 0.00053 0.00102 2.07537 R4 2.06848 -0.00035 0.00007 -0.00119 -0.00112 2.06737 R5 2.89853 0.00012 -0.00308 0.00208 -0.00100 2.89753 R6 2.85419 0.00038 -0.00563 0.00282 -0.00281 2.85138 R7 3.79088 0.00243 0.00928 0.01275 0.02203 3.81291 R8 2.06552 0.00002 -0.00025 0.00030 0.00005 2.06557 R9 2.06848 -0.00035 0.00007 -0.00119 -0.00112 2.06737 R10 2.07435 0.00017 0.00049 0.00053 0.00102 2.07537 R11 2.51541 -0.00052 -0.00188 0.00046 -0.00142 2.51399 R12 2.06510 0.00003 0.00097 -0.00030 0.00067 2.06576 R13 2.05266 0.00013 -0.00020 0.00042 0.00022 2.05288 R14 2.05049 -0.00018 0.00060 -0.00083 -0.00022 2.05027 A1 1.93361 0.00057 -0.00034 0.00537 0.00503 1.93864 A2 1.91027 0.00004 -0.00017 -0.00017 -0.00035 1.90993 A3 1.93630 -0.00017 0.00122 -0.00177 -0.00056 1.93575 A4 1.89324 -0.00032 -0.00043 -0.00254 -0.00297 1.89027 A5 1.89794 -0.00009 0.00062 0.00010 0.00072 1.89866 A6 1.89148 -0.00005 -0.00095 -0.00115 -0.00210 1.88937 A7 1.94700 0.00025 -0.00194 0.00417 0.00207 1.94907 A8 1.92744 0.00008 0.00416 0.00267 0.00678 1.93422 A9 1.86419 -0.00043 -0.00312 -0.00559 -0.00874 1.85545 A10 1.92744 0.00008 0.00416 0.00267 0.00678 1.93422 A11 1.86419 -0.00043 -0.00312 -0.00559 -0.00874 1.85545 A12 1.93175 0.00043 -0.00054 0.00115 0.00068 1.93244 A13 1.93361 0.00057 -0.00034 0.00537 0.00503 1.93864 A14 1.93630 -0.00017 0.00122 -0.00177 -0.00056 1.93575 A15 1.91027 0.00004 -0.00017 -0.00017 -0.00035 1.90993 A16 1.89794 -0.00009 0.00062 0.00010 0.00072 1.89866 A17 1.89324 -0.00032 -0.00043 -0.00254 -0.00297 1.89027 A18 1.89148 -0.00005 -0.00095 -0.00115 -0.00210 1.88937 A19 2.25885 0.00038 -0.00125 0.00248 0.00122 2.26008 A20 1.94805 0.00001 -0.00054 0.00022 -0.00032 1.94773 A21 2.07628 -0.00039 0.00179 -0.00270 -0.00090 2.07538 A22 2.10462 0.00019 0.00146 0.00104 0.00250 2.10712 A23 2.12942 -0.00018 -0.00131 -0.00101 -0.00232 2.12710 A24 2.04915 0.00000 -0.00015 -0.00003 -0.00018 2.04897 D1 3.08769 -0.00026 -0.00767 0.00278 -0.00487 3.08282 D2 -1.04500 0.00007 -0.00077 0.01106 0.01030 -1.03471 D3 1.05665 0.00038 -0.00093 0.01056 0.00962 1.06627 D4 -1.10856 -0.00028 -0.00852 0.00287 -0.00564 -1.11420 D5 1.04193 0.00005 -0.00162 0.01114 0.00953 1.05146 D6 -3.13960 0.00036 -0.00178 0.01065 0.00885 -3.13075 D7 0.97787 -0.00041 -0.00905 0.00023 -0.00881 0.96906 D8 3.12836 -0.00008 -0.00215 0.00850 0.00636 3.13472 D9 -1.05318 0.00022 -0.00230 0.00801 0.00568 -1.04750 D10 -3.08769 0.00026 0.00767 -0.00278 0.00487 -3.08282 D11 -0.97787 0.00041 0.00905 -0.00023 0.00881 -0.96906 D12 1.10856 0.00028 0.00852 -0.00287 0.00564 1.11420 D13 1.04500 -0.00007 0.00077 -0.01106 -0.01030 1.03471 D14 -3.12836 0.00008 0.00215 -0.00850 -0.00636 -3.13472 D15 -1.04193 -0.00005 0.00162 -0.01114 -0.00953 -1.05146 D16 -1.05665 -0.00038 0.00093 -0.01056 -0.00962 -1.06627 D17 1.05318 -0.00022 0.00230 -0.00801 -0.00568 1.04750 D18 3.13960 -0.00036 0.00178 -0.01065 -0.00885 3.13075 D19 2.06069 -0.00021 -0.00158 -0.00452 -0.00615 2.05453 D20 -1.08091 -0.00021 -0.00158 -0.00452 -0.00615 -1.08706 D21 -2.06069 0.00021 0.00158 0.00452 0.00615 -2.05453 D22 1.08091 0.00021 0.00158 0.00452 0.00615 1.08706 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002427 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.017993 0.001800 NO RMS Displacement 0.005612 0.001200 NO Predicted change in Energy=-5.464565D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007291 0.000231 -0.008704 2 6 0 0.022199 0.007050 1.524303 3 6 0 1.457702 0.000231 2.063108 4 1 0 1.467554 -0.054753 3.154732 5 1 0 2.021072 -0.847720 1.662563 6 1 0 1.966202 0.925175 1.759737 7 6 0 -0.750111 1.182651 2.070409 8 6 0 -1.836259 1.198271 2.838431 9 1 0 -2.280511 2.138532 3.152564 10 1 0 -2.312839 0.283702 3.175424 11 1 0 -0.309470 2.133303 1.758828 12 35 0 -0.812938 -1.732187 2.114834 13 1 0 -1.033199 -0.054753 -0.381867 14 1 0 0.448231 0.925175 -0.386999 15 1 0 0.558137 -0.847720 -0.406340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533306 0.000000 3 C 2.537441 1.533306 0.000000 4 H 3.490776 2.179718 1.093052 0.000000 5 H 2.761596 2.178358 1.094003 1.778130 0.000000 6 H 2.806703 2.162760 1.098239 1.776209 1.776404 7 C 2.504518 1.508884 2.504518 2.761334 3.459509 8 C 3.589792 2.569009 3.589792 3.547576 4.521919 9 H 4.442238 3.535098 4.442238 4.342637 5.444393 10 H 3.941393 2.873176 3.941393 3.795570 4.727753 11 H 2.786661 2.164707 2.786661 3.145465 3.785128 12 Br 2.856528 2.017704 2.856528 3.015927 3.003073 13 H 1.093052 2.179718 3.490776 4.331431 3.759929 14 H 1.098239 2.162760 2.806703 3.813546 3.133320 15 H 1.094003 2.178358 2.761596 3.759929 2.533878 6 7 8 9 10 6 H 0.000000 7 C 2.746119 0.000000 8 C 3.961928 1.330345 0.000000 9 H 4.631066 2.104018 1.086338 0.000000 10 H 4.552565 2.114541 1.084955 1.855252 0.000000 11 H 2.576482 1.093155 2.090673 2.414027 3.072662 12 Br 3.861514 2.915853 3.187218 4.267683 2.727336 13 H 3.813546 2.761334 3.547576 4.342637 3.795570 14 H 2.629204 2.746119 3.961928 4.631066 4.552565 15 H 3.133320 3.459509 4.521919 5.444393 4.727753 11 12 13 14 15 11 H 0.000000 12 Br 3.914362 0.000000 13 H 3.145465 3.015927 0.000000 14 H 2.576482 3.861514 1.776209 0.000000 15 H 3.785128 3.003073 1.778130 1.776404 0.000000 Stoichiometry C5H9Br Framework group CS[SG(C3H3Br),X(C2H6)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271670 -0.913861 1.268721 2 6 0 -0.805915 -0.189675 0.000000 3 6 0 -1.271670 -0.913861 -1.268721 4 1 0 -0.884960 -0.423334 -2.165716 5 1 0 -0.940646 -1.956580 -1.266939 6 1 0 -2.368879 -0.901360 -1.314602 7 6 0 -1.271670 1.245527 0.000000 8 6 0 -0.556331 2.367182 0.000000 9 1 0 -1.045172 3.337318 0.000000 10 1 0 0.528553 2.354796 0.000000 11 1 0 -2.362647 1.314501 0.000000 12 35 0 1.209480 -0.286170 0.000000 13 1 0 -0.884960 -0.423334 2.165716 14 1 0 -2.368879 -0.901360 1.314602 15 1 0 -0.940646 -1.956580 1.266939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7358461 1.8753788 1.4665800 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 420.6556327519 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 123 RedAO= T EigKep= 1.04D-03 NBF= 82 41 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 82 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/402268/Gau-20295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001402 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") 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") 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) = -2767.64355963 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007028 -0.000045681 -0.000084181 2 6 0.000392034 0.000000874 -0.000277210 3 6 0.000081709 -0.000045681 0.000021434 4 1 -0.000097615 0.000008256 -0.000055309 5 1 -0.000090309 0.000025092 -0.000022199 6 1 -0.000005703 0.000072983 0.000021269 7 6 0.000289166 0.000325442 -0.000204472 8 6 -0.000343443 -0.000085706 0.000242851 9 1 0.000051756 0.000046319 -0.000036597 10 1 0.000013535 0.000032279 -0.000009571 11 1 -0.000081871 -0.000034062 0.000057891 12 35 -0.000204767 -0.000406446 0.000144792 13 1 0.000019608 0.000008256 0.000110469 14 1 -0.000021954 0.000072983 -0.000001712 15 1 -0.000009174 0.000025092 0.000092544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406446 RMS 0.000146581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477203 RMS 0.000095819 Search for a local minimum. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.63D-05 DEPred=-5.46D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 8.4853D-01 1.3890D-01 Trust test= 1.03D+00 RLast= 4.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00244 0.01549 0.03293 Eigenvalues --- 0.03293 0.03749 0.05418 0.05430 0.05635 Eigenvalues --- 0.05664 0.07733 0.08006 0.12147 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16077 Eigenvalues --- 0.16119 0.16600 0.17118 0.18365 0.19719 Eigenvalues --- 0.25979 0.28519 0.30105 0.32555 0.34688 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34830 Eigenvalues --- 0.34883 0.34975 0.35609 0.66872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.32952889D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04428 -0.04428 Iteration 1 RMS(Cart)= 0.00279937 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89753 -0.00012 -0.00004 -0.00047 -0.00051 2.89701 R2 2.06557 -0.00006 0.00000 -0.00017 -0.00016 2.06540 R3 2.07537 0.00005 0.00005 0.00018 0.00023 2.07560 R4 2.06737 -0.00006 -0.00005 -0.00016 -0.00021 2.06715 R5 2.89753 -0.00012 -0.00004 -0.00047 -0.00051 2.89701 R6 2.85138 0.00027 -0.00012 0.00067 0.00055 2.85192 R7 3.81291 0.00048 0.00098 0.00291 0.00388 3.81679 R8 2.06557 -0.00006 0.00000 -0.00017 -0.00016 2.06540 R9 2.06737 -0.00006 -0.00005 -0.00016 -0.00021 2.06715 R10 2.07537 0.00005 0.00005 0.00018 0.00023 2.07560 R11 2.51399 0.00034 -0.00006 0.00055 0.00049 2.51448 R12 2.06576 -0.00008 0.00003 -0.00022 -0.00019 2.06558 R13 2.05288 0.00001 0.00001 0.00000 0.00001 2.05289 R14 2.05027 -0.00003 -0.00001 -0.00006 -0.00007 2.05020 A1 1.93864 -0.00013 0.00022 -0.00097 -0.00075 1.93789 A2 1.90993 0.00002 -0.00002 0.00018 0.00016 1.91009 A3 1.93575 -0.00008 -0.00002 -0.00040 -0.00042 1.93532 A4 1.89027 0.00004 -0.00013 0.00010 -0.00003 1.89024 A5 1.89866 0.00010 0.00003 0.00050 0.00053 1.89919 A6 1.88937 0.00006 -0.00009 0.00064 0.00055 1.88992 A7 1.94907 0.00009 0.00009 0.00055 0.00063 1.94971 A8 1.93422 -0.00006 0.00030 -0.00038 -0.00008 1.93414 A9 1.85545 -0.00001 -0.00039 0.00022 -0.00017 1.85528 A10 1.93422 -0.00006 0.00030 -0.00038 -0.00008 1.93414 A11 1.85545 -0.00001 -0.00039 0.00022 -0.00017 1.85528 A12 1.93244 0.00004 0.00003 -0.00018 -0.00015 1.93229 A13 1.93864 -0.00013 0.00022 -0.00097 -0.00075 1.93789 A14 1.93575 -0.00008 -0.00002 -0.00040 -0.00042 1.93532 A15 1.90993 0.00002 -0.00002 0.00018 0.00016 1.91009 A16 1.89866 0.00010 0.00003 0.00050 0.00053 1.89919 A17 1.89027 0.00004 -0.00013 0.00010 -0.00003 1.89024 A18 1.88937 0.00006 -0.00009 0.00064 0.00055 1.88992 A19 2.26008 0.00003 0.00005 -0.00005 0.00001 2.26008 A20 1.94773 0.00006 -0.00001 0.00039 0.00038 1.94811 A21 2.07538 -0.00009 -0.00004 -0.00035 -0.00039 2.07499 A22 2.10712 -0.00010 0.00011 -0.00062 -0.00051 2.10661 A23 2.12710 0.00005 -0.00010 0.00029 0.00019 2.12729 A24 2.04897 0.00005 -0.00001 0.00032 0.00032 2.04928 D1 3.08282 0.00002 -0.00022 -0.00460 -0.00482 3.07800 D2 -1.03471 -0.00003 0.00046 -0.00498 -0.00452 -1.03923 D3 1.06627 -0.00001 0.00043 -0.00528 -0.00485 1.06142 D4 -1.11420 0.00000 -0.00025 -0.00496 -0.00521 -1.11941 D5 1.05146 -0.00005 0.00042 -0.00534 -0.00492 1.04654 D6 -3.13075 -0.00003 0.00039 -0.00564 -0.00525 -3.13600 D7 0.96906 0.00003 -0.00039 -0.00430 -0.00469 0.96436 D8 3.13472 -0.00002 0.00028 -0.00468 -0.00440 3.13032 D9 -1.04750 0.00000 0.00025 -0.00498 -0.00473 -1.05222 D10 -3.08282 -0.00002 0.00022 0.00460 0.00482 -3.07800 D11 -0.96906 -0.00003 0.00039 0.00430 0.00469 -0.96436 D12 1.11420 0.00000 0.00025 0.00496 0.00521 1.11941 D13 1.03471 0.00003 -0.00046 0.00498 0.00452 1.03923 D14 -3.13472 0.00002 -0.00028 0.00468 0.00440 -3.13032 D15 -1.05146 0.00005 -0.00042 0.00534 0.00492 -1.04654 D16 -1.06627 0.00001 -0.00043 0.00528 0.00485 -1.06142 D17 1.04750 0.00000 -0.00025 0.00498 0.00473 1.05222 D18 3.13075 0.00003 -0.00039 0.00564 0.00525 3.13600 D19 2.05453 -0.00002 -0.00027 -0.00008 -0.00035 2.05418 D20 -1.08706 -0.00002 -0.00027 -0.00008 -0.00035 -1.08741 D21 -2.05453 0.00002 0.00027 0.00008 0.00035 -2.05418 D22 1.08706 0.00002 0.00027 0.00008 0.00035 1.08741 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.009457 0.001800 NO RMS Displacement 0.002800 0.001200 NO Predicted change in Energy=-2.018181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007293 -0.000196 -0.008761 2 6 0 0.022680 0.007081 1.523963 3 6 0 1.457755 -0.000196 2.063129 4 1 0 1.466494 -0.059758 3.154435 5 1 0 2.021857 -0.845869 1.659120 6 1 0 1.965267 0.926881 1.764213 7 6 0 -0.749460 1.183221 2.069948 8 6 0 -1.835813 1.199297 2.838116 9 1 0 -2.279417 2.140024 3.151791 10 1 0 -2.312774 0.285069 3.175378 11 1 0 -0.308896 2.133814 1.758422 12 35 0 -0.813991 -1.733435 2.115579 13 1 0 -1.033273 -0.059758 -0.380768 14 1 0 0.443699 0.926881 -0.387609 15 1 0 0.561645 -0.845869 -0.405932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533034 0.000000 3 C 2.537537 1.533034 0.000000 4 H 3.490187 2.178877 1.092965 0.000000 5 H 2.759427 2.177728 1.093891 1.778304 0.000000 6 H 2.809608 2.162728 1.098359 1.776218 1.776763 7 C 2.504460 1.509174 2.504460 2.762527 3.459217 8 C 3.589844 2.569509 3.589844 3.548311 4.522649 9 H 4.442092 3.535382 4.442092 4.344064 5.444684 10 H 3.941492 2.873812 3.941492 3.795024 4.729385 11 H 2.787095 2.165157 2.787095 3.148431 3.784280 12 Br 2.857918 2.019758 2.857918 3.013474 3.006354 13 H 1.092965 2.178877 3.490187 4.329723 3.756719 14 H 1.098359 2.162728 2.809608 3.816496 3.134059 15 H 1.093891 2.177728 2.759427 3.756719 2.529162 6 7 8 9 10 6 H 0.000000 7 C 2.743889 0.000000 8 C 3.959254 1.330603 0.000000 9 H 4.627573 2.103955 1.086344 0.000000 10 H 4.550268 2.114852 1.084919 1.855405 0.000000 11 H 2.574594 1.093056 2.090583 2.413394 3.072645 12 Br 3.863290 2.917726 3.188589 4.269063 2.728348 13 H 3.816496 2.762527 3.548311 4.344064 3.795024 14 H 2.635432 2.743889 3.959254 4.627573 4.550268 15 H 3.134059 3.459217 4.522649 5.444684 4.729385 11 12 13 14 15 11 H 0.000000 12 Br 3.916413 0.000000 13 H 3.148431 3.013474 0.000000 14 H 2.574594 3.863290 1.776218 0.000000 15 H 3.784280 3.006354 1.778304 1.776763 0.000000 Stoichiometry C5H9Br Framework group CS[SG(C3H3Br),X(C2H6)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272547 -0.913479 1.268768 2 6 0 -0.807061 -0.189780 0.000000 3 6 0 -1.272547 -0.913479 -1.268768 4 1 0 -0.881326 -0.425078 -2.164861 5 1 0 -0.945459 -1.957315 -1.264581 6 1 0 -2.369681 -0.896346 -1.317716 7 6 0 -1.272547 1.245813 0.000000 8 6 0 -0.556800 2.367513 0.000000 9 1 0 -1.045902 3.337525 0.000000 10 1 0 0.528048 2.355074 0.000000 11 1 0 -2.363382 1.315468 0.000000 12 35 0 1.210377 -0.286575 0.000000 13 1 0 -0.881326 -0.425078 2.164861 14 1 0 -2.369681 -0.896346 1.317716 15 1 0 -0.945459 -1.957315 1.264581 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7358377 1.8731701 1.4652260 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 420.5086902643 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 123 RedAO= T EigKep= 1.04D-03 NBF= 82 41 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 82 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/402268/Gau-20295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000127 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") 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") 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) = -2767.64356131 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049157 -0.000013995 -0.000029987 2 6 0.000106668 -0.000011851 -0.000075426 3 6 0.000011887 -0.000013995 0.000056342 4 1 -0.000011477 0.000018704 -0.000006416 5 1 0.000001861 -0.000018374 0.000004369 6 1 -0.000026774 -0.000018185 -0.000007275 7 6 -0.000002682 0.000073356 0.000001897 8 6 -0.000071935 -0.000048765 0.000050866 9 1 0.000026233 0.000024460 -0.000018549 10 1 0.000011149 0.000013247 -0.000007884 11 1 -0.000017989 -0.000016584 0.000012720 12 35 0.000025556 0.000029838 -0.000018071 13 1 0.000002224 0.000018704 0.000012959 14 1 -0.000002066 -0.000018185 0.000027668 15 1 -0.000003499 -0.000018374 -0.000003211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106668 RMS 0.000032779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074812 RMS 0.000021762 Search for a local minimum. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.68D-06 DEPred=-2.02D-06 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 8.4853D-01 6.2965D-02 Trust test= 8.33D-01 RLast= 2.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00311 0.01548 0.03293 Eigenvalues --- 0.03293 0.03455 0.05424 0.05436 0.05625 Eigenvalues --- 0.05636 0.07739 0.07960 0.13035 0.15375 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16117 Eigenvalues --- 0.16252 0.16529 0.16659 0.18373 0.19613 Eigenvalues --- 0.25223 0.28519 0.30081 0.31989 0.34681 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34891 0.35012 0.35442 0.66258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.91235681D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86088 0.15484 -0.01572 Iteration 1 RMS(Cart)= 0.00123260 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 2.54D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89701 -0.00001 0.00006 -0.00015 -0.00009 2.89692 R2 2.06540 -0.00001 0.00002 -0.00006 -0.00004 2.06537 R3 2.07560 -0.00002 -0.00002 -0.00002 -0.00004 2.07556 R4 2.06715 0.00001 0.00001 0.00001 0.00002 2.06718 R5 2.89701 -0.00001 0.00006 -0.00015 -0.00009 2.89692 R6 2.85192 0.00007 -0.00012 0.00035 0.00023 2.85216 R7 3.81679 -0.00004 -0.00019 0.00033 0.00013 3.81692 R8 2.06540 -0.00001 0.00002 -0.00006 -0.00004 2.06537 R9 2.06715 0.00001 0.00001 0.00001 0.00002 2.06718 R10 2.07560 -0.00002 -0.00002 -0.00002 -0.00004 2.07556 R11 2.51448 0.00004 -0.00009 0.00019 0.00010 2.51458 R12 2.06558 -0.00003 0.00004 -0.00011 -0.00007 2.06550 R13 2.05289 0.00000 0.00000 0.00000 0.00001 2.05290 R14 2.05020 -0.00002 0.00001 -0.00005 -0.00004 2.05016 A1 1.93789 -0.00001 0.00018 -0.00035 -0.00017 1.93772 A2 1.91009 -0.00003 -0.00003 -0.00014 -0.00017 1.90992 A3 1.93532 0.00001 0.00005 0.00002 0.00007 1.93539 A4 1.89024 0.00001 -0.00004 0.00005 0.00001 1.89025 A5 1.89919 0.00001 -0.00006 0.00020 0.00013 1.89932 A6 1.88992 0.00001 -0.00011 0.00024 0.00013 1.89006 A7 1.94971 0.00007 -0.00006 0.00055 0.00049 1.95020 A8 1.93414 -0.00002 0.00012 -0.00010 0.00002 1.93416 A9 1.85528 -0.00002 -0.00011 -0.00008 -0.00019 1.85509 A10 1.93414 -0.00002 0.00012 -0.00010 0.00002 1.93416 A11 1.85528 -0.00002 -0.00011 -0.00008 -0.00019 1.85509 A12 1.93229 0.00001 0.00003 -0.00020 -0.00016 1.93213 A13 1.93789 -0.00001 0.00018 -0.00035 -0.00017 1.93772 A14 1.93532 0.00001 0.00005 0.00002 0.00007 1.93539 A15 1.91009 -0.00003 -0.00003 -0.00014 -0.00017 1.90992 A16 1.89919 0.00001 -0.00006 0.00020 0.00013 1.89932 A17 1.89024 0.00001 -0.00004 0.00005 0.00001 1.89025 A18 1.88992 0.00001 -0.00011 0.00024 0.00013 1.89006 A19 2.26008 0.00000 0.00002 0.00003 0.00005 2.26013 A20 1.94811 0.00001 -0.00006 0.00011 0.00005 1.94817 A21 2.07499 -0.00001 0.00004 -0.00014 -0.00010 2.07489 A22 2.10661 -0.00005 0.00011 -0.00041 -0.00030 2.10632 A23 2.12729 0.00002 -0.00006 0.00019 0.00012 2.12741 A24 2.04928 0.00003 -0.00005 0.00022 0.00017 2.04945 D1 3.07800 0.00001 0.00059 0.00152 0.00211 3.08011 D2 -1.03923 0.00002 0.00079 0.00172 0.00251 -1.03672 D3 1.06142 0.00001 0.00083 0.00138 0.00220 1.06362 D4 -1.11941 0.00000 0.00064 0.00127 0.00191 -1.11751 D5 1.04654 0.00001 0.00083 0.00147 0.00231 1.04885 D6 -3.13600 0.00000 0.00087 0.00113 0.00200 -3.13400 D7 0.96436 0.00000 0.00051 0.00149 0.00201 0.96637 D8 3.13032 0.00001 0.00071 0.00169 0.00241 3.13272 D9 -1.05222 0.00000 0.00075 0.00135 0.00210 -1.05012 D10 -3.07800 -0.00001 -0.00059 -0.00152 -0.00211 -3.08011 D11 -0.96436 0.00000 -0.00051 -0.00149 -0.00201 -0.96637 D12 1.11941 0.00000 -0.00064 -0.00127 -0.00191 1.11751 D13 1.03923 -0.00002 -0.00079 -0.00172 -0.00251 1.03672 D14 -3.13032 -0.00001 -0.00071 -0.00169 -0.00241 -3.13272 D15 -1.04654 -0.00001 -0.00083 -0.00147 -0.00231 -1.04885 D16 -1.06142 -0.00001 -0.00083 -0.00138 -0.00220 -1.06362 D17 1.05222 0.00000 -0.00075 -0.00135 -0.00210 1.05012 D18 3.13600 0.00000 -0.00087 -0.00113 -0.00200 3.13400 D19 2.05418 -0.00003 -0.00005 -0.00028 -0.00033 2.05385 D20 -1.08741 -0.00003 -0.00005 -0.00028 -0.00033 -1.08774 D21 -2.05418 0.00003 0.00005 0.00028 0.00033 -2.05385 D22 1.08741 0.00003 0.00005 0.00028 0.00033 1.08774 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004354 0.001800 NO RMS Displacement 0.001233 0.001200 NO Predicted change in Energy=-2.394581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007323 -0.000017 -0.008950 2 6 0 0.023025 0.007225 1.523719 3 6 0 1.457923 -0.000017 2.063221 4 1 0 1.466177 -0.057454 3.154626 5 1 0 2.021618 -0.846806 1.660952 6 1 0 1.965933 0.926247 1.762706 7 6 0 -0.749540 1.183102 2.070005 8 6 0 -1.835943 1.198739 2.838208 9 1 0 -2.279574 2.139451 3.151902 10 1 0 -2.312740 0.284410 3.175354 11 1 0 -0.309325 2.133892 1.758726 12 35 0 -0.813371 -1.733572 2.115140 13 1 0 -1.033558 -0.057454 -0.380533 14 1 0 0.445341 0.926247 -0.387734 15 1 0 0.559838 -0.846806 -0.406317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532986 0.000000 3 C 2.537880 1.532986 0.000000 4 H 3.490374 2.178698 1.092946 0.000000 5 H 2.760838 2.177745 1.093903 1.778385 0.000000 6 H 2.808998 2.162546 1.098338 1.776193 1.776843 7 C 2.504538 1.509296 2.504538 2.761301 3.459359 8 C 3.589871 2.569699 3.589871 3.547131 4.522274 9 H 4.442007 3.535439 4.442007 4.342470 5.444347 10 H 3.941527 2.874114 3.941527 3.794405 4.728606 11 H 2.787373 2.165271 2.787373 3.146894 3.785157 12 Br 2.857741 2.019829 2.857741 3.014339 3.004963 13 H 1.092946 2.178698 3.490374 4.329668 3.758303 14 H 1.098338 2.162546 2.808998 3.815506 3.134562 15 H 1.093903 2.177745 2.760838 3.758303 2.531877 6 7 8 9 10 6 H 0.000000 7 C 2.744850 0.000000 8 C 3.960456 1.330658 0.000000 9 H 4.628828 2.103831 1.086347 0.000000 10 H 4.551325 2.114955 1.084896 1.855485 0.000000 11 H 2.575892 1.093017 2.090539 2.413058 3.072635 12 Br 3.863078 2.917721 3.188562 4.269066 2.728445 13 H 3.815506 2.761301 3.547131 4.342470 3.794405 14 H 2.633741 2.744850 3.960456 4.628828 4.551325 15 H 3.134562 3.459359 4.522274 5.444347 4.728606 11 12 13 14 15 11 H 0.000000 12 Br 3.916423 0.000000 13 H 3.146894 3.014339 0.000000 14 H 2.575892 3.863078 1.776193 0.000000 15 H 3.785157 3.004963 1.778385 1.776843 0.000000 Stoichiometry C5H9Br Framework group CS[SG(C3H3Br),X(C2H6)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272455 -0.913306 1.268940 2 6 0 -0.807241 -0.189834 0.000000 3 6 0 -1.272455 -0.913306 -1.268940 4 1 0 -0.882841 -0.423299 -2.164834 5 1 0 -0.943529 -1.956582 -1.265938 6 1 0 -2.369638 -0.897908 -1.316871 7 6 0 -1.272455 1.245976 0.000000 8 6 0 -0.556489 2.367602 0.000000 9 1 0 -1.045717 3.337553 0.000000 10 1 0 0.528335 2.355115 0.000000 11 1 0 -2.363231 1.315919 0.000000 12 35 0 1.210263 -0.286737 0.000000 13 1 0 -0.882841 -0.423299 2.164834 14 1 0 -2.369638 -0.897908 1.316871 15 1 0 -0.943529 -1.956582 1.265938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7357568 1.8732074 1.4653331 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 420.5111404484 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 123 RedAO= T EigKep= 1.04D-03 NBF= 82 41 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 82 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/402268/Gau-20295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000025 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") 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") 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) = -2767.64356155 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009321 0.000002590 -0.000007715 2 6 0.000002540 -0.000024246 -0.000001796 3 6 0.000004167 0.000002590 0.000011359 4 1 0.000000789 -0.000004661 0.000003111 5 1 0.000003088 0.000003162 0.000001910 6 1 -0.000004689 -0.000008475 -0.000001050 7 6 -0.000009470 0.000013811 0.000006696 8 6 -0.000000074 -0.000018702 0.000000053 9 1 0.000010146 0.000012138 -0.000007174 10 1 0.000006228 0.000004087 -0.000004404 11 1 -0.000002467 0.000004396 0.000001744 12 35 0.000003079 0.000023285 -0.000002177 13 1 -0.000002670 -0.000004661 -0.000001781 14 1 -0.000000573 -0.000008475 0.000004771 15 1 -0.000000772 0.000003162 -0.000003548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024246 RMS 0.000007945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022266 RMS 0.000006328 Search for a local minimum. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.37D-07 DEPred=-2.39D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 9.32D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00367 0.01548 0.03293 Eigenvalues --- 0.03293 0.03548 0.05418 0.05436 0.05638 Eigenvalues --- 0.05644 0.07666 0.07743 0.12978 0.14432 Eigenvalues --- 0.16000 0.16000 0.16000 0.16047 0.16121 Eigenvalues --- 0.16166 0.16600 0.16663 0.18379 0.19193 Eigenvalues --- 0.24957 0.28519 0.30372 0.32137 0.34620 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34820 Eigenvalues --- 0.34932 0.35038 0.35396 0.67003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-6.70738696D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97033 0.03231 -0.00823 0.00559 Iteration 1 RMS(Cart)= 0.00019035 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89692 0.00001 0.00001 0.00003 0.00004 2.89696 R2 2.06537 0.00000 0.00000 0.00001 0.00001 2.06538 R3 2.07556 -0.00001 0.00000 -0.00003 -0.00003 2.07553 R4 2.06718 0.00000 0.00000 -0.00001 0.00000 2.06718 R5 2.89692 0.00001 0.00001 0.00003 0.00004 2.89696 R6 2.85216 0.00001 0.00001 0.00006 0.00007 2.85222 R7 3.81692 -0.00002 -0.00012 -0.00007 -0.00019 3.81673 R8 2.06537 0.00000 0.00000 0.00001 0.00001 2.06538 R9 2.06718 0.00000 0.00000 -0.00001 0.00000 2.06718 R10 2.07556 -0.00001 0.00000 -0.00003 -0.00003 2.07553 R11 2.51458 -0.00002 0.00001 -0.00003 -0.00002 2.51456 R12 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R13 2.05290 0.00000 0.00000 0.00001 0.00001 2.05291 R14 2.05016 -0.00001 0.00000 -0.00002 -0.00002 2.05014 A1 1.93772 0.00000 -0.00003 0.00003 0.00000 1.93773 A2 1.90992 -0.00001 0.00001 -0.00005 -0.00005 1.90987 A3 1.93539 0.00001 0.00000 0.00005 0.00005 1.93544 A4 1.89025 0.00000 0.00002 0.00001 0.00003 1.89028 A5 1.89932 0.00000 -0.00001 0.00000 -0.00001 1.89931 A6 1.89006 0.00000 0.00001 -0.00003 -0.00002 1.89004 A7 1.95020 0.00002 -0.00002 0.00015 0.00013 1.95032 A8 1.93416 -0.00001 -0.00004 -0.00001 -0.00005 1.93411 A9 1.85509 0.00000 0.00005 -0.00005 0.00001 1.85510 A10 1.93416 -0.00001 -0.00004 -0.00001 -0.00005 1.93411 A11 1.85509 0.00000 0.00005 -0.00005 0.00001 1.85510 A12 1.93213 0.00000 0.00000 -0.00004 -0.00004 1.93209 A13 1.93772 0.00000 -0.00003 0.00003 0.00000 1.93773 A14 1.93539 0.00001 0.00000 0.00005 0.00005 1.93544 A15 1.90992 -0.00001 0.00001 -0.00005 -0.00005 1.90987 A16 1.89932 0.00000 -0.00001 0.00000 -0.00001 1.89931 A17 1.89025 0.00000 0.00002 0.00001 0.00003 1.89028 A18 1.89006 0.00000 0.00001 -0.00003 -0.00002 1.89004 A19 2.26013 -0.00001 -0.00001 -0.00002 -0.00003 2.26011 A20 1.94817 0.00001 0.00000 0.00006 0.00006 1.94823 A21 2.07489 0.00000 0.00001 -0.00004 -0.00004 2.07485 A22 2.10632 -0.00002 -0.00001 -0.00011 -0.00012 2.10620 A23 2.12741 0.00000 0.00001 0.00002 0.00003 2.12744 A24 2.04945 0.00001 0.00000 0.00009 0.00009 2.04955 D1 3.08011 0.00000 -0.00005 -0.00023 -0.00028 3.07983 D2 -1.03672 0.00000 -0.00014 -0.00014 -0.00029 -1.03701 D3 1.06362 0.00000 -0.00013 -0.00022 -0.00035 1.06326 D4 -1.11751 0.00000 -0.00004 -0.00023 -0.00027 -1.11778 D5 1.04885 0.00000 -0.00013 -0.00015 -0.00028 1.04857 D6 -3.13400 0.00000 -0.00012 -0.00023 -0.00035 -3.13435 D7 0.96637 0.00000 -0.00002 -0.00027 -0.00030 0.96607 D8 3.13272 0.00000 -0.00012 -0.00019 -0.00031 3.13242 D9 -1.05012 -0.00001 -0.00011 -0.00027 -0.00037 -1.05050 D10 -3.08011 0.00000 0.00005 0.00023 0.00028 -3.07983 D11 -0.96637 0.00000 0.00002 0.00027 0.00030 -0.96607 D12 1.11751 0.00000 0.00004 0.00023 0.00027 1.11778 D13 1.03672 0.00000 0.00014 0.00014 0.00029 1.03701 D14 -3.13272 0.00000 0.00012 0.00019 0.00031 -3.13242 D15 -1.04885 0.00000 0.00013 0.00015 0.00028 -1.04857 D16 -1.06362 0.00000 0.00013 0.00022 0.00035 -1.06326 D17 1.05012 0.00001 0.00011 0.00027 0.00037 1.05050 D18 3.13400 0.00000 0.00012 0.00023 0.00035 3.13435 D19 2.05385 -0.00001 0.00004 -0.00009 -0.00005 2.05381 D20 -1.08774 -0.00001 0.00004 -0.00009 -0.00005 -1.08779 D21 -2.05385 0.00001 -0.00004 0.00009 0.00005 -2.05381 D22 1.08774 0.00001 -0.00004 0.00009 0.00005 1.08779 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000638 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-1.140437D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.533 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5093 -DE/DX = 0.0 ! ! R7 R(2,12) 2.0198 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0929 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0983 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3307 -DE/DX = 0.0 ! ! R12 R(7,11) 1.093 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0863 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.0234 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.4301 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.8899 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.3034 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.823 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.2922 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7381 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.8192 -DE/DX = 0.0 ! ! A9 A(1,2,12) 106.2887 -DE/DX = 0.0 ! ! A10 A(3,2,7) 110.8192 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.2887 -DE/DX = 0.0 ! ! A12 A(7,2,12) 110.7026 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.0234 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.8899 -DE/DX = 0.0 ! ! A15 A(2,3,6) 109.4301 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.823 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.3034 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.2922 -DE/DX = 0.0 ! ! A19 A(2,7,8) 129.496 -DE/DX = 0.0 ! ! A20 A(2,7,11) 111.6216 -DE/DX = 0.0 ! ! A21 A(8,7,11) 118.8823 -DE/DX = 0.0 ! ! A22 A(7,8,9) 120.6831 -DE/DX = 0.0 ! ! A23 A(7,8,10) 121.8918 -DE/DX = 0.0 ! ! A24 A(9,8,10) 117.4251 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 176.4774 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -59.3997 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 60.9409 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -64.0284 -DE/DX = 0.0 ! ! D5 D(14,1,2,7) 60.0944 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) -179.565 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 55.369 -DE/DX = 0.0 ! ! D8 D(15,1,2,7) 179.4918 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -60.1676 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.4774 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -55.369 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 64.0284 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 59.3997 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -179.4918 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -60.0944 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -60.9409 -DE/DX = 0.0 ! ! D17 D(12,2,3,5) 60.1676 -DE/DX = 0.0 ! ! D18 D(12,2,3,6) 179.565 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 117.6771 -DE/DX = 0.0 ! ! D20 D(1,2,7,11) -62.3229 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) -117.6771 -DE/DX = 0.0 ! ! D22 D(3,2,7,11) 62.3229 -DE/DX = 0.0 ! ! D23 D(12,2,7,8) 0.0 -DE/DX = 0.0 ! ! D24 D(12,2,7,11) 180.0 -DE/DX = 0.0 ! ! D25 D(2,7,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(2,7,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(11,7,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(11,7,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007323 -0.000017 -0.008950 2 6 0 0.023025 0.007225 1.523719 3 6 0 1.457923 -0.000017 2.063221 4 1 0 1.466177 -0.057454 3.154626 5 1 0 2.021618 -0.846806 1.660952 6 1 0 1.965933 0.926247 1.762706 7 6 0 -0.749540 1.183102 2.070005 8 6 0 -1.835943 1.198739 2.838208 9 1 0 -2.279574 2.139451 3.151902 10 1 0 -2.312740 0.284410 3.175354 11 1 0 -0.309325 2.133892 1.758726 12 35 0 -0.813371 -1.733572 2.115140 13 1 0 -1.033558 -0.057454 -0.380533 14 1 0 0.445341 0.926247 -0.387734 15 1 0 0.559838 -0.846806 -0.406317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532986 0.000000 3 C 2.537880 1.532986 0.000000 4 H 3.490374 2.178698 1.092946 0.000000 5 H 2.760838 2.177745 1.093903 1.778385 0.000000 6 H 2.808998 2.162546 1.098338 1.776193 1.776843 7 C 2.504538 1.509296 2.504538 2.761301 3.459359 8 C 3.589871 2.569699 3.589871 3.547131 4.522274 9 H 4.442007 3.535439 4.442007 4.342470 5.444347 10 H 3.941527 2.874114 3.941527 3.794405 4.728606 11 H 2.787373 2.165271 2.787373 3.146894 3.785157 12 Br 2.857741 2.019829 2.857741 3.014339 3.004963 13 H 1.092946 2.178698 3.490374 4.329668 3.758303 14 H 1.098338 2.162546 2.808998 3.815506 3.134562 15 H 1.093903 2.177745 2.760838 3.758303 2.531877 6 7 8 9 10 6 H 0.000000 7 C 2.744850 0.000000 8 C 3.960456 1.330658 0.000000 9 H 4.628828 2.103831 1.086347 0.000000 10 H 4.551325 2.114955 1.084896 1.855485 0.000000 11 H 2.575892 1.093017 2.090539 2.413058 3.072635 12 Br 3.863078 2.917721 3.188562 4.269066 2.728445 13 H 3.815506 2.761301 3.547131 4.342470 3.794405 14 H 2.633741 2.744850 3.960456 4.628828 4.551325 15 H 3.134562 3.459359 4.522274 5.444347 4.728606 11 12 13 14 15 11 H 0.000000 12 Br 3.916423 0.000000 13 H 3.146894 3.014339 0.000000 14 H 2.575892 3.863078 1.776193 0.000000 15 H 3.785157 3.004963 1.778385 1.776843 0.000000 Stoichiometry C5H9Br Framework group CS[SG(C3H3Br),X(C2H6)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272455 -0.913306 1.268940 2 6 0 -0.807241 -0.189834 0.000000 3 6 0 -1.272455 -0.913306 -1.268940 4 1 0 -0.882841 -0.423299 -2.164834 5 1 0 -0.943529 -1.956582 -1.265938 6 1 0 -2.369638 -0.897908 -1.316871 7 6 0 -1.272455 1.245976 0.000000 8 6 0 -0.556489 2.367602 0.000000 9 1 0 -1.045717 3.337553 0.000000 10 1 0 0.528335 2.355115 0.000000 11 1 0 -2.363231 1.315919 0.000000 12 35 0 1.210263 -0.286737 0.000000 13 1 0 -0.882841 -0.423299 2.164834 14 1 0 -2.369638 -0.897908 1.316871 15 1 0 -0.943529 -1.956582 1.265938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7357568 1.8732074 1.4653331 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.88842 -61.85020 -56.37047 -56.36674 -56.36662 Alpha occ. eigenvalues -- -10.26081 -10.19959 -10.19118 -10.19117 -10.18477 Alpha occ. eigenvalues -- -8.56054 -6.51358 -6.50176 -6.50161 -2.62928 Alpha occ. eigenvalues -- -2.62603 -2.62591 -2.61648 -2.61648 -0.84547 Alpha occ. eigenvalues -- -0.75242 -0.72695 -0.70182 -0.61569 -0.53388 Alpha occ. eigenvalues -- -0.47520 -0.46215 -0.43267 -0.43229 -0.40266 Alpha occ. eigenvalues -- -0.38920 -0.36448 -0.34833 -0.33033 -0.26771 Alpha occ. eigenvalues -- -0.26602 -0.26513 Alpha virt. eigenvalues -- -0.00301 0.01285 0.08706 0.12939 0.14182 Alpha virt. eigenvalues -- 0.14450 0.15468 0.16488 0.18015 0.19501 Alpha virt. eigenvalues -- 0.19677 0.20156 0.22695 0.27687 0.30364 Alpha virt. eigenvalues -- 0.35892 0.42511 0.42970 0.45519 0.46480 Alpha virt. eigenvalues -- 0.47128 0.51406 0.51833 0.53003 0.55130 Alpha virt. eigenvalues -- 0.55303 0.57984 0.60413 0.63784 0.66229 Alpha virt. eigenvalues -- 0.68137 0.72600 0.76158 0.77833 0.79156 Alpha virt. eigenvalues -- 0.81559 0.85204 0.86388 0.88100 0.90445 Alpha virt. eigenvalues -- 0.90461 0.91152 0.91226 0.94771 0.97888 Alpha virt. eigenvalues -- 0.98566 0.99550 1.02183 1.12760 1.21601 Alpha virt. eigenvalues -- 1.32891 1.40853 1.42564 1.55888 1.58056 Alpha virt. eigenvalues -- 1.62731 1.67284 1.69940 1.77762 1.83309 Alpha virt. eigenvalues -- 1.84951 1.91556 1.95816 1.96719 1.99719 Alpha virt. eigenvalues -- 2.07656 2.11360 2.16756 2.21323 2.23320 Alpha virt. eigenvalues -- 2.24146 2.31563 2.38439 2.44051 2.53697 Alpha virt. eigenvalues -- 2.57726 2.68745 2.77156 2.91584 4.11622 Alpha virt. eigenvalues -- 4.15963 4.27992 4.36788 4.57647 8.68158 Alpha virt. eigenvalues -- 73.81452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.171090 0.360341 -0.061024 0.005383 -0.004260 -0.003340 2 C 0.360341 4.905757 0.360341 -0.029217 -0.028421 -0.029840 3 C -0.061024 0.360341 5.171090 0.370852 0.367182 0.352745 4 H 0.005383 -0.029217 0.370852 0.534327 -0.025885 -0.027791 5 H -0.004260 -0.028421 0.367182 -0.025885 0.547333 -0.028753 6 H -0.003340 -0.029840 0.352745 -0.027791 -0.028753 0.582161 7 C -0.059518 0.371008 -0.059518 -0.001199 0.005179 -0.003662 8 C -0.000068 -0.036203 -0.000068 0.001105 -0.000063 0.000021 9 H -0.000149 0.005185 -0.000149 -0.000029 0.000003 -0.000003 10 H 0.000326 -0.013827 0.000326 0.000061 -0.000005 -0.000010 11 H -0.002340 -0.053815 -0.002340 0.000040 -0.000121 0.003194 12 Br -0.061943 0.271798 -0.061943 -0.001153 -0.001136 0.005614 13 H 0.370852 -0.029217 0.005383 -0.000172 -0.000054 -0.000101 14 H 0.352745 -0.029840 -0.003340 -0.000101 -0.000056 0.002743 15 H 0.367182 -0.028421 -0.004260 -0.000054 0.003852 -0.000056 7 8 9 10 11 12 1 C -0.059518 -0.000068 -0.000149 0.000326 -0.002340 -0.061943 2 C 0.371008 -0.036203 0.005185 -0.013827 -0.053815 0.271798 3 C -0.059518 -0.000068 -0.000149 0.000326 -0.002340 -0.061943 4 H -0.001199 0.001105 -0.000029 0.000061 0.000040 -0.001153 5 H 0.005179 -0.000063 0.000003 -0.000005 -0.000121 -0.001136 6 H -0.003662 0.000021 -0.000003 -0.000010 0.003194 0.005614 7 C 4.870451 0.687017 -0.023925 -0.032085 0.357784 -0.056384 8 C 0.687017 5.006120 0.357924 0.368136 -0.041820 -0.011208 9 H -0.023925 0.357924 0.564556 -0.038818 -0.007990 0.000648 10 H -0.032085 0.368136 -0.038818 0.524395 0.005616 0.016132 11 H 0.357784 -0.041820 -0.007990 0.005616 0.599338 0.004071 12 Br -0.056384 -0.011208 0.000648 0.016132 0.004071 35.058565 13 H -0.001199 0.001105 -0.000029 0.000061 0.000040 -0.001153 14 H -0.003662 0.000021 -0.000003 -0.000010 0.003194 0.005614 15 H 0.005179 -0.000063 0.000003 -0.000005 -0.000121 -0.001136 13 14 15 1 C 0.370852 0.352745 0.367182 2 C -0.029217 -0.029840 -0.028421 3 C 0.005383 -0.003340 -0.004260 4 H -0.000172 -0.000101 -0.000054 5 H -0.000054 -0.000056 0.003852 6 H -0.000101 0.002743 -0.000056 7 C -0.001199 -0.003662 0.005179 8 C 0.001105 0.000021 -0.000063 9 H -0.000029 -0.000003 0.000003 10 H 0.000061 -0.000010 -0.000005 11 H 0.000040 0.003194 -0.000121 12 Br -0.001153 0.005614 -0.001136 13 H 0.534327 -0.027791 -0.025885 14 H -0.027791 0.582161 -0.028753 15 H -0.025885 -0.028753 0.547333 Mulliken charges: 1 1 C -0.435275 2 C 0.004371 3 C -0.435275 4 H 0.173835 5 H 0.165206 6 H 0.147077 7 C -0.055466 8 C -0.331956 9 H 0.142775 10 H 0.169706 11 H 0.135269 12 Br -0.166384 13 H 0.173835 14 H 0.147077 15 H 0.165206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050843 2 C 0.004371 3 C 0.050843 7 C 0.079803 8 C -0.019475 12 Br -0.166384 Electronic spatial extent (au): = 920.9377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1870 Y= -0.0139 Z= 0.0000 Tot= 2.1870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1667 YY= -48.3910 ZZ= -50.9886 XY= 0.7964 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0154 YY= 0.7911 ZZ= -1.8065 XY= 0.7964 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.9831 YYY= -3.9456 ZZZ= 0.0000 XYY= 10.7465 XXY= -1.7428 XXZ= 0.0000 XZZ= 12.5183 YZZ= -6.1269 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -456.0385 YYYY= -424.3786 ZZZZ= -221.1194 XXXY= 13.0017 XXXZ= 0.0000 YYYX= 11.7183 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -154.8214 XXZZ= -122.2778 YYZZ= -121.1497 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.5648 N-N= 4.205111404484D+02 E-N=-7.427746070254D+03 KE= 2.749882616421D+03 Symmetry A' KE= 2.329470024250D+03 Symmetry A" KE= 4.204125921710D+02 B after Tr= -0.037988 0.045941 0.026862 Rot= 0.999819 0.010988 0.000000 0.015539 Ang= 2.18 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 H,8,B8,7,A7,2,D6,0 H,8,B9,7,A8,2,D7,0 H,7,B10,2,A9,1,D8,0 Br,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.53298584 B2=1.53298584 B3=1.09294632 B4=1.09390345 B5=1.09833803 B6=1.50929593 B7=1.3306581 B8=1.08634719 B9=1.08489607 B10=1.09301692 B11=2.01982922 B12=1.09294632 B13=1.09833803 B14=1.09390345 A1=111.73808466 A2=111.02343383 A3=110.88988376 A4=109.4301031 A5=110.81916032 A6=129.49601367 A7=120.68310722 A8=121.89179386 A9=111.62164853 A10=106.2887454 A11=111.02343383 A12=109.4301031 A13=110.88988376 D1=-176.47738409 D2=-55.36896498 D3=64.02843784 D4=124.12286896 D5=117.6770743 D6=180. D7=0. D8=-62.3229257 D9=-115.53652541 D10=176.47738409 D11=-64.02843784 D12=55.36896498 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C5H9Br1\BESSELMAN\27-Aug-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H9Br 3-bromo-3-me thyl-1-butene\\0,1\C,-0.0239847063,0.0560309301,0.0028317368\C,0.00636 39148,0.0632722336,1.5355000324\C,1.4412612347,0.0560309301,2.07500241 87\H,1.4495151052,-0.0014062088,3.1664072491\H,2.0049560769,-0.7907586 931,1.6727335703\H,1.9492709882,0.9822941597,1.7744879346\C,-0.7662019 247,1.2391494582,2.0817865764\C,-1.8526046919,1.2547869223,2.849989340 3\H,-2.2962350595,2.1954985524,3.1636833816\H,-2.3294011126,0.34045807 63,3.1871353226\H,-0.3259866281,2.1899395088,1.7705073551\Br,-0.830032 5817,-1.6775239745,2.1269216669\H,-1.0502197583,-0.0014062088,-0.36875 16972\H,0.4286796509,0.9822941597,-0.3759529574\H,0.5431762819,-0.7907 586931,-0.3945352411\\Version=EM64L-G09RevD.01\State=1-A'\HF=-2767.643 5615\RMSD=2.884e-09\RMSF=7.945e-06\Dipole=0.3886792,0.7167765,-0.27483 77\Quadrupole=0.3396665,0.1620445,-0.501711,0.2555715,-1.1898874,-0.18 07163\PG=CS [SG(C3H3Br1),X(C2H6)]\\@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 2 minutes 56.1 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Aug 27 19:21:21 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/402268/Gau-20295.chk" -------------------------------- C5H9Br 3-bromo-3-methyl-1-butene -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.007323165,-0.0000166468,-0.0089497518 C,0,0.0230254561,0.0072246566,1.5237185439 C,0,1.4579227759,-0.0000166468,2.0632209301 H,0,1.4661766465,-0.0574537857,3.1546257606 H,0,2.0216176182,-0.8468062701,1.6609520817 H,0,1.9659325295,0.9262465828,1.762706446 C,0,-0.7495403834,1.1831018812,2.0700050879 C,0,-1.8359431507,1.1987393454,2.8382078517 H,0,-2.2795735183,2.1394509755,3.151901893 H,0,-2.3127395713,0.2844104993,3.175353834 H,0,-0.3093250869,2.1338919319,1.7587258665 Br,0,-0.8133710405,-1.7335715514,2.1151401783 H,0,-1.033558217,-0.0574537857,-0.3805331857 H,0,0.4453411922,0.9262465828,-0.3877344459 H,0,0.5598378231,-0.8468062701,-0.4063167296 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0929 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.533 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5093 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.0198 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3307 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.093 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.0234 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 109.4301 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.8899 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 108.3034 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 108.823 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 108.2922 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.7381 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 110.8192 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 106.2887 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 110.8192 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 106.2887 calculate D2E/DX2 analytically ! ! A12 A(7,2,12) 110.7026 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.0234 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 110.8899 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 109.4301 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 108.823 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 108.3034 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 108.2922 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 129.496 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 111.6216 calculate D2E/DX2 analytically ! ! A21 A(8,7,11) 118.8823 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 120.6831 calculate D2E/DX2 analytically ! ! A23 A(7,8,10) 121.8918 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 117.4251 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 176.4774 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -59.3997 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 60.9409 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) -64.0284 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,7) 60.0944 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) -179.565 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 55.369 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,7) 179.4918 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -60.1676 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -176.4774 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -55.369 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 64.0284 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 59.3997 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) -179.4918 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -60.0944 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,4) -60.9409 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,5) 60.1676 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,6) 179.565 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) 117.6771 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,11) -62.3229 calculate D2E/DX2 analytically ! ! D21 D(3,2,7,8) -117.6771 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,11) 62.3229 calculate D2E/DX2 analytically ! ! D23 D(12,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(2,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D26 D(2,7,8,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(11,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D28 D(11,7,8,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007323 -0.000017 -0.008950 2 6 0 0.023025 0.007225 1.523719 3 6 0 1.457923 -0.000017 2.063221 4 1 0 1.466177 -0.057454 3.154626 5 1 0 2.021618 -0.846806 1.660952 6 1 0 1.965933 0.926247 1.762706 7 6 0 -0.749540 1.183102 2.070005 8 6 0 -1.835943 1.198739 2.838208 9 1 0 -2.279574 2.139451 3.151902 10 1 0 -2.312740 0.284410 3.175354 11 1 0 -0.309325 2.133892 1.758726 12 35 0 -0.813371 -1.733572 2.115140 13 1 0 -1.033558 -0.057454 -0.380533 14 1 0 0.445341 0.926247 -0.387734 15 1 0 0.559838 -0.846806 -0.406317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532986 0.000000 3 C 2.537880 1.532986 0.000000 4 H 3.490374 2.178698 1.092946 0.000000 5 H 2.760838 2.177745 1.093903 1.778385 0.000000 6 H 2.808998 2.162546 1.098338 1.776193 1.776843 7 C 2.504538 1.509296 2.504538 2.761301 3.459359 8 C 3.589871 2.569699 3.589871 3.547131 4.522274 9 H 4.442007 3.535439 4.442007 4.342470 5.444347 10 H 3.941527 2.874114 3.941527 3.794405 4.728606 11 H 2.787373 2.165271 2.787373 3.146894 3.785157 12 Br 2.857741 2.019829 2.857741 3.014339 3.004963 13 H 1.092946 2.178698 3.490374 4.329668 3.758303 14 H 1.098338 2.162546 2.808998 3.815506 3.134562 15 H 1.093903 2.177745 2.760838 3.758303 2.531877 6 7 8 9 10 6 H 0.000000 7 C 2.744850 0.000000 8 C 3.960456 1.330658 0.000000 9 H 4.628828 2.103831 1.086347 0.000000 10 H 4.551325 2.114955 1.084896 1.855485 0.000000 11 H 2.575892 1.093017 2.090539 2.413058 3.072635 12 Br 3.863078 2.917721 3.188562 4.269066 2.728445 13 H 3.815506 2.761301 3.547131 4.342470 3.794405 14 H 2.633741 2.744850 3.960456 4.628828 4.551325 15 H 3.134562 3.459359 4.522274 5.444347 4.728606 11 12 13 14 15 11 H 0.000000 12 Br 3.916423 0.000000 13 H 3.146894 3.014339 0.000000 14 H 2.575892 3.863078 1.776193 0.000000 15 H 3.785157 3.004963 1.778385 1.776843 0.000000 Stoichiometry C5H9Br Framework group CS[SG(C3H3Br),X(C2H6)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272455 -0.913306 1.268940 2 6 0 -0.807241 -0.189834 0.000000 3 6 0 -1.272455 -0.913306 -1.268940 4 1 0 -0.882841 -0.423299 -2.164834 5 1 0 -0.943529 -1.956582 -1.265938 6 1 0 -2.369638 -0.897908 -1.316871 7 6 0 -1.272455 1.245976 0.000000 8 6 0 -0.556489 2.367602 0.000000 9 1 0 -1.045717 3.337553 0.000000 10 1 0 0.528335 2.355115 0.000000 11 1 0 -2.363231 1.315919 0.000000 12 35 0 1.210263 -0.286737 0.000000 13 1 0 -0.882841 -0.423299 2.164834 14 1 0 -2.369638 -0.897908 1.316871 15 1 0 -0.943529 -1.956582 1.265938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7357568 1.8732074 1.4653331 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 123 basis functions, 259 primitive gaussians, 123 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 420.5111404484 Hartrees. NAtoms= 15 NActive= 15 NUniq= 11 SFac= 1.86D+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= 123 RedAO= T EigKep= 1.04D-03 NBF= 82 41 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 82 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/402268/Gau-20295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") 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') 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) = -2767.64356155 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 123 NOA= 37 NOB= 37 NVA= 86 NVB= 86 **** Warning!!: The largest alpha MO coefficient is 0.19761809D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 8.84D-15 2.78D-09 XBig12= 7.38D+01 5.83D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.84D-15 2.78D-09 XBig12= 1.12D+01 6.48D-01. 36 vectors produced by pass 2 Test12= 8.84D-15 2.78D-09 XBig12= 1.59D-01 6.25D-02. 36 vectors produced by pass 3 Test12= 8.84D-15 2.78D-09 XBig12= 4.96D-04 3.96D-03. 36 vectors produced by pass 4 Test12= 8.84D-15 2.78D-09 XBig12= 6.96D-07 1.04D-04. 22 vectors produced by pass 5 Test12= 8.84D-15 2.78D-09 XBig12= 5.29D-10 3.35D-06. 3 vectors produced by pass 6 Test12= 8.84D-15 2.78D-09 XBig12= 4.38D-13 1.15D-07. 1 vectors produced by pass 7 Test12= 8.84D-15 2.78D-09 XBig12= 3.31D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 206 with 36 vectors. Isotropic polarizability for W= 0.000000 68.76 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.88842 -61.85020 -56.37047 -56.36674 -56.36662 Alpha occ. eigenvalues -- -10.26081 -10.19959 -10.19118 -10.19117 -10.18477 Alpha occ. eigenvalues -- -8.56054 -6.51358 -6.50176 -6.50161 -2.62928 Alpha occ. eigenvalues -- -2.62603 -2.62591 -2.61648 -2.61648 -0.84547 Alpha occ. eigenvalues -- -0.75242 -0.72695 -0.70182 -0.61569 -0.53388 Alpha occ. eigenvalues -- -0.47520 -0.46215 -0.43267 -0.43229 -0.40266 Alpha occ. eigenvalues -- -0.38920 -0.36448 -0.34833 -0.33033 -0.26771 Alpha occ. eigenvalues -- -0.26602 -0.26513 Alpha virt. eigenvalues -- -0.00301 0.01285 0.08706 0.12939 0.14182 Alpha virt. eigenvalues -- 0.14450 0.15468 0.16488 0.18015 0.19501 Alpha virt. eigenvalues -- 0.19677 0.20156 0.22695 0.27687 0.30364 Alpha virt. eigenvalues -- 0.35892 0.42511 0.42970 0.45519 0.46480 Alpha virt. eigenvalues -- 0.47128 0.51406 0.51833 0.53003 0.55130 Alpha virt. eigenvalues -- 0.55303 0.57984 0.60413 0.63784 0.66229 Alpha virt. eigenvalues -- 0.68137 0.72600 0.76158 0.77833 0.79156 Alpha virt. eigenvalues -- 0.81559 0.85204 0.86388 0.88100 0.90445 Alpha virt. eigenvalues -- 0.90461 0.91152 0.91226 0.94771 0.97888 Alpha virt. eigenvalues -- 0.98566 0.99550 1.02183 1.12760 1.21601 Alpha virt. eigenvalues -- 1.32891 1.40853 1.42564 1.55888 1.58056 Alpha virt. eigenvalues -- 1.62731 1.67284 1.69940 1.77762 1.83309 Alpha virt. eigenvalues -- 1.84951 1.91556 1.95816 1.96719 1.99719 Alpha virt. eigenvalues -- 2.07656 2.11360 2.16756 2.21323 2.23320 Alpha virt. eigenvalues -- 2.24146 2.31563 2.38439 2.44051 2.53697 Alpha virt. eigenvalues -- 2.57726 2.68745 2.77156 2.91584 4.11622 Alpha virt. eigenvalues -- 4.15963 4.27992 4.36788 4.57647 8.68158 Alpha virt. eigenvalues -- 73.81452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.171090 0.360341 -0.061024 0.005383 -0.004260 -0.003340 2 C 0.360341 4.905758 0.360341 -0.029217 -0.028421 -0.029840 3 C -0.061024 0.360341 5.171090 0.370852 0.367182 0.352745 4 H 0.005383 -0.029217 0.370852 0.534327 -0.025885 -0.027791 5 H -0.004260 -0.028421 0.367182 -0.025885 0.547333 -0.028753 6 H -0.003340 -0.029840 0.352745 -0.027791 -0.028753 0.582161 7 C -0.059518 0.371008 -0.059518 -0.001199 0.005179 -0.003662 8 C -0.000068 -0.036203 -0.000068 0.001105 -0.000063 0.000021 9 H -0.000149 0.005185 -0.000149 -0.000029 0.000003 -0.000003 10 H 0.000326 -0.013827 0.000326 0.000061 -0.000005 -0.000010 11 H -0.002340 -0.053815 -0.002340 0.000040 -0.000121 0.003194 12 Br -0.061943 0.271798 -0.061943 -0.001153 -0.001136 0.005614 13 H 0.370852 -0.029217 0.005383 -0.000172 -0.000054 -0.000101 14 H 0.352745 -0.029840 -0.003340 -0.000101 -0.000056 0.002743 15 H 0.367182 -0.028421 -0.004260 -0.000054 0.003852 -0.000056 7 8 9 10 11 12 1 C -0.059518 -0.000068 -0.000149 0.000326 -0.002340 -0.061943 2 C 0.371008 -0.036203 0.005185 -0.013827 -0.053815 0.271798 3 C -0.059518 -0.000068 -0.000149 0.000326 -0.002340 -0.061943 4 H -0.001199 0.001105 -0.000029 0.000061 0.000040 -0.001153 5 H 0.005179 -0.000063 0.000003 -0.000005 -0.000121 -0.001136 6 H -0.003662 0.000021 -0.000003 -0.000010 0.003194 0.005614 7 C 4.870451 0.687017 -0.023925 -0.032085 0.357784 -0.056384 8 C 0.687017 5.006120 0.357924 0.368136 -0.041820 -0.011208 9 H -0.023925 0.357924 0.564556 -0.038818 -0.007990 0.000648 10 H -0.032085 0.368136 -0.038818 0.524395 0.005616 0.016132 11 H 0.357784 -0.041820 -0.007990 0.005616 0.599338 0.004071 12 Br -0.056384 -0.011208 0.000648 0.016132 0.004071 35.058565 13 H -0.001199 0.001105 -0.000029 0.000061 0.000040 -0.001153 14 H -0.003662 0.000021 -0.000003 -0.000010 0.003194 0.005614 15 H 0.005179 -0.000063 0.000003 -0.000005 -0.000121 -0.001136 13 14 15 1 C 0.370852 0.352745 0.367182 2 C -0.029217 -0.029840 -0.028421 3 C 0.005383 -0.003340 -0.004260 4 H -0.000172 -0.000101 -0.000054 5 H -0.000054 -0.000056 0.003852 6 H -0.000101 0.002743 -0.000056 7 C -0.001199 -0.003662 0.005179 8 C 0.001105 0.000021 -0.000063 9 H -0.000029 -0.000003 0.000003 10 H 0.000061 -0.000010 -0.000005 11 H 0.000040 0.003194 -0.000121 12 Br -0.001153 0.005614 -0.001136 13 H 0.534327 -0.027791 -0.025885 14 H -0.027791 0.582161 -0.028753 15 H -0.025885 -0.028753 0.547333 Mulliken charges: 1 1 C -0.435275 2 C 0.004371 3 C -0.435275 4 H 0.173835 5 H 0.165206 6 H 0.147077 7 C -0.055466 8 C -0.331956 9 H 0.142775 10 H 0.169706 11 H 0.135269 12 Br -0.166384 13 H 0.173835 14 H 0.147077 15 H 0.165206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050843 2 C 0.004371 3 C 0.050843 7 C 0.079803 8 C -0.019475 12 Br -0.166384 APT charges: 1 1 C -0.009754 2 C 0.455539 3 C -0.009754 4 H 0.008011 5 H -0.006339 6 H -0.019801 7 C -0.043319 8 C -0.088945 9 H 0.025299 10 H 0.063234 11 H -0.008145 12 Br -0.347896 13 H 0.008011 14 H -0.019801 15 H -0.006339 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027884 2 C 0.455539 3 C -0.027884 7 C -0.051465 8 C -0.000411 12 Br -0.347896 Electronic spatial extent (au): = 920.9377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1870 Y= -0.0139 Z= 0.0000 Tot= 2.1870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1667 YY= -48.3910 ZZ= -50.9886 XY= 0.7964 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0154 YY= 0.7911 ZZ= -1.8065 XY= 0.7964 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.9831 YYY= -3.9456 ZZZ= 0.0000 XYY= 10.7465 XXY= -1.7428 XXZ= 0.0000 XZZ= 12.5183 YZZ= -6.1269 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -456.0385 YYYY= -424.3786 ZZZZ= -221.1193 XXXY= 13.0017 XXXZ= 0.0000 YYYX= 11.7184 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -154.8214 XXZZ= -122.2778 YYZZ= -121.1497 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.5648 N-N= 4.205111404484D+02 E-N=-7.427746069448D+03 KE= 2.749882616027D+03 Symmetry A' KE= 2.329470023885D+03 Symmetry A" KE= 4.204125921419D+02 Exact polarizability: 78.890 2.311 75.967 0.000 0.000 51.431 Approx polarizability: 126.375 8.170 108.050 0.000 0.000 72.119 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.6171 -0.0162 -0.0115 0.0044 9.1474 15.9511 Low frequencies --- 84.1887 214.8962 255.7711 Diagonal vibrational polarizability: 5.1683973 0.9019172 2.4842476 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 -- 84.1189 214.8958 255.7697 Red. masses -- 2.2988 4.6189 1.1079 Frc consts -- 0.0096 0.1257 0.0427 IR Inten -- 0.0596 0.3890 0.0725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 0.03 -0.04 -0.13 -0.02 -0.05 0.02 0.01 2 6 0.00 0.00 -0.04 -0.03 -0.09 0.00 0.00 0.00 0.01 3 6 0.01 -0.12 0.03 -0.04 -0.13 0.02 0.05 -0.02 0.01 4 1 0.00 -0.20 -0.02 -0.08 -0.15 -0.01 0.38 -0.25 0.03 5 1 0.03 -0.12 0.12 -0.02 -0.12 0.05 -0.26 -0.11 0.21 6 1 0.01 -0.15 0.03 -0.04 -0.16 0.06 0.06 0.30 -0.23 7 6 0.00 0.00 -0.15 0.13 -0.04 0.00 0.00 0.00 0.05 8 6 0.00 0.00 0.24 0.35 -0.18 0.00 0.00 0.00 0.02 9 1 0.00 0.00 0.17 0.54 -0.09 0.00 0.00 0.00 0.08 10 1 0.00 0.00 0.62 0.34 -0.38 0.00 0.00 0.00 -0.08 11 1 0.00 0.00 -0.53 0.14 0.15 0.00 0.00 0.00 0.15 12 35 0.00 0.00 -0.02 -0.07 0.10 0.00 0.00 0.00 -0.02 13 1 0.00 0.20 -0.02 -0.08 -0.15 0.01 -0.38 0.25 0.03 14 1 -0.01 0.15 0.03 -0.04 -0.16 -0.06 -0.06 -0.30 -0.23 15 1 -0.03 0.12 0.12 -0.02 -0.12 -0.05 0.26 0.11 0.21 4 5 6 A" A' A' Frequencies -- 278.6818 286.1225 297.2541 Red. masses -- 2.1279 1.1231 2.7382 Frc consts -- 0.0974 0.0542 0.1426 IR Inten -- 0.2603 0.3124 3.5679 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.05 -0.03 0.04 0.01 0.01 0.20 0.02 0.06 2 6 0.00 0.00 -0.06 0.00 0.02 0.00 0.05 0.02 0.00 3 6 -0.19 0.05 -0.03 0.04 0.01 -0.01 0.20 0.02 -0.06 4 1 -0.10 -0.08 -0.07 -0.25 0.26 -0.01 0.49 -0.07 0.02 5 1 -0.48 -0.04 -0.01 0.40 0.13 -0.19 0.09 -0.02 0.06 6 1 -0.18 0.35 0.01 0.03 -0.35 0.16 0.22 0.14 -0.34 7 6 0.00 0.00 -0.10 0.00 0.02 0.00 0.02 0.01 0.00 8 6 0.00 0.00 -0.01 0.02 0.01 0.00 0.02 0.01 0.00 9 1 0.00 0.00 -0.08 0.04 0.02 0.00 0.02 0.01 0.00 10 1 0.00 0.00 0.13 0.02 -0.01 0.00 0.02 0.01 0.00 11 1 0.00 0.00 -0.26 0.00 0.03 0.00 0.02 0.00 0.00 12 35 0.00 0.00 0.04 -0.02 -0.01 0.00 -0.10 -0.01 0.00 13 1 0.10 0.08 -0.07 -0.25 0.26 0.01 0.49 -0.07 -0.02 14 1 0.18 -0.35 0.01 0.03 -0.35 -0.16 0.22 0.14 0.34 15 1 0.48 0.04 -0.01 0.40 0.13 0.19 0.09 -0.02 -0.06 7 8 9 A" A' A' Frequencies -- 346.2870 357.8340 442.5064 Red. masses -- 1.8578 2.5509 2.8233 Frc consts -- 0.1313 0.1924 0.3257 IR Inten -- 0.0219 0.4555 7.7739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 0.07 0.02 -0.13 -0.13 -0.03 0.03 0.00 2 6 0.00 0.00 0.15 0.04 0.09 0.00 0.22 -0.11 0.00 3 6 0.06 0.12 0.07 0.02 -0.13 0.13 -0.03 0.03 0.00 4 1 0.15 0.19 0.16 -0.05 -0.34 -0.01 -0.14 0.10 -0.01 5 1 0.01 0.10 -0.01 0.07 -0.11 0.38 -0.14 -0.01 -0.19 6 1 0.06 0.18 -0.02 0.01 -0.21 0.20 -0.03 0.16 0.20 7 6 0.00 0.00 -0.08 0.07 0.13 0.00 0.25 -0.14 0.00 8 6 0.00 0.00 -0.04 -0.01 0.19 0.00 -0.05 0.05 0.00 9 1 0.00 0.00 -0.45 -0.11 0.15 0.00 -0.41 -0.13 0.00 10 1 0.00 0.00 0.39 -0.01 0.30 0.00 -0.04 0.47 0.00 11 1 0.00 0.00 -0.55 0.06 0.11 0.00 0.24 -0.26 0.00 12 35 0.00 0.00 -0.02 -0.02 -0.01 0.00 -0.04 0.01 0.00 13 1 -0.15 -0.19 0.16 -0.05 -0.34 0.01 -0.14 0.10 0.01 14 1 -0.06 -0.18 -0.02 0.01 -0.21 -0.20 -0.03 0.16 -0.20 15 1 -0.01 -0.10 -0.01 0.07 -0.11 -0.38 -0.14 -0.01 0.19 10 11 12 A' A" A' Frequencies -- 556.8734 697.4624 811.7855 Red. masses -- 3.0796 1.7795 2.3353 Frc consts -- 0.5627 0.5100 0.9067 IR Inten -- 9.1977 9.8987 13.4715 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 -0.17 0.03 0.05 -0.06 0.00 -0.07 0.11 2 6 0.20 0.11 0.00 0.00 0.00 -0.02 0.21 -0.05 0.00 3 6 0.05 0.10 0.17 -0.03 -0.05 -0.06 0.00 -0.07 -0.11 4 1 -0.09 -0.02 0.05 -0.02 -0.14 -0.11 -0.16 -0.05 -0.17 5 1 -0.05 0.06 0.22 0.02 -0.03 0.06 -0.20 -0.14 -0.29 6 1 0.04 0.19 0.39 -0.03 -0.11 -0.08 -0.01 0.13 0.15 7 6 -0.12 -0.07 0.00 0.00 0.00 0.23 -0.12 0.12 0.00 8 6 -0.02 -0.17 0.00 0.00 0.00 -0.02 -0.01 0.09 0.00 9 1 0.21 -0.06 0.00 0.00 0.00 -0.75 0.41 0.31 0.00 10 1 -0.03 -0.44 0.00 0.00 0.00 0.42 -0.01 -0.34 0.00 11 1 -0.12 -0.21 0.00 0.00 0.00 -0.29 -0.13 -0.01 0.00 12 35 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 -0.09 -0.02 -0.05 0.02 0.14 -0.11 -0.16 -0.05 0.17 14 1 0.04 0.19 -0.39 0.03 0.11 -0.08 -0.01 0.13 -0.15 15 1 -0.05 0.06 -0.22 -0.02 0.03 0.06 -0.20 -0.14 0.29 13 14 15 A' A" A" Frequencies -- 943.2489 954.9923 955.4577 Red. masses -- 2.1752 1.4695 1.3678 Frc consts -- 1.1402 0.7896 0.7357 IR Inten -- 4.5276 4.8518 25.9735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.14 -0.08 -0.07 0.02 -0.04 -0.04 0.01 2 6 0.08 0.21 0.00 0.00 0.00 -0.10 0.00 0.00 -0.05 3 6 -0.05 0.02 -0.14 0.08 0.07 0.02 0.04 0.04 0.01 4 1 -0.10 -0.34 -0.36 -0.18 -0.21 -0.25 -0.09 -0.10 -0.12 5 1 0.10 0.06 0.29 -0.05 0.03 0.27 -0.03 0.02 0.13 6 1 -0.05 -0.22 -0.10 0.06 0.08 0.39 0.03 0.04 0.19 7 6 0.05 -0.06 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 8 6 -0.01 -0.07 0.00 0.00 0.00 -0.08 0.00 0.00 0.15 9 1 -0.07 -0.10 0.00 0.00 0.00 0.29 0.00 0.00 -0.64 10 1 -0.02 -0.06 0.00 0.00 0.00 0.33 0.00 0.00 -0.62 11 1 0.04 -0.21 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.10 -0.34 0.36 0.18 0.21 -0.25 0.09 0.10 -0.12 14 1 -0.05 -0.22 0.10 -0.06 -0.08 0.39 -0.03 -0.04 0.19 15 1 0.10 0.06 -0.29 0.05 -0.03 0.27 0.03 -0.02 0.13 16 17 18 A" A" A' Frequencies -- 1019.7033 1043.2470 1054.5481 Red. masses -- 1.0867 1.2917 1.3250 Frc consts -- 0.6658 0.8283 0.8682 IR Inten -- 10.5739 3.9173 5.2271 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.07 -0.08 0.01 -0.05 0.01 -0.03 2 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.04 0.00 3 6 -0.02 0.02 0.00 -0.07 0.08 0.01 -0.05 0.01 0.03 4 1 0.05 -0.04 0.00 0.13 -0.15 -0.03 0.14 0.04 0.13 5 1 0.07 0.05 0.11 0.25 0.18 0.40 0.13 0.07 0.08 6 1 -0.02 -0.09 -0.09 -0.06 -0.28 -0.26 -0.03 -0.13 -0.21 7 6 0.00 0.00 0.07 0.00 0.00 -0.06 0.09 -0.04 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.08 0.00 9 1 0.00 0.00 0.34 0.00 0.00 -0.05 0.42 0.33 0.00 10 1 0.00 0.00 -0.49 0.00 0.00 0.14 -0.07 -0.47 0.00 11 1 0.00 0.00 -0.74 0.00 0.00 0.27 0.06 -0.45 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.04 0.00 -0.13 0.15 -0.03 0.14 0.04 -0.13 14 1 0.02 0.09 -0.09 0.06 0.28 -0.26 -0.03 -0.13 0.21 15 1 -0.07 -0.05 0.11 -0.25 -0.18 0.40 0.13 0.07 -0.08 19 20 21 A' A" A' Frequencies -- 1175.0646 1193.6832 1252.8750 Red. masses -- 1.8925 3.4026 2.3563 Frc consts -- 1.5396 2.8566 2.1792 IR Inten -- 48.2492 6.3333 15.6649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 -0.04 0.00 0.00 -0.15 0.02 -0.12 -0.02 2 6 0.19 0.05 0.00 0.00 0.00 0.41 -0.07 0.28 0.00 3 6 -0.10 -0.04 0.04 0.00 0.00 -0.15 0.02 -0.12 0.02 4 1 0.23 0.12 0.26 -0.19 -0.31 -0.41 -0.09 0.25 0.16 5 1 0.18 0.05 -0.14 -0.14 -0.05 0.10 -0.13 -0.16 -0.40 6 1 -0.07 -0.12 -0.42 -0.02 -0.14 0.13 0.02 0.26 -0.04 7 6 -0.09 0.05 0.00 0.00 0.00 -0.06 0.09 -0.03 0.00 8 6 0.05 -0.05 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 9 1 -0.18 -0.16 0.00 0.00 0.00 0.16 -0.05 -0.04 0.00 10 1 0.05 0.27 0.00 0.00 0.00 -0.10 -0.03 -0.21 0.00 11 1 -0.08 0.10 0.00 0.00 0.00 0.03 0.08 -0.29 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.23 0.12 -0.26 0.19 0.31 -0.41 -0.09 0.25 -0.16 14 1 -0.07 -0.12 0.42 0.02 0.14 0.13 0.02 0.26 0.04 15 1 0.18 0.05 0.14 0.14 0.05 0.10 -0.13 -0.16 0.40 22 23 24 A' A" A' Frequencies -- 1338.0778 1428.1370 1445.0909 Red. masses -- 1.2381 1.2227 1.2203 Frc consts -- 1.3061 1.4693 1.5015 IR Inten -- 2.4135 6.3371 5.7865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.03 0.04 -0.08 0.03 0.05 -0.07 2 6 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 3 6 -0.01 -0.01 0.00 -0.03 -0.04 -0.08 0.03 0.05 0.07 4 1 0.04 0.01 0.03 0.22 0.27 0.21 -0.19 -0.25 -0.19 5 1 0.05 0.01 -0.01 0.18 0.04 0.35 -0.22 -0.04 -0.31 6 1 -0.01 0.02 -0.01 -0.04 0.19 0.37 0.04 -0.24 -0.32 7 6 0.08 -0.02 0.00 0.00 0.00 0.00 0.02 0.04 0.00 8 6 -0.11 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.01 0.00 0.00 0.00 0.01 -0.19 -0.10 0.00 10 1 -0.12 -0.39 0.00 0.00 0.00 -0.01 -0.01 -0.22 0.00 11 1 0.15 0.88 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.01 -0.03 -0.22 -0.27 0.21 -0.19 -0.25 0.19 14 1 -0.01 0.02 0.01 0.04 -0.19 0.37 0.04 -0.24 0.32 15 1 0.05 0.01 0.01 -0.18 -0.04 0.35 -0.22 -0.04 0.31 25 26 27 A' A" A" Frequencies -- 1463.3082 1508.8597 1511.1595 Red. masses -- 1.1874 1.0481 1.0460 Frc consts -- 1.4980 1.4058 1.4074 IR Inten -- 6.5388 2.5864 0.8954 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 0.04 0.01 0.04 -0.01 0.01 2 6 0.00 0.04 0.00 0.00 0.00 0.02 0.00 0.00 0.01 3 6 0.01 0.01 0.03 0.00 -0.04 0.01 -0.04 0.01 0.01 4 1 -0.11 -0.07 -0.07 -0.32 -0.01 -0.12 0.28 -0.36 -0.06 5 1 -0.04 -0.01 -0.10 0.33 0.08 0.09 0.30 0.11 -0.34 6 1 0.02 -0.01 -0.14 0.02 0.45 -0.24 -0.03 0.13 0.22 7 6 -0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.61 0.32 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.01 0.59 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.22 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.11 -0.07 0.07 0.32 0.01 -0.12 -0.28 0.36 -0.06 14 1 0.02 -0.01 0.14 -0.02 -0.45 -0.24 0.03 -0.13 0.22 15 1 -0.04 -0.01 0.10 -0.33 -0.08 0.09 -0.30 -0.11 -0.34 28 29 30 A' A' A' Frequencies -- 1524.2193 1531.9683 1733.8084 Red. masses -- 1.0505 1.0507 4.9699 Frc consts -- 1.4379 1.4529 8.8024 IR Inten -- 2.7559 5.7634 7.0069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 -0.03 0.02 0.00 0.00 -0.01 0.00 2 6 -0.02 -0.03 0.00 -0.03 0.03 0.00 -0.02 -0.07 0.00 3 6 -0.02 -0.02 0.03 -0.03 0.02 0.00 0.00 -0.01 0.00 4 1 -0.15 -0.22 -0.16 0.39 -0.30 0.01 -0.01 0.01 0.00 5 1 0.42 0.13 -0.10 0.08 0.04 -0.36 0.03 0.00 0.02 6 1 0.00 0.43 -0.11 -0.03 -0.10 0.32 0.00 0.03 0.01 7 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.18 0.41 0.00 8 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.20 -0.34 0.00 9 1 -0.05 -0.02 0.00 0.04 0.02 0.00 0.45 -0.06 0.00 10 1 0.01 -0.05 0.00 0.00 0.04 0.00 -0.24 0.46 0.00 11 1 -0.01 -0.05 0.00 0.00 -0.02 0.00 0.18 -0.35 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.15 -0.22 0.16 0.39 -0.30 -0.01 -0.01 0.01 0.00 14 1 0.00 0.43 0.11 -0.03 -0.10 -0.32 0.00 0.03 -0.01 15 1 0.42 0.13 0.10 0.08 0.04 0.36 0.03 0.00 -0.02 31 32 33 A" A' A" Frequencies -- 3042.9313 3048.3323 3117.7330 Red. masses -- 1.0424 1.0423 1.0932 Frc consts -- 5.6868 5.7066 6.2609 IR Inten -- 10.0027 35.1033 2.6685 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 -0.03 -0.01 0.02 -0.05 0.03 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.01 -0.02 -0.03 -0.01 -0.02 0.05 -0.03 -0.02 4 1 -0.10 -0.12 0.21 -0.10 -0.12 0.21 -0.11 -0.15 0.26 5 1 -0.10 0.27 -0.01 -0.10 0.28 -0.01 -0.15 0.49 -0.01 6 1 0.59 -0.01 0.02 0.58 -0.01 0.02 -0.37 0.00 -0.02 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.10 0.12 0.21 -0.10 -0.12 -0.21 0.11 0.15 0.26 14 1 -0.59 0.01 0.02 0.58 -0.01 -0.02 0.37 0.00 -0.02 15 1 0.10 -0.27 -0.01 -0.10 0.28 0.01 0.15 -0.49 -0.01 34 35 36 A' A' A" Frequencies -- 3120.0561 3124.4621 3152.0707 Red. masses -- 1.0887 1.0895 1.1041 Frc consts -- 6.2444 6.2667 6.4632 IR Inten -- 5.2667 39.4068 9.2422 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.02 -0.04 0.02 -0.01 -0.01 -0.05 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.02 -0.02 -0.04 0.02 0.01 0.01 0.05 -0.04 4 1 -0.09 -0.13 0.23 0.07 0.10 -0.17 -0.21 -0.26 0.47 5 1 -0.11 0.36 -0.01 0.09 -0.29 0.01 0.13 -0.38 0.00 6 1 -0.26 0.00 -0.01 0.28 0.00 0.01 -0.05 0.01 -0.01 7 6 -0.05 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.04 0.08 0.00 -0.05 0.10 0.00 0.00 0.00 0.00 10 1 0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 11 1 0.64 -0.04 0.00 0.75 -0.05 0.00 0.00 0.00 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.09 -0.13 -0.23 0.07 0.10 0.17 0.21 0.26 0.47 14 1 -0.26 0.00 0.01 0.28 0.00 -0.01 0.05 -0.01 -0.01 15 1 -0.11 0.36 0.01 0.09 -0.29 -0.01 -0.13 0.38 0.00 37 38 39 A' A' A' Frequencies -- 3153.9328 3177.5418 3261.9603 Red. masses -- 1.1041 1.0633 1.1156 Frc consts -- 6.4706 6.3257 6.9939 IR Inten -- 18.4868 7.9333 7.7994 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.20 -0.25 0.46 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.14 -0.41 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 -0.03 -0.06 0.00 -0.09 0.05 0.00 9 1 0.00 -0.01 0.00 -0.35 0.68 0.00 0.28 -0.55 0.00 10 1 -0.01 0.00 0.00 0.63 -0.02 0.00 0.78 0.00 0.00 11 1 -0.02 0.00 0.00 -0.13 0.01 0.00 0.06 0.00 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.20 -0.25 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.14 -0.41 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 35 and mass 78.91834 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 147.98876 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 659.686263 963.449744 1231.625202 X 0.932315 0.361647 0.000000 Y -0.361647 0.932315 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13130 0.08990 0.07032 Rotational constants (GHZ): 2.73576 1.87321 1.46533 Zero-point vibrational energy 334392.5 (Joules/Mol) 79.92173 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 121.03 309.19 368.00 400.96 411.67 (Kelvin) 427.68 498.23 514.84 636.67 801.22 1003.49 1167.98 1357.12 1374.02 1374.69 1467.12 1501.00 1517.26 1690.65 1717.44 1802.61 1925.19 2054.77 2079.16 2105.37 2170.91 2174.22 2193.01 2204.16 2494.56 4378.09 4385.86 4485.72 4489.06 4495.40 4535.12 4537.80 4571.77 4693.23 Zero-point correction= 0.127363 (Hartree/Particle) Thermal correction to Energy= 0.134975 Thermal correction to Enthalpy= 0.135919 Thermal correction to Gibbs Free Energy= 0.095066 Sum of electronic and zero-point Energies= -2767.516198 Sum of electronic and thermal Energies= -2767.508587 Sum of electronic and thermal Enthalpies= -2767.507643 Sum of electronic and thermal Free Energies= -2767.548495 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.698 27.325 85.981 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.886 Rotational 0.889 2.981 28.150 Vibrational 82.920 21.363 16.945 Vibration 1 0.601 1.960 3.792 Vibration 2 0.645 1.818 2.002 Vibration 3 0.666 1.753 1.690 Vibration 4 0.679 1.713 1.542 Vibration 5 0.684 1.699 1.497 Vibration 6 0.691 1.679 1.432 Vibration 7 0.724 1.583 1.183 Vibration 8 0.733 1.559 1.132 Vibration 9 0.802 1.377 0.819 Vibration 10 0.912 1.125 0.530 Q Log10(Q) Ln(Q) Total Bot 0.187308D-43 -43.727445 -100.686162 Total V=0 0.716998D+15 14.855518 34.206094 Vib (Bot) 0.835773D-57 -57.077912 -131.426749 Vib (Bot) 1 0.244664D+01 0.388570 0.894717 Vib (Bot) 2 0.922413D+00 -0.035075 -0.080762 Vib (Bot) 3 0.760970D+00 -0.118632 -0.273161 Vib (Bot) 4 0.690376D+00 -0.160914 -0.370519 Vib (Bot) 5 0.669767D+00 -0.174076 -0.400825 Vib (Bot) 6 0.640764D+00 -0.193302 -0.445094 Vib (Bot) 7 0.534073D+00 -0.272399 -0.627223 Vib (Bot) 8 0.512960D+00 -0.289917 -0.667558 Vib (Bot) 9 0.389883D+00 -0.409066 -0.941908 Vib (Bot) 10 0.279948D+00 -0.552923 -1.273153 Vib (V=0) 0.319927D+02 1.505051 3.465507 Vib (V=0) 1 0.299721D+01 0.476717 1.097682 Vib (V=0) 2 0.154921D+01 0.190111 0.437746 Vib (V=0) 3 0.141054D+01 0.149384 0.343970 Vib (V=0) 4 0.135242D+01 0.131111 0.301895 Vib (V=0) 5 0.133582D+01 0.125747 0.289542 Vib (V=0) 6 0.131276D+01 0.118185 0.272131 Vib (V=0) 7 0.123160D+01 0.090469 0.208312 Vib (V=0) 8 0.121633D+01 0.085051 0.195838 Vib (V=0) 9 0.113404D+01 0.054629 0.125788 Vib (V=0) 10 0.107304D+01 0.030614 0.070492 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.707617D+08 7.849798 18.074829 Rotational 0.316715D+06 5.500669 12.665758 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009322 0.000002598 -0.000007741 2 6 0.000002509 -0.000024232 -0.000001774 3 6 0.000004191 0.000002598 0.000011369 4 1 0.000000785 -0.000004662 0.000003110 5 1 0.000003089 0.000003154 0.000001905 6 1 -0.000004691 -0.000008477 -0.000001052 7 6 -0.000009502 0.000013819 0.000006719 8 6 -0.000000038 -0.000018715 0.000000027 9 1 0.000010143 0.000012140 -0.000007172 10 1 0.000006228 0.000004093 -0.000004404 11 1 -0.000002463 0.000004392 0.000001742 12 35 0.000003080 0.000023276 -0.000002178 13 1 -0.000002671 -0.000004662 -0.000001777 14 1 -0.000000571 -0.000008477 0.000004774 15 1 -0.000000767 0.000003154 -0.000003547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024232 RMS 0.000007947 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022260 RMS 0.000006329 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 --- 0.00191 0.00325 0.00392 0.01789 0.03359 Eigenvalues --- 0.03870 0.04092 0.04605 0.04693 0.04776 Eigenvalues --- 0.04871 0.07237 0.07278 0.10595 0.11393 Eigenvalues --- 0.12614 0.12907 0.13465 0.13527 0.13695 Eigenvalues --- 0.14345 0.14974 0.16637 0.17094 0.18442 Eigenvalues --- 0.22328 0.28071 0.29622 0.33375 0.33511 Eigenvalues --- 0.33979 0.34355 0.34558 0.34739 0.35042 Eigenvalues --- 0.35121 0.36455 0.37535 0.65030 Angle between quadratic step and forces= 69.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016813 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.06D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89692 0.00001 0.00000 0.00003 0.00003 2.89695 R2 2.06537 0.00000 0.00000 0.00001 0.00001 2.06537 R3 2.07556 -0.00001 0.00000 -0.00002 -0.00002 2.07553 R4 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 R5 2.89692 0.00001 0.00000 0.00003 0.00003 2.89695 R6 2.85216 0.00001 0.00000 0.00005 0.00005 2.85221 R7 3.81692 -0.00002 0.00000 -0.00018 -0.00018 3.81674 R8 2.06537 0.00000 0.00000 0.00001 0.00001 2.06537 R9 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 R10 2.07556 -0.00001 0.00000 -0.00002 -0.00002 2.07553 R11 2.51458 -0.00002 0.00000 -0.00002 -0.00002 2.51456 R12 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R13 2.05290 0.00000 0.00000 0.00001 0.00001 2.05291 R14 2.05016 -0.00001 0.00000 -0.00002 -0.00002 2.05014 A1 1.93772 0.00000 0.00000 -0.00001 -0.00001 1.93772 A2 1.90992 -0.00001 0.00000 -0.00003 -0.00003 1.90989 A3 1.93539 0.00001 0.00000 0.00005 0.00005 1.93544 A4 1.89025 0.00000 0.00000 0.00003 0.00003 1.89028 A5 1.89932 0.00000 0.00000 -0.00001 -0.00001 1.89931 A6 1.89006 0.00000 0.00000 -0.00003 -0.00003 1.89002 A7 1.95020 0.00002 0.00000 0.00011 0.00011 1.95030 A8 1.93416 -0.00001 0.00000 -0.00006 -0.00006 1.93410 A9 1.85509 0.00000 0.00000 0.00003 0.00003 1.85512 A10 1.93416 -0.00001 0.00000 -0.00006 -0.00006 1.93410 A11 1.85509 0.00000 0.00000 0.00003 0.00003 1.85512 A12 1.93213 0.00000 0.00000 -0.00003 -0.00003 1.93209 A13 1.93772 0.00000 0.00000 -0.00001 -0.00001 1.93772 A14 1.93539 0.00001 0.00000 0.00005 0.00005 1.93544 A15 1.90992 -0.00001 0.00000 -0.00003 -0.00003 1.90989 A16 1.89932 0.00000 0.00000 -0.00001 -0.00001 1.89931 A17 1.89025 0.00000 0.00000 0.00003 0.00003 1.89028 A18 1.89006 0.00000 0.00000 -0.00003 -0.00003 1.89002 A19 2.26013 -0.00001 0.00000 -0.00003 -0.00003 2.26010 A20 1.94817 0.00001 0.00000 0.00006 0.00006 1.94823 A21 2.07489 0.00000 0.00000 -0.00003 -0.00003 2.07485 A22 2.10632 -0.00002 0.00000 -0.00013 -0.00013 2.10618 A23 2.12741 0.00000 0.00000 0.00002 0.00002 2.12743 A24 2.04945 0.00001 0.00000 0.00011 0.00011 2.04957 D1 3.08011 0.00000 0.00000 -0.00022 -0.00022 3.07989 D2 -1.03672 0.00000 0.00000 -0.00027 -0.00027 -1.03699 D3 1.06362 0.00000 0.00000 -0.00032 -0.00032 1.06330 D4 -1.11751 0.00000 0.00000 -0.00020 -0.00020 -1.11771 D5 1.04885 0.00000 0.00000 -0.00025 -0.00025 1.04860 D6 -3.13400 0.00000 0.00000 -0.00030 -0.00030 -3.13430 D7 0.96637 0.00000 0.00000 -0.00023 -0.00023 0.96614 D8 3.13272 0.00000 0.00000 -0.00028 -0.00028 3.13244 D9 -1.05012 -0.00001 0.00000 -0.00033 -0.00033 -1.05046 D10 -3.08011 0.00000 0.00000 0.00022 0.00022 -3.07989 D11 -0.96637 0.00000 0.00000 0.00023 0.00023 -0.96614 D12 1.11751 0.00000 0.00000 0.00020 0.00020 1.11771 D13 1.03672 0.00000 0.00000 0.00027 0.00027 1.03699 D14 -3.13272 0.00000 0.00000 0.00028 0.00028 -3.13244 D15 -1.04885 0.00000 0.00000 0.00025 0.00025 -1.04860 D16 -1.06362 0.00000 0.00000 0.00032 0.00032 -1.06330 D17 1.05012 0.00001 0.00000 0.00033 0.00033 1.05046 D18 3.13400 0.00000 0.00000 0.00030 0.00030 3.13430 D19 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05383 D20 -1.08774 -0.00001 0.00000 -0.00002 -0.00002 -1.08776 D21 -2.05385 0.00001 0.00000 0.00002 0.00002 -2.05383 D22 1.08774 0.00001 0.00000 0.00002 0.00002 1.08776 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000547 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.086647D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.533 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5093 -DE/DX = 0.0 ! ! R7 R(2,12) 2.0198 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0929 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0983 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3307 -DE/DX = 0.0 ! ! R12 R(7,11) 1.093 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0863 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.0234 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.4301 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.8899 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.3034 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.823 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.2922 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7381 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.8192 -DE/DX = 0.0 ! ! A9 A(1,2,12) 106.2887 -DE/DX = 0.0 ! ! A10 A(3,2,7) 110.8192 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.2887 -DE/DX = 0.0 ! ! A12 A(7,2,12) 110.7026 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.0234 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.8899 -DE/DX = 0.0 ! ! A15 A(2,3,6) 109.4301 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.823 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.3034 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.2922 -DE/DX = 0.0 ! ! A19 A(2,7,8) 129.496 -DE/DX = 0.0 ! ! A20 A(2,7,11) 111.6216 -DE/DX = 0.0 ! ! A21 A(8,7,11) 118.8823 -DE/DX = 0.0 ! ! A22 A(7,8,9) 120.6831 -DE/DX = 0.0 ! ! A23 A(7,8,10) 121.8918 -DE/DX = 0.0 ! ! A24 A(9,8,10) 117.4251 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 176.4774 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -59.3997 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 60.9409 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -64.0284 -DE/DX = 0.0 ! ! D5 D(14,1,2,7) 60.0944 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) -179.565 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 55.369 -DE/DX = 0.0 ! ! D8 D(15,1,2,7) 179.4918 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -60.1676 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.4774 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -55.369 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 64.0284 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 59.3997 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -179.4918 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -60.0944 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -60.9409 -DE/DX = 0.0 ! ! D17 D(12,2,3,5) 60.1676 -DE/DX = 0.0 ! ! D18 D(12,2,3,6) 179.565 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 117.6771 -DE/DX = 0.0 ! ! D20 D(1,2,7,11) -62.3229 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) -117.6771 -DE/DX = 0.0 ! ! D22 D(3,2,7,11) 62.3229 -DE/DX = 0.0 ! ! D23 D(12,2,7,8) 0.0 -DE/DX = 0.0 ! ! D24 D(12,2,7,11) 180.0 -DE/DX = 0.0 ! ! D25 D(2,7,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(2,7,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(11,7,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(11,7,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C5H9Br1\BESSELMAN\27-Aug-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C5H9Br 3-bromo-3-methyl-1-butene\\0,1\C,-0.007323165,-0.000016646 8,-0.0089497518\C,0.0230254561,0.0072246566,1.5237185439\C,1.457922775 9,-0.0000166468,2.0632209301\H,1.4661766465,-0.0574537857,3.1546257606 \H,2.0216176182,-0.8468062701,1.6609520817\H,1.9659325295,0.9262465828 ,1.762706446\C,-0.7495403834,1.1831018812,2.0700050879\C,-1.8359431507 ,1.1987393454,2.8382078517\H,-2.2795735183,2.1394509755,3.151901893\H, -2.3127395713,0.2844104993,3.175353834\H,-0.3093250869,2.1338919319,1. 7587258665\Br,-0.8133710405,-1.7335715514,2.1151401783\H,-1.033558217, -0.0574537857,-0.3805331857\H,0.4453411922,0.9262465828,-0.3877344459\ 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Aug 27 19:23:57 2019.