Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124622/Gau-20113.inp" -scrdir="/scratch/webmo-13362/124622/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20114. 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 26-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) 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=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; ----------------- 8. 2-bromopropane ----------------- 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 Br 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.51506 B2 1.51506 B3 1.09022 B4 1.0944 B5 1.09196 B6 1.9692 B7 1.09003 B8 1.09022 B9 1.09196 B10 1.0944 A1 112.98829 A2 111.57799 A3 109.14034 A4 110.54437 A5 109.3132 A6 110.52247 A7 111.57799 A8 110.54437 A9 109.14034 D1 179.86425 D2 -60.1776 D3 58.98008 D4 121.96223 D5 -124.43201 D6 -179.86425 D7 -58.98008 D8 60.1776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,9) 1.0902 estimate D2E/DX2 ! ! R3 R(1,10) 1.092 estimate D2E/DX2 ! ! R4 R(1,11) 1.0944 estimate D2E/DX2 ! ! R5 R(2,3) 1.5151 estimate D2E/DX2 ! ! R6 R(2,7) 1.9692 estimate D2E/DX2 ! ! R7 R(2,8) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.0902 estimate D2E/DX2 ! ! R9 R(3,5) 1.0944 estimate D2E/DX2 ! ! R10 R(3,6) 1.092 estimate D2E/DX2 ! ! A1 A(2,1,9) 111.578 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.5444 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.1403 estimate D2E/DX2 ! ! A4 A(9,1,10) 108.5367 estimate D2E/DX2 ! ! A5 A(9,1,11) 108.5489 estimate D2E/DX2 ! ! A6 A(10,1,11) 108.4177 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.9883 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.3132 estimate D2E/DX2 ! ! A9 A(1,2,8) 110.5225 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.3132 estimate D2E/DX2 ! ! A11 A(3,2,8) 110.5225 estimate D2E/DX2 ! ! A12 A(7,2,8) 103.7671 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.578 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.1403 estimate D2E/DX2 ! ! A15 A(2,3,6) 110.5444 estimate D2E/DX2 ! ! A16 A(4,3,5) 108.5489 estimate D2E/DX2 ! ! A17 A(4,3,6) 108.5367 estimate D2E/DX2 ! ! A18 A(5,3,6) 108.4177 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -179.8643 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -57.902 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 55.7037 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -58.9801 estimate D2E/DX2 ! ! D5 D(10,1,2,7) 62.9821 estimate D2E/DX2 ! ! D6 D(10,1,2,8) 176.5879 estimate D2E/DX2 ! ! D7 D(11,1,2,3) 60.1776 estimate D2E/DX2 ! ! D8 D(11,1,2,7) -177.8602 estimate D2E/DX2 ! ! D9 D(11,1,2,8) -64.2544 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 179.8643 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -60.1776 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 58.9801 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 57.902 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 177.8602 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -62.9821 estimate D2E/DX2 ! ! D16 D(8,2,3,4) -55.7037 estimate D2E/DX2 ! ! D17 D(8,2,3,5) 64.2544 estimate D2E/DX2 ! ! D18 D(8,2,3,6) -176.5879 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 56 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 1.515064 3 6 0 1.394745 0.000000 2.106762 4 1 0 1.367913 0.002402 3.196653 5 1 0 1.925888 -0.896979 1.773564 6 1 0 1.953309 0.876282 1.771329 7 35 0 -0.983754 1.576648 2.166342 8 1 0 -0.577216 -0.841993 1.897200 9 1 0 -1.013816 0.002402 -0.400949 10 1 0 0.526938 0.876282 -0.383205 11 1 0 0.514171 -0.896979 -0.358834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515064 0.000000 3 C 2.526610 1.515064 0.000000 4 H 3.477037 2.167703 1.090224 0.000000 5 H 2.767516 2.140196 1.094397 1.773528 0.000000 6 H 2.778649 2.156144 1.091961 1.771413 1.773474 7 Br 2.854230 1.969201 2.854230 3.011666 3.839156 8 H 2.154413 1.090027 2.154413 2.486988 2.506758 9 H 1.090224 2.167703 3.477037 4.314554 3.765535 10 H 1.091961 2.156144 2.778649 3.779721 3.123006 11 H 1.094397 2.140196 2.767516 3.765535 2.557356 6 7 8 9 10 6 H 0.000000 7 Br 3.045142 0.000000 8 H 3.061351 2.467293 0.000000 9 H 3.779721 3.011666 2.486988 0.000000 10 H 2.583902 3.045142 3.061351 1.771413 0.000000 11 H 3.123006 3.839156 2.506758 1.773528 1.773474 11 11 H 0.000000 Stoichiometry C3H7Br Framework group CS[SG(CHBr),X(C2H6)] Deg. of freedom 15 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 0.905068 -1.263410 1.263305 2 6 0 0.905068 -0.427061 0.000000 3 6 0 0.905068 -1.263410 -1.263305 4 1 0 0.902666 -0.639393 -2.157277 5 1 0 1.802047 -1.890225 -1.278678 6 1 0 0.028786 -1.914324 -1.291951 7 35 0 -0.671580 0.752742 0.000000 8 1 0 1.747061 0.265186 0.000000 9 1 0 0.902666 -0.639393 2.157277 10 1 0 0.028786 -1.914324 1.291951 11 1 0 1.802047 -1.890225 1.278678 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1131958 2.9091916 2.2959958 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 114 symmetry adapted cartesian basis functions of A' symmetry. There are 72 symmetry adapted cartesian basis functions of A" symmetry. There are 106 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 176 basis functions, 282 primitive gaussians, 186 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 251.5775021416 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 176 RedAO= T EigKep= 1.07D-04 NBF= 106 70 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 106 70 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 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') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=182269110. 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(RM062X) = -2692.67940811 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0012 ********************************************************************** 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") Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -485.30487 -63.29822 -57.12497 -57.12255 -57.12253 Alpha occ. eigenvalues -- -10.60473 -10.54178 -10.54177 -8.99311 -6.82032 Alpha occ. eigenvalues -- -6.81098 -6.81094 -2.85145 -2.84820 -2.84815 Alpha occ. eigenvalues -- -2.83988 -2.83987 -0.93633 -0.82583 -0.79707 Alpha occ. eigenvalues -- -0.66897 -0.54911 -0.52310 -0.49619 -0.46774 Alpha occ. eigenvalues -- -0.43080 -0.42808 -0.39738 -0.33234 -0.33200 Alpha virt. eigenvalues -- 0.00959 0.02150 0.03349 0.03670 0.04037 Alpha virt. eigenvalues -- 0.06421 0.06650 0.07347 0.07366 0.09168 Alpha virt. eigenvalues -- 0.10301 0.10490 0.11999 0.12355 0.12921 Alpha virt. eigenvalues -- 0.13087 0.17169 0.18426 0.21108 0.22296 Alpha virt. eigenvalues -- 0.24493 0.24836 0.25778 0.26158 0.29634 Alpha virt. eigenvalues -- 0.30955 0.36724 0.37234 0.38662 0.41325 Alpha virt. eigenvalues -- 0.41786 0.42321 0.44556 0.45168 0.46802 Alpha virt. eigenvalues -- 0.49054 0.50057 0.52461 0.54192 0.58203 Alpha virt. eigenvalues -- 0.60174 0.61742 0.62393 0.63854 0.64573 Alpha virt. eigenvalues -- 0.66425 0.67189 0.69018 0.75727 0.76652 Alpha virt. eigenvalues -- 0.80607 0.81128 0.84280 0.90929 0.92224 Alpha virt. eigenvalues -- 0.96332 0.96465 1.04777 1.07898 1.10182 Alpha virt. eigenvalues -- 1.15682 1.16068 1.21842 1.22281 1.26113 Alpha virt. eigenvalues -- 1.31960 1.32975 1.35450 1.38833 1.49836 Alpha virt. eigenvalues -- 1.50954 1.73986 1.74731 1.76254 1.85194 Alpha virt. eigenvalues -- 1.86831 1.87049 1.91006 1.93457 1.95305 Alpha virt. eigenvalues -- 1.97168 2.00032 2.05122 2.09437 2.13037 Alpha virt. eigenvalues -- 2.15324 2.19610 2.24025 2.26035 2.29760 Alpha virt. eigenvalues -- 2.30482 2.31592 2.34629 2.39284 2.40356 Alpha virt. eigenvalues -- 2.42422 2.43493 2.49099 2.66310 2.68056 Alpha virt. eigenvalues -- 2.70878 2.72389 2.79682 2.83986 2.88461 Alpha virt. eigenvalues -- 3.06726 3.08174 3.20890 3.24619 3.28010 Alpha virt. eigenvalues -- 3.32983 3.36775 3.40198 3.41494 3.46258 Alpha virt. eigenvalues -- 3.46673 3.54056 3.55323 3.56468 3.58061 Alpha virt. eigenvalues -- 3.60267 3.62084 3.91522 4.20329 4.22681 Alpha virt. eigenvalues -- 4.25679 4.25858 4.39054 4.51895 6.37530 Alpha virt. eigenvalues -- 6.38246 6.45846 6.48868 6.52060 7.02843 Alpha virt. eigenvalues -- 7.67297 7.68988 7.83665 23.86625 24.04316 Alpha virt. eigenvalues -- 24.07866 48.48896 290.82990 290.84647 291.03545 Alpha virt. eigenvalues -- 1021.07582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246158 0.235941 -0.072021 0.024019 -0.021728 -0.015067 2 C 0.235941 5.069932 0.235941 -0.041461 -0.013188 -0.021663 3 C -0.072021 0.235941 5.246158 0.406585 0.395517 0.419043 4 H 0.024019 -0.041461 0.406585 0.500209 -0.022222 -0.024202 5 H -0.021728 -0.013188 0.395517 -0.022222 0.527657 -0.031586 6 H -0.015067 -0.021663 0.419043 -0.024202 -0.031586 0.503879 7 Br -0.087654 0.287703 -0.087654 -0.006393 0.011222 -0.007313 8 H -0.058330 0.470414 -0.058330 -0.006586 -0.006089 0.006342 9 H 0.406585 -0.041461 0.024019 -0.000232 -0.000030 -0.000203 10 H 0.419043 -0.021663 -0.015067 -0.000203 -0.000446 0.003446 11 H 0.395517 -0.013188 -0.021728 -0.000030 0.002236 -0.000446 7 8 9 10 11 1 C -0.087654 -0.058330 0.406585 0.419043 0.395517 2 C 0.287703 0.470414 -0.041461 -0.021663 -0.013188 3 C -0.087654 -0.058330 0.024019 -0.015067 -0.021728 4 H -0.006393 -0.006586 -0.000232 -0.000203 -0.000030 5 H 0.011222 -0.006089 -0.000030 -0.000446 0.002236 6 H -0.007313 0.006342 -0.000203 0.003446 -0.000446 7 Br 35.023156 -0.053427 -0.006393 -0.007313 0.011222 8 H -0.053427 0.536836 -0.006586 0.006342 -0.006089 9 H -0.006393 -0.006586 0.500209 -0.024202 -0.022222 10 H -0.007313 0.006342 -0.024202 0.503879 -0.031586 11 H 0.011222 -0.006089 -0.022222 -0.031586 0.527657 Mulliken charges: 1 1 C -0.472463 2 C -0.147305 3 C -0.472463 4 H 0.170517 5 H 0.158658 6 H 0.167770 7 Br -0.077156 8 H 0.175500 9 H 0.170517 10 H 0.167770 11 H 0.158658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024481 2 C 0.028195 3 C 0.024481 7 Br -0.077156 Electronic spatial extent (au): = 558.0987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8316 Y= -1.5326 Z= 0.0000 Tot= 2.3882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7386 YY= -38.9676 ZZ= -38.8786 XY= -0.6863 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7897 YY= -0.4393 ZZ= -0.3503 XY= -0.6863 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.8290 YYY= 20.9975 ZZZ= 0.0000 XYY= -7.0296 XXY= 7.8429 XXZ= 0.0000 XZZ= -5.1812 YZZ= 7.0625 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -213.9915 YYYY= -285.8387 ZZZZ= -214.5405 XXXY= 79.9617 XXXZ= 0.0000 YYYX= 84.2458 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.2306 XXZZ= -74.4492 YYZZ= -85.8876 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 29.9899 N-N= 2.515775021416D+02 E-N=-6.931635843429D+03 KE= 2.689336384886D+03 Symmetry A' KE= 2.270690039801D+03 Symmetry A" KE= 4.186463450856D+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 -0.000555377 0.000585888 -0.000855100 2 6 0.001460455 -0.004244844 -0.000966869 3 6 0.000570293 0.000585888 0.000845225 4 1 -0.000143336 0.000010344 -0.000843079 5 1 -0.000493098 0.000497784 0.000014306 6 1 -0.000395349 -0.000518020 0.000048574 7 35 -0.000806522 0.001483869 0.000533944 8 1 0.000047650 0.001608979 -0.000031546 9 1 0.000720146 0.000010344 0.000461212 10 1 -0.000199117 -0.000518020 0.000344982 11 1 -0.000205746 0.000497784 0.000448351 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244844 RMS 0.000998195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001750745 RMS 0.000457000 Search for a local minimum. Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00567 0.00567 0.04212 0.05174 0.05640 Eigenvalues --- 0.05640 0.05881 0.05881 0.09716 0.15248 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16990 0.23123 0.30847 0.30847 Eigenvalues --- 0.34309 0.34309 0.34587 0.34587 0.34787 Eigenvalues --- 0.34787 0.34810 RFO step: Lambda=-6.32164074D-05 EMin= 5.66678512D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00251829 RMS(Int)= 0.00001652 Iteration 2 RMS(Cart)= 0.00001657 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000888 ClnCor: largest displacement from symmetrization is 5.19D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86306 -0.00039 0.00000 -0.00128 -0.00128 2.86178 R2 2.06023 -0.00084 0.00000 -0.00242 -0.00242 2.05781 R3 2.06351 -0.00062 0.00000 -0.00180 -0.00180 2.06170 R4 2.06811 -0.00066 0.00000 -0.00192 -0.00192 2.06619 R5 2.86306 -0.00039 0.00000 -0.00128 -0.00128 2.86178 R6 3.72125 0.00175 0.00000 0.01148 0.01148 3.73273 R7 2.05985 -0.00127 0.00000 -0.00364 -0.00364 2.05622 R8 2.06023 -0.00084 0.00000 -0.00242 -0.00242 2.05781 R9 2.06811 -0.00066 0.00000 -0.00192 -0.00192 2.06619 R10 2.06351 -0.00062 0.00000 -0.00180 -0.00180 2.06170 A1 1.94740 -0.00012 0.00000 -0.00049 -0.00049 1.94692 A2 1.92936 -0.00014 0.00000 -0.00101 -0.00101 1.92836 A3 1.90486 -0.00027 0.00000 -0.00187 -0.00187 1.90299 A4 1.89432 0.00018 0.00000 0.00143 0.00143 1.89575 A5 1.89454 0.00023 0.00000 0.00167 0.00167 1.89621 A6 1.89225 0.00015 0.00000 0.00035 0.00035 1.89259 A7 1.97202 0.00024 0.00000 0.00174 0.00171 1.97373 A8 1.90788 -0.00022 0.00000 -0.00396 -0.00396 1.90392 A9 1.92898 0.00017 0.00000 0.00537 0.00534 1.93432 A10 1.90788 -0.00022 0.00000 -0.00396 -0.00396 1.90392 A11 1.92898 0.00017 0.00000 0.00537 0.00534 1.93432 A12 1.81108 -0.00019 0.00000 -0.00540 -0.00538 1.80570 A13 1.94740 -0.00012 0.00000 -0.00049 -0.00049 1.94692 A14 1.90486 -0.00027 0.00000 -0.00187 -0.00187 1.90299 A15 1.92936 -0.00014 0.00000 -0.00101 -0.00101 1.92836 A16 1.89454 0.00023 0.00000 0.00167 0.00167 1.89621 A17 1.89432 0.00018 0.00000 0.00143 0.00143 1.89575 A18 1.89225 0.00015 0.00000 0.00035 0.00035 1.89259 D1 -3.13922 0.00026 0.00000 0.00443 0.00444 -3.13478 D2 -1.01058 -0.00002 0.00000 -0.00230 -0.00230 -1.01288 D3 0.97221 -0.00028 0.00000 -0.00807 -0.00808 0.96414 D4 -1.02940 0.00030 0.00000 0.00523 0.00524 -1.02416 D5 1.09925 0.00002 0.00000 -0.00150 -0.00150 1.09774 D6 3.08204 -0.00023 0.00000 -0.00727 -0.00728 3.07476 D7 1.05030 0.00022 0.00000 0.00389 0.00389 1.05419 D8 -3.10425 -0.00006 0.00000 -0.00285 -0.00285 -3.10709 D9 -1.12145 -0.00031 0.00000 -0.00862 -0.00862 -1.13007 D10 3.13922 -0.00026 0.00000 -0.00443 -0.00444 3.13478 D11 -1.05030 -0.00022 0.00000 -0.00389 -0.00389 -1.05419 D12 1.02940 -0.00030 0.00000 -0.00523 -0.00524 1.02416 D13 1.01058 0.00002 0.00000 0.00230 0.00230 1.01288 D14 3.10425 0.00006 0.00000 0.00285 0.00285 3.10709 D15 -1.09925 -0.00002 0.00000 0.00150 0.00150 -1.09774 D16 -0.97221 0.00028 0.00000 0.00807 0.00808 -0.96414 D17 1.12145 0.00031 0.00000 0.00862 0.00862 1.13007 D18 -3.08204 0.00023 0.00000 0.00727 0.00728 -3.07476 Item Value Threshold Converged? Maximum Force 0.001751 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.009863 0.001800 NO RMS Displacement 0.002522 0.001200 NO Predicted change in Energy=-3.171606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000279 -0.000542 -0.000366 2 6 0 0.001586 -0.005219 1.514014 3 6 0 1.395191 -0.000542 2.106648 4 1 0 1.366913 0.002855 3.195222 5 1 0 1.927300 -0.895761 1.773592 6 1 0 1.950390 0.876183 1.769892 7 35 0 -0.982730 1.578506 2.165663 8 1 0 -0.579679 -0.840692 1.898830 9 1 0 -1.012889 0.002855 -0.399469 10 1 0 0.527120 0.876183 -0.379956 11 1 0 0.514696 -0.895761 -0.360145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514388 0.000000 3 C 2.526913 1.514388 0.000000 4 H 3.475555 2.165789 1.088946 0.000000 5 H 2.767988 2.137479 1.093382 1.772730 0.000000 6 H 2.775859 2.154107 1.091007 1.770512 1.772098 7 Br 2.855062 1.975275 2.855062 3.010563 3.839790 8 H 2.156189 1.088103 2.156189 2.486247 2.510709 9 H 1.088946 2.165789 3.475555 4.311062 3.764892 10 H 1.091007 2.154107 2.775859 3.774897 3.120586 11 H 1.093382 2.137479 2.767988 3.764892 2.558961 6 7 8 9 10 6 H 0.000000 7 Br 3.041888 0.000000 8 H 3.060316 2.467017 0.000000 9 H 3.774897 3.010563 2.486247 0.000000 10 H 2.578283 3.041888 3.060316 1.770512 0.000000 11 H 3.120586 3.839790 2.510709 1.772730 1.772098 11 11 H 0.000000 Stoichiometry C3H7Br Framework group CS[SG(CHBr),X(C2H6)] Deg. of freedom 15 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 0.913199 -1.257820 1.263456 2 6 0 0.913199 -0.422926 0.000000 3 6 0 0.913199 -1.257820 -1.263456 4 1 0 0.906304 -0.633354 -2.155531 5 1 0 1.811920 -1.880338 -1.279481 6 1 0 0.040123 -1.911560 -1.289141 7 35 0 -0.677115 0.748659 0.000000 8 1 0 1.744754 0.278847 0.000000 9 1 0 0.906304 -0.633354 2.155531 10 1 0 0.040123 -1.911560 1.289141 11 1 0 1.811920 -1.880338 1.279481 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1116407 2.9053079 2.2940434 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 114 symmetry adapted cartesian basis functions of A' symmetry. There are 72 symmetry adapted cartesian basis functions of A" symmetry. There are 106 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 176 basis functions, 282 primitive gaussians, 186 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 251.4419484443 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 176 RedAO= T EigKep= 1.07D-04 NBF= 106 70 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 106 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/124622/Gau-20114.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003218 Ang= -0.37 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") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=182269110. 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(RM062X) = -2692.67945481 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0012 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 -0.000283196 0.000268852 -0.000010591 2 6 0.000904946 -0.001167654 -0.000599104 3 6 -0.000100850 0.000268852 0.000264842 4 1 -0.000031055 -0.000030344 -0.000051479 5 1 -0.000000237 -0.000071414 -0.000050787 6 1 -0.000055014 -0.000073928 -0.000050153 7 35 -0.000306467 0.000571255 0.000202891 8 1 -0.000234736 0.000410068 0.000155403 9 1 0.000035263 -0.000030344 0.000048693 10 1 0.000024685 -0.000073928 0.000070232 11 1 0.000046661 -0.000071414 0.000020053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167654 RMS 0.000330368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660708 RMS 0.000128131 Search for a local minimum. Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.67D-05 DEPred=-3.17D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 5.0454D-01 8.7678D-02 Trust test= 1.47D+00 RLast= 2.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00555 0.00567 0.03254 0.05238 0.05643 Eigenvalues --- 0.05646 0.05880 0.05897 0.09782 0.13063 Eigenvalues --- 0.15964 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16113 0.16966 0.23008 0.30713 0.30847 Eigenvalues --- 0.34309 0.34339 0.34587 0.34635 0.34787 Eigenvalues --- 0.34794 0.37073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.80766400D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43665 -0.43665 Iteration 1 RMS(Cart)= 0.00212082 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000758 ClnCor: largest displacement from symmetrization is 7.30D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86178 -0.00012 -0.00056 -0.00010 -0.00066 2.86112 R2 2.05781 -0.00005 -0.00105 0.00068 -0.00038 2.05743 R3 2.06170 -0.00006 -0.00079 0.00041 -0.00038 2.06132 R4 2.06619 0.00007 -0.00084 0.00099 0.00015 2.06635 R5 2.86178 -0.00012 -0.00056 -0.00010 -0.00066 2.86112 R6 3.73273 0.00066 0.00501 0.00197 0.00699 3.73971 R7 2.05622 -0.00012 -0.00159 0.00085 -0.00074 2.05548 R8 2.05781 -0.00005 -0.00105 0.00068 -0.00038 2.05743 R9 2.06619 0.00007 -0.00084 0.00099 0.00015 2.06635 R10 2.06170 -0.00006 -0.00079 0.00041 -0.00038 2.06132 A1 1.94692 -0.00001 -0.00021 0.00024 0.00003 1.94694 A2 1.92836 -0.00009 -0.00044 -0.00049 -0.00093 1.92743 A3 1.90299 -0.00002 -0.00082 0.00039 -0.00043 1.90256 A4 1.89575 0.00007 0.00062 0.00029 0.00092 1.89667 A5 1.89621 0.00003 0.00073 -0.00024 0.00049 1.89670 A6 1.89259 0.00003 0.00015 -0.00021 -0.00006 1.89253 A7 1.97373 0.00022 0.00075 0.00153 0.00226 1.97599 A8 1.90392 -0.00010 -0.00173 -0.00029 -0.00201 1.90190 A9 1.93432 0.00002 0.00233 0.00043 0.00273 1.93705 A10 1.90392 -0.00010 -0.00173 -0.00029 -0.00201 1.90190 A11 1.93432 0.00002 0.00233 0.00043 0.00273 1.93705 A12 1.80570 -0.00009 -0.00235 -0.00217 -0.00451 1.80119 A13 1.94692 -0.00001 -0.00021 0.00024 0.00003 1.94694 A14 1.90299 -0.00002 -0.00082 0.00039 -0.00043 1.90256 A15 1.92836 -0.00009 -0.00044 -0.00049 -0.00093 1.92743 A16 1.89621 0.00003 0.00073 -0.00024 0.00049 1.89670 A17 1.89575 0.00007 0.00062 0.00029 0.00092 1.89667 A18 1.89259 0.00003 0.00015 -0.00021 -0.00006 1.89253 D1 -3.13478 0.00007 0.00194 -0.00231 -0.00037 -3.13515 D2 -1.01288 0.00002 -0.00100 -0.00186 -0.00287 -1.01575 D3 0.96414 -0.00014 -0.00353 -0.00440 -0.00793 0.95621 D4 -1.02416 0.00009 0.00229 -0.00211 0.00018 -1.02398 D5 1.09774 0.00004 -0.00066 -0.00167 -0.00232 1.09542 D6 3.07476 -0.00012 -0.00318 -0.00420 -0.00738 3.06738 D7 1.05419 0.00006 0.00170 -0.00242 -0.00072 1.05347 D8 -3.10709 0.00001 -0.00124 -0.00197 -0.00322 -3.11031 D9 -1.13007 -0.00015 -0.00377 -0.00451 -0.00828 -1.13835 D10 3.13478 -0.00007 -0.00194 0.00231 0.00037 3.13515 D11 -1.05419 -0.00006 -0.00170 0.00242 0.00072 -1.05347 D12 1.02416 -0.00009 -0.00229 0.00211 -0.00018 1.02398 D13 1.01288 -0.00002 0.00100 0.00186 0.00287 1.01575 D14 3.10709 -0.00001 0.00124 0.00197 0.00322 3.11031 D15 -1.09774 -0.00004 0.00066 0.00167 0.00232 -1.09542 D16 -0.96414 0.00014 0.00353 0.00440 0.00793 -0.95621 D17 1.13007 0.00015 0.00377 0.00451 0.00828 1.13835 D18 -3.07476 0.00012 0.00318 0.00420 0.00738 -3.06738 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.004498 0.001800 NO RMS Displacement 0.002121 0.001200 NO Predicted change in Energy=-6.334118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000038 -0.001116 -0.000990 2 6 0 0.003064 -0.007273 1.513036 3 6 0 1.395671 -0.001116 2.107113 4 1 0 1.366197 0.000784 3.195459 5 1 0 1.929399 -0.895042 1.772910 6 1 0 1.949102 0.876812 1.771232 7 35 0 -0.981448 1.580886 2.164815 8 1 0 -0.581986 -0.838425 1.900358 9 1 0 -1.013388 0.000784 -0.398903 10 1 0 0.525384 0.876812 -0.379294 11 1 0 0.516145 -0.895042 -0.361811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514041 0.000000 3 C 2.528218 1.514041 0.000000 4 H 3.476159 2.165351 1.088747 0.000000 5 H 2.769161 2.136922 1.093463 1.772949 0.000000 6 H 2.776756 2.152983 1.090806 1.770770 1.771964 7 Br 2.856003 1.978971 2.856003 3.011709 3.841463 8 H 2.157536 1.087711 2.157536 2.485352 2.515254 9 H 1.088747 2.165351 3.476159 4.310668 3.765536 10 H 1.090806 2.152983 2.776756 3.775348 3.121330 11 H 1.093463 2.136922 2.769161 3.765536 2.560141 6 7 8 9 10 6 H 0.000000 7 Br 3.039532 0.000000 8 H 3.060247 2.466287 0.000000 9 H 3.775348 3.011709 2.485352 0.000000 10 H 2.579096 3.039532 3.060247 1.770770 0.000000 11 H 3.121330 3.841463 2.515254 1.772949 1.771964 11 11 H 0.000000 Stoichiometry C3H7Br Framework group CS[SG(CHBr),X(C2H6)] Deg. of freedom 15 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 0.917094 -1.255276 1.264109 2 6 0 0.917094 -0.422000 0.000000 3 6 0 0.917094 -1.255276 -1.264109 4 1 0 0.910574 -0.629940 -2.155334 5 1 0 1.815647 -1.878180 -1.280070 6 1 0 0.043970 -1.908626 -1.289548 7 35 0 -0.679746 0.746944 0.000000 8 1 0 1.743039 0.285764 0.000000 9 1 0 0.910574 -0.629940 2.155334 10 1 0 0.043970 -1.908626 1.289548 11 1 0 1.815647 -1.878180 1.280070 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1050012 2.9025248 2.2919439 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 114 symmetry adapted cartesian basis functions of A' symmetry. There are 72 symmetry adapted cartesian basis functions of A" symmetry. There are 106 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 176 basis functions, 282 primitive gaussians, 186 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 251.3166213975 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 176 RedAO= T EigKep= 1.07D-04 NBF= 106 70 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 106 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/124622/Gau-20114.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001399 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") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=182269110. 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(RM062X) = -2692.67946329 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0012 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 -0.000018761 0.000017377 0.000168467 2 6 0.000157897 0.000032262 -0.000104533 3 6 -0.000162415 0.000017377 -0.000048522 4 1 -0.000004910 -0.000002243 0.000039126 5 1 0.000016975 -0.000064370 0.000009263 6 1 0.000066272 -0.000001767 -0.000021619 7 35 0.000043084 0.000065779 -0.000028523 8 1 -0.000104090 0.000003965 0.000068911 9 1 -0.000037936 -0.000002243 -0.000010760 10 1 0.000045784 -0.000001767 -0.000052566 11 1 -0.000001898 -0.000064370 -0.000019244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168467 RMS 0.000065005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090933 RMS 0.000030304 Search for a local minimum. Step number 3 out of a maximum of 56 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 DE= -8.48D-06 DEPred=-6.33D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 5.0454D-01 6.8707D-02 Trust test= 1.34D+00 RLast= 2.29D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00534 0.00567 0.03102 0.05240 0.05644 Eigenvalues --- 0.05648 0.05899 0.05904 0.09834 0.13255 Eigenvalues --- 0.15985 0.16000 0.16000 0.16000 0.16073 Eigenvalues --- 0.16161 0.16973 0.22932 0.30543 0.30847 Eigenvalues --- 0.34309 0.34393 0.34587 0.34638 0.34787 Eigenvalues --- 0.34815 0.38034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.59045805D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17399 -0.24162 0.06763 Iteration 1 RMS(Cart)= 0.00053297 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000070 ClnCor: largest displacement from symmetrization is 2.09D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86112 -0.00008 -0.00003 -0.00030 -0.00033 2.86079 R2 2.05743 0.00004 0.00010 -0.00001 0.00009 2.05752 R3 2.06132 0.00005 0.00006 0.00008 0.00013 2.06146 R4 2.06635 0.00005 0.00016 -0.00001 0.00015 2.06649 R5 2.86112 -0.00008 -0.00003 -0.00030 -0.00033 2.86079 R6 3.73971 0.00000 0.00044 -0.00016 0.00028 3.74000 R7 2.05548 0.00009 0.00012 0.00013 0.00024 2.05572 R8 2.05743 0.00004 0.00010 -0.00001 0.00009 2.05752 R9 2.06635 0.00005 0.00016 -0.00001 0.00015 2.06649 R10 2.06132 0.00005 0.00006 0.00008 0.00013 2.06146 A1 1.94694 -0.00001 0.00004 -0.00015 -0.00012 1.94683 A2 1.92743 0.00003 -0.00009 0.00030 0.00021 1.92764 A3 1.90256 0.00003 0.00005 0.00010 0.00015 1.90271 A4 1.89667 -0.00001 0.00006 -0.00004 0.00002 1.89669 A5 1.89670 -0.00001 -0.00003 -0.00009 -0.00011 1.89659 A6 1.89253 -0.00003 -0.00003 -0.00013 -0.00016 1.89238 A7 1.97599 0.00003 0.00028 0.00002 0.00029 1.97628 A8 1.90190 -0.00001 -0.00008 -0.00012 -0.00021 1.90170 A9 1.93705 0.00000 0.00011 0.00012 0.00024 1.93729 A10 1.90190 -0.00001 -0.00008 -0.00012 -0.00021 1.90170 A11 1.93705 0.00000 0.00011 0.00012 0.00024 1.93729 A12 1.80119 -0.00001 -0.00042 -0.00003 -0.00045 1.80074 A13 1.94694 -0.00001 0.00004 -0.00015 -0.00012 1.94683 A14 1.90256 0.00003 0.00005 0.00010 0.00015 1.90271 A15 1.92743 0.00003 -0.00009 0.00030 0.00021 1.92764 A16 1.89670 -0.00001 -0.00003 -0.00009 -0.00011 1.89659 A17 1.89667 -0.00001 0.00006 -0.00004 0.00002 1.89669 A18 1.89253 -0.00003 -0.00003 -0.00013 -0.00016 1.89238 D1 -3.13515 0.00000 -0.00036 -0.00030 -0.00066 -3.13582 D2 -1.01575 0.00000 -0.00034 -0.00053 -0.00088 -1.01662 D3 0.95621 -0.00002 -0.00083 -0.00057 -0.00140 0.95481 D4 -1.02398 0.00000 -0.00032 -0.00025 -0.00057 -1.02455 D5 1.09542 0.00000 -0.00030 -0.00048 -0.00078 1.09464 D6 3.06738 -0.00002 -0.00079 -0.00052 -0.00131 3.06607 D7 1.05347 0.00001 -0.00039 -0.00016 -0.00055 1.05292 D8 -3.11031 0.00000 -0.00037 -0.00039 -0.00076 -3.11107 D9 -1.13835 -0.00001 -0.00086 -0.00043 -0.00129 -1.13964 D10 3.13515 0.00000 0.00036 0.00030 0.00066 3.13582 D11 -1.05347 -0.00001 0.00039 0.00016 0.00055 -1.05292 D12 1.02398 0.00000 0.00032 0.00025 0.00057 1.02455 D13 1.01575 0.00000 0.00034 0.00053 0.00088 1.01662 D14 3.11031 0.00000 0.00037 0.00039 0.00076 3.11107 D15 -1.09542 0.00000 0.00030 0.00048 0.00078 -1.09464 D16 -0.95621 0.00002 0.00083 0.00057 0.00140 -0.95481 D17 1.13835 0.00001 0.00086 0.00043 0.00129 1.13964 D18 -3.06738 0.00002 0.00079 0.00052 0.00131 -3.06607 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001364 0.001800 YES RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-1.241357D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 -DE/DX = -0.0001 ! ! R2 R(1,9) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0935 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.514 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.979 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0877 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.0887 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0935 -DE/DX = 0.0001 ! ! R10 R(3,6) 1.0908 -DE/DX = 0.0 ! ! A1 A(2,1,9) 111.5517 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.4334 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.0086 -DE/DX = 0.0 ! ! A4 A(9,1,10) 108.6712 -DE/DX = 0.0 ! ! A5 A(9,1,11) 108.6729 -DE/DX = 0.0 ! ! A6 A(10,1,11) 108.4342 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2158 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.9711 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.9847 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.9711 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.9847 -DE/DX = 0.0 ! ! A12 A(7,2,8) 103.2008 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5517 -DE/DX = 0.0 ! ! A14 A(2,3,5) 109.0086 -DE/DX = 0.0 ! ! A15 A(2,3,6) 110.4334 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.6729 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.6712 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.4342 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -179.6311 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -58.1981 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 54.7868 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -58.6699 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) 62.7632 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 175.748 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 60.3594 -DE/DX = 0.0 ! ! D8 D(11,1,2,7) -178.2076 -DE/DX = 0.0 ! ! D9 D(11,1,2,8) -65.2227 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.6311 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -60.3594 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 58.6699 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 58.1981 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 178.2076 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -62.7632 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -54.7868 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) 65.2227 -DE/DX = 0.0 ! ! D18 D(8,2,3,6) -175.748 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000038 -0.001116 -0.000990 2 6 0 0.003064 -0.007273 1.513036 3 6 0 1.395671 -0.001116 2.107113 4 1 0 1.366197 0.000784 3.195459 5 1 0 1.929399 -0.895042 1.772910 6 1 0 1.949102 0.876812 1.771232 7 35 0 -0.981448 1.580886 2.164815 8 1 0 -0.581986 -0.838425 1.900358 9 1 0 -1.013388 0.000784 -0.398903 10 1 0 0.525384 0.876812 -0.379294 11 1 0 0.516145 -0.895042 -0.361811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514041 0.000000 3 C 2.528218 1.514041 0.000000 4 H 3.476159 2.165351 1.088747 0.000000 5 H 2.769161 2.136922 1.093463 1.772949 0.000000 6 H 2.776756 2.152983 1.090806 1.770770 1.771964 7 Br 2.856003 1.978971 2.856003 3.011709 3.841463 8 H 2.157536 1.087711 2.157536 2.485352 2.515254 9 H 1.088747 2.165351 3.476159 4.310668 3.765536 10 H 1.090806 2.152983 2.776756 3.775348 3.121330 11 H 1.093463 2.136922 2.769161 3.765536 2.560141 6 7 8 9 10 6 H 0.000000 7 Br 3.039532 0.000000 8 H 3.060247 2.466287 0.000000 9 H 3.775348 3.011709 2.485352 0.000000 10 H 2.579096 3.039532 3.060247 1.770770 0.000000 11 H 3.121330 3.841463 2.515254 1.772949 1.771964 11 11 H 0.000000 Stoichiometry C3H7Br Framework group CS[SG(CHBr),X(C2H6)] Deg. of freedom 15 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 0.917094 -1.255276 1.264109 2 6 0 0.917094 -0.422000 0.000000 3 6 0 0.917094 -1.255276 -1.264109 4 1 0 0.910574 -0.629940 -2.155334 5 1 0 1.815647 -1.878180 -1.280070 6 1 0 0.043970 -1.908626 -1.289548 7 35 0 -0.679746 0.746944 0.000000 8 1 0 1.743039 0.285764 0.000000 9 1 0 0.910574 -0.629940 2.155334 10 1 0 0.043970 -1.908626 1.289548 11 1 0 1.815647 -1.878180 1.280070 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1050012 2.9025248 2.2919439 ********************************************************************** 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") Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -485.30410 -63.29743 -57.12418 -57.12177 -57.12175 Alpha occ. eigenvalues -- -10.60524 -10.54175 -10.54174 -8.99229 -6.81947 Alpha occ. eigenvalues -- -6.81018 -6.81013 -2.85059 -2.84737 -2.84732 Alpha occ. eigenvalues -- -2.83909 -2.83908 -0.93592 -0.82521 -0.79791 Alpha occ. eigenvalues -- -0.66972 -0.54957 -0.52366 -0.49651 -0.46840 Alpha occ. eigenvalues -- -0.43162 -0.42892 -0.39574 -0.33207 -0.33162 Alpha virt. eigenvalues -- 0.00943 0.02052 0.03340 0.03661 0.04034 Alpha virt. eigenvalues -- 0.06406 0.06667 0.07343 0.07369 0.09097 Alpha virt. eigenvalues -- 0.10281 0.10489 0.11969 0.12333 0.12919 Alpha virt. eigenvalues -- 0.13093 0.17181 0.18402 0.21104 0.22326 Alpha virt. eigenvalues -- 0.24583 0.24858 0.25835 0.26153 0.29660 Alpha virt. eigenvalues -- 0.30951 0.36794 0.37253 0.38592 0.41320 Alpha virt. eigenvalues -- 0.41759 0.42312 0.44541 0.45146 0.46792 Alpha virt. eigenvalues -- 0.49050 0.49999 0.52382 0.54162 0.58199 Alpha virt. eigenvalues -- 0.60176 0.61815 0.62384 0.63857 0.64568 Alpha virt. eigenvalues -- 0.66429 0.67199 0.68993 0.75775 0.76698 Alpha virt. eigenvalues -- 0.80588 0.80978 0.84232 0.90808 0.92184 Alpha virt. eigenvalues -- 0.96495 0.96579 1.04810 1.07916 1.10275 Alpha virt. eigenvalues -- 1.15588 1.15962 1.21929 1.22213 1.26138 Alpha virt. eigenvalues -- 1.31941 1.32908 1.35561 1.38879 1.49825 Alpha virt. eigenvalues -- 1.50974 1.74003 1.74728 1.76339 1.85377 Alpha virt. eigenvalues -- 1.87132 1.87287 1.91017 1.93444 1.95184 Alpha virt. eigenvalues -- 1.97349 2.00306 2.05155 2.09434 2.13100 Alpha virt. eigenvalues -- 2.15310 2.19817 2.24048 2.26147 2.29848 Alpha virt. eigenvalues -- 2.30612 2.31672 2.34746 2.39496 2.40540 Alpha virt. eigenvalues -- 2.42752 2.43466 2.49125 2.66266 2.67988 Alpha virt. eigenvalues -- 2.70611 2.72278 2.79796 2.84039 2.88608 Alpha virt. eigenvalues -- 3.06112 3.08215 3.20871 3.24508 3.27800 Alpha virt. eigenvalues -- 3.33094 3.37047 3.40312 3.41407 3.46142 Alpha virt. eigenvalues -- 3.46609 3.53776 3.55085 3.56521 3.58152 Alpha virt. eigenvalues -- 3.60295 3.62020 3.91710 4.20583 4.23030 Alpha virt. eigenvalues -- 4.25871 4.26199 4.39568 4.52092 6.37584 Alpha virt. eigenvalues -- 6.38273 6.45771 6.48792 6.52023 7.02625 Alpha virt. eigenvalues -- 7.67337 7.69005 7.83624 23.86892 24.04586 Alpha virt. eigenvalues -- 24.08139 48.48870 290.83033 290.84663 291.03438 Alpha virt. eigenvalues -- 1021.07531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243370 0.235601 -0.071603 0.023893 -0.021765 -0.014760 2 C 0.235601 5.067707 0.235601 -0.041363 -0.013104 -0.022397 3 C -0.071603 0.235601 5.243370 0.406916 0.395200 0.419739 4 H 0.023893 -0.041363 0.406916 0.499678 -0.022137 -0.024077 5 H -0.021765 -0.013104 0.395200 -0.022137 0.527646 -0.031646 6 H -0.014760 -0.022397 0.419739 -0.024077 -0.031646 0.503662 7 Br -0.088600 0.290691 -0.088600 -0.006471 0.011262 -0.007625 8 H -0.056784 0.468710 -0.056784 -0.006570 -0.005903 0.006308 9 H 0.406916 -0.041363 0.023893 -0.000231 -0.000036 -0.000202 10 H 0.419739 -0.022397 -0.014760 -0.000202 -0.000448 0.003447 11 H 0.395200 -0.013104 -0.021765 -0.000036 0.002258 -0.000448 7 8 9 10 11 1 C -0.088600 -0.056784 0.406916 0.419739 0.395200 2 C 0.290691 0.468710 -0.041363 -0.022397 -0.013104 3 C -0.088600 -0.056784 0.023893 -0.014760 -0.021765 4 H -0.006471 -0.006570 -0.000231 -0.000202 -0.000036 5 H 0.011262 -0.005903 -0.000036 -0.000448 0.002258 6 H -0.007625 0.006308 -0.000202 0.003447 -0.000448 7 Br 35.029632 -0.053660 -0.006471 -0.007625 0.011262 8 H -0.053660 0.534600 -0.006570 0.006308 -0.005903 9 H -0.006471 -0.006570 0.499678 -0.024077 -0.022137 10 H -0.007625 0.006308 -0.024077 0.503662 -0.031646 11 H 0.011262 -0.005903 -0.022137 -0.031646 0.527646 Mulliken charges: 1 1 C -0.471208 2 C -0.144581 3 C -0.471208 4 H 0.170599 5 H 0.158674 6 H 0.167999 7 Br -0.083795 8 H 0.176249 9 H 0.170599 10 H 0.167999 11 H 0.158674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026063 2 C 0.031668 3 C 0.026063 7 Br -0.083795 Electronic spatial extent (au): = 558.6977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8751 Y= -1.5437 Z= 0.0000 Tot= 2.4287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7201 YY= -38.9690 ZZ= -38.8592 XY= -0.6639 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7960 YY= -0.4529 ZZ= -0.3431 XY= -0.6639 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0204 YYY= 20.6726 ZZZ= 0.0000 XYY= -7.0200 XXY= 7.7820 XXZ= 0.0000 XZZ= -5.2169 YZZ= 6.9838 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -217.5635 YYYY= -282.7913 ZZZZ= -214.3512 XXXY= 80.3070 XXXZ= 0.0000 YYYX= 84.8520 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.3794 XXZZ= -75.0487 YYZZ= -85.3360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 30.1472 N-N= 2.513166213975D+02 E-N=-6.931138595007D+03 KE= 2.689343396165D+03 Symmetry A' KE= 2.270693387499D+03 Symmetry A" KE= 4.186500086657D+02 B after Tr= -0.000472 0.001359 0.000312 Rot= 1.000000 -0.000509 0.000000 -0.000769 Ang= -0.11 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 Br,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.51404103 B2=1.51404103 B3=1.08874734 B4=1.09346298 B5=1.09080599 B6=1.97897144 B7=1.08771065 B8=1.08874734 B9=1.09080599 B10=1.09346298 A1=113.21581059 A2=111.55172829 A3=109.00855334 A4=110.43342647 A5=108.97111387 A6=110.98466028 A7=111.55172829 A8=110.43342647 A9=109.00855334 D1=179.63108875 D2=-60.35937956 D3=58.66986029 D4=121.43303589 D5=-125.5821219 D6=-179.63108875 D7=-58.66986029 D8=60.35937956 1\1\GINC-COMPUTE-0-1\FOpt\RM062X\6-311+G(2d,p)\C3H7Br1\ZDANOVSKAIA\26- May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\8. 2-br omopropane\\0,1\C,-0.0013543873,-0.0034441691,-0.0000674609\C,0.001670 6918,-0.0096012329,1.5139580294\C,1.3942779548,-0.0034441695,2.1080349 16\H,1.3648042787,-0.0015449634,3.1963815841\H,1.9280060627,-0.8973702 712,1.773831788\H,1.9477088764,0.8744829996,1.7721542566\Br,-0.9828411 725,1.5785576552,2.1657369063\H,-0.5833786093,-0.8407532598,1.90127969 61\H,-1.0147804049,-0.0015449628,-0.3979806101\H,0.5239907736,0.874483 ,-0.3783716562\H,0.5147516678,-0.8973702709,-0.3608886962\\Version=EM6 4L-G09RevD.01\State=1-A'\HF=-2692.6794633\RMSD=3.757e-09\RMSF=6.500e-0 5\Dipole=0.5109356,-0.7331981,-0.338256\Quadrupole=-0.3067501,0.584492 2,-0.2777421,-0.4172596,0.0341887,0.2762394\PG=CS [SG(C1H1Br1),X(C2H6) ]\\@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 4 minutes 30.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 26 10:22:41 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=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-13362/124622/Gau-20114.chk" ----------------- 8. 2-bromopropane ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0000384935,-0.0011155651,-0.000989593 C,0,0.0030635726,-0.0072726288,1.5130358973 C,0,1.3956708356,-0.0011155654,2.107112784 H,0,1.3661971594,0.0007836406,3.195459452 H,0,1.9293989435,-0.8950416672,1.7729096559 H,0,1.9491017571,0.8768116037,1.7712321245 Br,0,-0.9814482917,1.5808862593,2.1648147742 H,0,-0.5819857286,-0.8384246557,1.900357564 H,0,-1.0133875241,0.0007836412,-0.3989027422 H,0,0.5253836544,0.876811604,-0.3792937883 H,0,0.5161445486,-0.8950416668,-0.3618108283 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0908 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0935 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.514 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.979 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0877 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0887 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0935 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0908 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 111.5517 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.4334 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.0086 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 108.6712 calculate D2E/DX2 analytically ! ! A5 A(9,1,11) 108.6729 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 108.4342 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.2158 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 108.9711 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 110.9847 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 108.9711 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 110.9847 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 103.2008 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.5517 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 109.0086 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 110.4334 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 108.6729 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 108.6712 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 108.4342 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) -179.6311 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -58.1981 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 54.7868 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -58.6699 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,7) 62.7632 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,8) 175.748 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) 60.3594 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,7) -178.2076 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,8) -65.2227 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 179.6311 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -60.3594 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 58.6699 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 58.1981 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 178.2076 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -62.7632 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -54.7868 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,5) 65.2227 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,6) -175.748 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 0.000038 -0.001116 -0.000990 2 6 0 0.003064 -0.007273 1.513036 3 6 0 1.395671 -0.001116 2.107113 4 1 0 1.366197 0.000784 3.195459 5 1 0 1.929399 -0.895042 1.772910 6 1 0 1.949102 0.876812 1.771232 7 35 0 -0.981448 1.580886 2.164815 8 1 0 -0.581986 -0.838425 1.900358 9 1 0 -1.013388 0.000784 -0.398903 10 1 0 0.525384 0.876812 -0.379294 11 1 0 0.516145 -0.895042 -0.361811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514041 0.000000 3 C 2.528218 1.514041 0.000000 4 H 3.476159 2.165351 1.088747 0.000000 5 H 2.769161 2.136922 1.093463 1.772949 0.000000 6 H 2.776756 2.152983 1.090806 1.770770 1.771964 7 Br 2.856003 1.978971 2.856003 3.011709 3.841463 8 H 2.157536 1.087711 2.157536 2.485352 2.515254 9 H 1.088747 2.165351 3.476159 4.310668 3.765536 10 H 1.090806 2.152983 2.776756 3.775348 3.121330 11 H 1.093463 2.136922 2.769161 3.765536 2.560141 6 7 8 9 10 6 H 0.000000 7 Br 3.039532 0.000000 8 H 3.060247 2.466287 0.000000 9 H 3.775348 3.011709 2.485352 0.000000 10 H 2.579096 3.039532 3.060247 1.770770 0.000000 11 H 3.121330 3.841463 2.515254 1.772949 1.771964 11 11 H 0.000000 Stoichiometry C3H7Br Framework group CS[SG(CHBr),X(C2H6)] Deg. of freedom 15 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 0.917094 -1.255276 1.264109 2 6 0 0.917094 -0.422000 0.000000 3 6 0 0.917094 -1.255276 -1.264109 4 1 0 0.910574 -0.629940 -2.155334 5 1 0 1.815647 -1.878180 -1.280070 6 1 0 0.043970 -1.908626 -1.289548 7 35 0 -0.679746 0.746944 0.000000 8 1 0 1.743039 0.285764 0.000000 9 1 0 0.910574 -0.629940 2.155334 10 1 0 0.043970 -1.908626 1.289548 11 1 0 1.815647 -1.878180 1.280070 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1050012 2.9025248 2.2919439 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 114 symmetry adapted cartesian basis functions of A' symmetry. There are 72 symmetry adapted cartesian basis functions of A" symmetry. There are 106 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 176 basis functions, 282 primitive gaussians, 186 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 251.3166213975 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 176 RedAO= T EigKep= 1.07D-04 NBF= 106 70 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 106 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/124622/Gau-20114.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") Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=182269110. 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(RM062X) = -2692.67946329 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0012 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 176 NBasis= 176 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 176 NOA= 30 NOB= 30 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.36339015D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=182147179. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.82D-14 4.17D-09 XBig12= 3.32D+01 2.81D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.82D-14 4.17D-09 XBig12= 3.07D+00 3.99D-01. 24 vectors produced by pass 2 Test12= 1.82D-14 4.17D-09 XBig12= 7.63D-02 6.21D-02. 24 vectors produced by pass 3 Test12= 1.82D-14 4.17D-09 XBig12= 1.15D-03 6.93D-03. 24 vectors produced by pass 4 Test12= 1.82D-14 4.17D-09 XBig12= 1.00D-05 6.20D-04. 24 vectors produced by pass 5 Test12= 1.82D-14 4.17D-09 XBig12= 4.73D-08 3.08D-05. 18 vectors produced by pass 6 Test12= 1.82D-14 4.17D-09 XBig12= 1.75D-10 1.53D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 4.17D-09 XBig12= 7.64D-13 1.39D-07. 3 vectors produced by pass 8 Test12= 1.82D-14 4.17D-09 XBig12= 3.85D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 168 with 24 vectors. Isotropic polarizability for W= 0.000000 58.20 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") Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -485.30410 -63.29743 -57.12418 -57.12177 -57.12175 Alpha occ. eigenvalues -- -10.60524 -10.54175 -10.54174 -8.99229 -6.81947 Alpha occ. eigenvalues -- -6.81018 -6.81013 -2.85059 -2.84737 -2.84732 Alpha occ. eigenvalues -- -2.83909 -2.83908 -0.93592 -0.82521 -0.79791 Alpha occ. eigenvalues -- -0.66972 -0.54957 -0.52366 -0.49651 -0.46840 Alpha occ. eigenvalues -- -0.43162 -0.42892 -0.39574 -0.33207 -0.33162 Alpha virt. eigenvalues -- 0.00943 0.02052 0.03340 0.03661 0.04034 Alpha virt. eigenvalues -- 0.06406 0.06667 0.07343 0.07369 0.09097 Alpha virt. eigenvalues -- 0.10281 0.10489 0.11969 0.12333 0.12919 Alpha virt. eigenvalues -- 0.13093 0.17181 0.18402 0.21104 0.22326 Alpha virt. eigenvalues -- 0.24583 0.24858 0.25835 0.26153 0.29660 Alpha virt. eigenvalues -- 0.30951 0.36794 0.37253 0.38592 0.41320 Alpha virt. eigenvalues -- 0.41759 0.42312 0.44541 0.45146 0.46792 Alpha virt. eigenvalues -- 0.49050 0.49999 0.52382 0.54161 0.58199 Alpha virt. eigenvalues -- 0.60176 0.61815 0.62384 0.63857 0.64568 Alpha virt. eigenvalues -- 0.66429 0.67199 0.68993 0.75775 0.76698 Alpha virt. eigenvalues -- 0.80588 0.80978 0.84232 0.90808 0.92184 Alpha virt. eigenvalues -- 0.96495 0.96579 1.04810 1.07916 1.10275 Alpha virt. eigenvalues -- 1.15588 1.15962 1.21929 1.22213 1.26138 Alpha virt. eigenvalues -- 1.31941 1.32908 1.35561 1.38879 1.49825 Alpha virt. eigenvalues -- 1.50974 1.74003 1.74728 1.76339 1.85377 Alpha virt. eigenvalues -- 1.87132 1.87287 1.91017 1.93444 1.95184 Alpha virt. eigenvalues -- 1.97349 2.00306 2.05155 2.09434 2.13100 Alpha virt. eigenvalues -- 2.15310 2.19817 2.24048 2.26147 2.29847 Alpha virt. eigenvalues -- 2.30612 2.31672 2.34746 2.39496 2.40540 Alpha virt. eigenvalues -- 2.42752 2.43466 2.49125 2.66266 2.67988 Alpha virt. eigenvalues -- 2.70611 2.72278 2.79796 2.84039 2.88608 Alpha virt. eigenvalues -- 3.06112 3.08215 3.20871 3.24508 3.27800 Alpha virt. eigenvalues -- 3.33094 3.37047 3.40312 3.41407 3.46142 Alpha virt. eigenvalues -- 3.46609 3.53776 3.55085 3.56521 3.58152 Alpha virt. eigenvalues -- 3.60295 3.62020 3.91710 4.20583 4.23030 Alpha virt. eigenvalues -- 4.25871 4.26199 4.39568 4.52092 6.37584 Alpha virt. eigenvalues -- 6.38273 6.45771 6.48792 6.52023 7.02625 Alpha virt. eigenvalues -- 7.67337 7.69005 7.83624 23.86892 24.04586 Alpha virt. eigenvalues -- 24.08139 48.48870 290.83033 290.84663 291.03438 Alpha virt. eigenvalues -- 1021.07531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243370 0.235601 -0.071603 0.023893 -0.021765 -0.014760 2 C 0.235601 5.067707 0.235601 -0.041363 -0.013104 -0.022397 3 C -0.071603 0.235601 5.243370 0.406916 0.395200 0.419739 4 H 0.023893 -0.041363 0.406916 0.499678 -0.022137 -0.024077 5 H -0.021765 -0.013104 0.395200 -0.022137 0.527646 -0.031646 6 H -0.014760 -0.022397 0.419739 -0.024077 -0.031646 0.503662 7 Br -0.088600 0.290691 -0.088600 -0.006471 0.011262 -0.007625 8 H -0.056784 0.468710 -0.056784 -0.006570 -0.005903 0.006308 9 H 0.406916 -0.041363 0.023893 -0.000231 -0.000036 -0.000202 10 H 0.419739 -0.022397 -0.014760 -0.000202 -0.000448 0.003447 11 H 0.395200 -0.013104 -0.021765 -0.000036 0.002258 -0.000448 7 8 9 10 11 1 C -0.088600 -0.056784 0.406916 0.419739 0.395200 2 C 0.290691 0.468710 -0.041363 -0.022397 -0.013104 3 C -0.088600 -0.056784 0.023893 -0.014760 -0.021765 4 H -0.006471 -0.006570 -0.000231 -0.000202 -0.000036 5 H 0.011262 -0.005903 -0.000036 -0.000448 0.002258 6 H -0.007625 0.006308 -0.000202 0.003447 -0.000448 7 Br 35.029632 -0.053660 -0.006471 -0.007625 0.011262 8 H -0.053660 0.534600 -0.006570 0.006308 -0.005903 9 H -0.006471 -0.006570 0.499678 -0.024077 -0.022137 10 H -0.007625 0.006308 -0.024077 0.503662 -0.031646 11 H 0.011262 -0.005903 -0.022137 -0.031646 0.527646 Mulliken charges: 1 1 C -0.471208 2 C -0.144581 3 C -0.471208 4 H 0.170599 5 H 0.158674 6 H 0.167999 7 Br -0.083795 8 H 0.176249 9 H 0.170599 10 H 0.167999 11 H 0.158674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026063 2 C 0.031668 3 C 0.026063 7 Br -0.083795 APT charges: 1 1 C -0.046084 2 C 0.412081 3 C -0.046084 4 H 0.016992 5 H -0.003022 6 H 0.019852 7 Br -0.345979 8 H -0.041577 9 H 0.016992 10 H 0.019852 11 H -0.003022 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012263 2 C 0.370504 3 C -0.012263 7 Br -0.345979 Electronic spatial extent (au): = 558.6976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8751 Y= -1.5437 Z= 0.0000 Tot= 2.4287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7201 YY= -38.9690 ZZ= -38.8592 XY= -0.6639 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7960 YY= -0.4529 ZZ= -0.3431 XY= -0.6639 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0204 YYY= 20.6726 ZZZ= 0.0000 XYY= -7.0200 XXY= 7.7820 XXZ= 0.0000 XZZ= -5.2169 YZZ= 6.9838 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -217.5635 YYYY= -282.7913 ZZZZ= -214.3512 XXXY= 80.3070 XXXZ= 0.0000 YYYX= 84.8520 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.3794 XXZZ= -75.0487 YYZZ= -85.3360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 30.1472 N-N= 2.513166213975D+02 E-N=-6.931138604427D+03 KE= 2.689343399882D+03 Symmetry A' KE= 2.270693390094D+03 Symmetry A" KE= 4.186500097881D+02 Exact polarizability: 59.117 -10.250 60.224 0.000 0.000 55.259 Approx polarizability: 75.514 -9.811 72.151 0.000 0.000 64.063 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 --- -5.3544 -0.0035 0.0104 0.0120 17.0378 25.9337 Low frequencies --- 274.4632 287.9660 298.1705 Diagonal vibrational polarizability: 2.6123937 2.6165708 0.4814280 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 -- 274.3228 287.9405 298.1626 Red. masses -- 1.0879 1.9238 2.5690 Frc consts -- 0.0482 0.0940 0.1346 IR Inten -- 0.0698 1.8416 0.3717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.01 -0.08 0.12 0.05 0.14 -0.15 0.08 2 6 0.00 0.00 -0.02 0.02 0.05 0.00 0.00 0.00 0.16 3 6 0.05 -0.02 -0.01 -0.08 0.12 -0.05 -0.14 0.15 0.08 4 1 -0.32 -0.05 -0.02 0.18 0.22 0.01 -0.41 0.27 0.17 5 1 0.27 0.30 -0.15 -0.28 -0.15 -0.03 -0.08 0.24 -0.21 6 1 0.28 -0.33 0.16 -0.29 0.41 -0.19 -0.09 0.07 0.18 7 35 0.00 0.00 0.01 0.03 -0.06 0.00 0.00 0.00 -0.05 8 1 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 0.18 9 1 0.32 0.05 -0.02 0.18 0.22 -0.01 0.41 -0.27 0.17 10 1 -0.28 0.33 0.16 -0.29 0.41 0.19 0.09 -0.07 0.18 11 1 -0.27 -0.30 -0.15 -0.28 -0.15 0.03 0.08 -0.24 -0.21 4 5 6 A' A' A' Frequencies -- 322.1793 414.2711 560.6184 Red. masses -- 1.3343 2.2661 3.1104 Frc consts -- 0.0816 0.2291 0.5760 IR Inten -- 1.0457 1.6524 21.1440 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.02 -0.05 -0.01 -0.17 0.01 -0.04 0.06 2 6 0.01 -0.02 0.00 0.09 0.20 0.00 0.38 -0.09 0.00 3 6 0.07 -0.05 0.02 -0.05 -0.01 0.17 0.01 -0.04 -0.06 4 1 0.48 -0.09 -0.01 -0.10 -0.28 -0.01 -0.21 0.03 -0.01 5 1 -0.10 -0.31 0.28 -0.12 -0.12 0.25 -0.12 -0.21 -0.43 6 1 -0.10 0.18 -0.17 -0.11 0.07 0.47 -0.13 0.14 0.19 7 35 -0.03 0.02 0.00 0.01 -0.02 0.00 -0.05 0.03 0.00 8 1 -0.01 0.00 0.00 0.10 0.19 0.00 0.33 -0.04 0.00 9 1 0.48 -0.09 0.01 -0.10 -0.28 0.01 -0.21 0.03 0.01 10 1 -0.10 0.18 0.17 -0.11 0.07 -0.47 -0.13 0.14 -0.19 11 1 -0.10 -0.31 -0.28 -0.12 -0.12 -0.25 -0.12 -0.21 0.43 7 8 9 A' A" A" Frequencies -- 908.4073 948.8556 969.2805 Red. masses -- 2.5342 1.1281 1.4345 Frc consts -- 1.2321 0.5984 0.7940 IR Inten -- 8.7634 1.5577 0.0222 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.20 -0.05 -0.04 -0.03 0.06 -0.11 0.02 2 6 -0.05 0.21 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 3 6 0.02 -0.06 -0.20 0.05 0.04 -0.03 -0.06 0.11 0.02 4 1 -0.05 -0.38 -0.44 -0.15 -0.25 -0.23 0.14 -0.22 -0.20 5 1 -0.06 -0.17 -0.06 -0.11 -0.19 -0.03 0.04 0.23 0.52 6 1 -0.01 -0.04 0.06 -0.06 0.16 0.42 0.11 -0.12 0.09 7 35 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.12 0.30 0.00 0.00 0.00 0.44 0.00 0.00 -0.18 9 1 -0.05 -0.38 0.44 0.15 0.25 -0.23 -0.14 0.22 -0.20 10 1 -0.01 -0.04 -0.06 0.06 -0.16 0.42 -0.11 0.12 0.09 11 1 -0.06 -0.17 0.06 0.11 0.19 -0.03 -0.04 -0.23 0.52 10 11 12 A' A" A' Frequencies -- 1073.2039 1161.2734 1193.2403 Red. masses -- 1.2837 2.1025 1.8631 Frc consts -- 0.8711 1.6705 1.5629 IR Inten -- 11.6974 0.8979 26.8127 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.03 0.08 0.05 -0.11 -0.02 -0.12 -0.04 2 6 -0.09 -0.03 0.00 0.00 0.00 0.24 0.01 0.21 0.00 3 6 0.08 -0.02 0.03 -0.08 -0.05 -0.11 -0.02 -0.12 0.04 4 1 -0.18 0.12 0.13 0.12 -0.20 -0.22 0.04 0.26 0.29 5 1 -0.08 -0.23 -0.31 0.01 0.06 0.14 0.10 0.06 -0.31 6 1 -0.11 0.22 0.16 0.10 -0.29 -0.24 -0.06 -0.04 -0.41 7 35 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.47 0.39 0.00 0.00 0.00 0.59 0.22 -0.02 0.00 9 1 -0.18 0.12 -0.13 -0.12 0.20 -0.22 0.04 0.26 -0.29 10 1 -0.11 0.22 -0.16 -0.10 0.29 -0.24 -0.06 -0.04 0.41 11 1 -0.08 -0.23 0.31 -0.01 -0.06 0.14 0.10 0.06 0.31 13 14 15 A' A" A" Frequencies -- 1267.9261 1359.8964 1416.0210 Red. masses -- 1.2639 1.3546 1.3386 Frc consts -- 1.1971 1.4759 1.5814 IR Inten -- 45.5423 0.2852 13.5607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.00 -0.04 -0.04 -0.02 0.01 -0.05 0.10 2 6 0.11 -0.03 0.00 0.00 0.00 0.15 0.00 0.00 -0.07 3 6 -0.07 -0.01 0.00 0.04 0.04 -0.02 -0.01 0.05 0.10 4 1 0.15 0.03 0.03 -0.07 -0.17 -0.17 0.06 -0.32 -0.17 5 1 0.04 0.12 0.10 -0.12 -0.19 -0.09 -0.11 -0.09 -0.39 6 1 0.05 -0.16 -0.14 0.09 -0.03 0.02 0.13 -0.13 -0.35 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.53 0.70 0.00 0.00 0.00 -0.84 0.00 0.00 0.21 9 1 0.15 0.03 -0.03 0.07 0.17 -0.17 -0.06 0.32 -0.17 10 1 0.05 -0.16 0.14 -0.09 0.03 0.02 -0.13 0.13 -0.35 11 1 0.04 0.12 -0.10 0.12 0.19 -0.09 0.11 0.09 -0.39 16 17 18 A' A" A" Frequencies -- 1428.3175 1485.7080 1495.3738 Red. masses -- 1.2362 1.0479 1.0417 Frc consts -- 1.4859 1.3628 1.3724 IR Inten -- 7.3905 4.1146 0.0169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.08 0.01 0.03 0.01 -0.04 0.01 0.01 2 6 0.00 0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.00 3 6 0.00 -0.06 -0.08 -0.01 -0.03 0.01 0.04 -0.01 0.01 4 1 -0.02 0.31 0.19 0.12 -0.23 -0.14 -0.49 -0.08 -0.04 5 1 0.18 0.19 0.34 0.26 0.37 -0.16 0.02 -0.01 0.28 6 1 -0.19 0.19 0.32 -0.26 0.32 0.00 -0.10 0.17 -0.37 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 0.00 0.05 9 1 -0.02 0.31 -0.19 -0.12 0.23 -0.14 0.49 0.08 -0.04 10 1 -0.19 0.19 -0.32 0.26 -0.32 0.00 0.10 -0.17 -0.37 11 1 0.18 0.19 -0.34 -0.26 -0.37 -0.16 -0.02 0.01 0.28 19 20 21 A' A' A" Frequencies -- 1499.4774 1517.1685 3059.7162 Red. masses -- 1.0466 1.0437 1.0371 Frc consts -- 1.3865 1.4154 5.7205 IR Inten -- 10.0141 9.8947 7.8101 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 -0.03 0.00 0.01 0.01 -0.03 0.02 2 6 0.01 0.03 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.02 -0.03 -0.03 0.00 -0.01 -0.01 0.03 0.02 4 1 -0.14 0.27 0.17 0.48 0.09 0.05 0.00 0.18 -0.24 5 1 -0.24 -0.35 0.20 -0.03 0.00 -0.29 0.43 -0.29 0.00 6 1 0.24 -0.31 0.02 0.09 -0.16 0.37 -0.31 -0.22 0.00 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 0.00 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 9 1 -0.14 0.27 -0.17 0.48 0.09 -0.05 0.00 -0.18 -0.24 10 1 0.24 -0.31 -0.02 0.09 -0.16 -0.37 0.31 0.22 0.00 11 1 -0.24 -0.35 -0.20 -0.03 0.00 0.29 -0.43 0.29 0.00 22 23 24 A' A' A" Frequencies -- 3063.1582 3116.4159 3130.9307 Red. masses -- 1.0370 1.0903 1.1007 Frc consts -- 5.7330 6.2387 6.3571 IR Inten -- 19.2480 0.3012 0.4786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.03 0.01 0.00 0.06 0.00 -0.01 2 6 0.00 0.00 0.00 -0.05 -0.05 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.03 0.01 0.00 -0.06 0.00 -0.01 4 1 0.00 0.18 -0.25 0.01 -0.03 0.03 -0.01 -0.10 0.14 5 1 0.41 -0.28 0.00 -0.18 0.13 0.00 0.37 -0.26 -0.01 6 1 -0.32 -0.23 0.00 -0.23 -0.17 0.00 0.40 0.31 0.01 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.02 0.00 0.64 0.56 0.00 0.00 0.00 0.00 9 1 0.00 0.18 0.25 0.01 -0.03 -0.03 0.01 0.10 0.14 10 1 -0.32 -0.23 0.00 -0.23 -0.17 0.00 -0.40 -0.31 0.01 11 1 0.41 -0.28 0.00 -0.18 0.13 0.00 -0.37 0.26 -0.01 25 26 27 A' A" A' Frequencies -- 3139.3691 3159.6859 3163.0181 Red. masses -- 1.0974 1.1029 1.1027 Frc consts -- 6.3723 6.4877 6.4998 IR Inten -- 18.6877 6.8796 8.2617 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.02 -0.01 -0.05 -0.04 0.02 0.05 0.04 2 6 0.03 0.02 0.00 0.00 0.00 0.00 0.02 0.02 0.00 3 6 0.05 -0.01 0.02 0.01 0.05 -0.04 0.02 0.05 -0.04 4 1 0.01 0.16 -0.22 0.01 -0.36 0.51 0.01 -0.33 0.47 5 1 -0.35 0.25 0.01 0.10 -0.06 -0.01 0.06 -0.03 -0.01 6 1 -0.29 -0.23 -0.01 -0.26 -0.18 -0.01 -0.29 -0.21 -0.02 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.34 -0.30 0.00 0.00 0.00 0.00 -0.19 -0.17 0.00 9 1 0.01 0.16 0.22 -0.01 0.36 0.51 0.01 -0.33 -0.47 10 1 -0.29 -0.23 0.01 0.26 0.18 -0.01 -0.29 -0.21 0.02 11 1 -0.35 0.25 -0.01 -0.10 0.06 -0.01 0.06 -0.03 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 35 and mass 78.91834 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 121.97311 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 222.67007 621.78322 787.42817 X -0.65906 0.00000 0.75209 Y 0.75209 0.00000 0.65906 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.38898 0.13930 0.11000 Rotational constants (GHZ): 8.10500 2.90252 2.29194 Zero-point vibrational energy 249504.8 (Joules/Mol) 59.63307 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 394.69 414.28 428.99 463.54 596.04 (Kelvin) 806.60 1306.99 1365.19 1394.58 1544.10 1670.81 1716.80 1824.26 1956.59 2037.34 2055.03 2137.60 2151.51 2157.41 2182.86 4402.24 4407.20 4483.82 4504.71 4516.85 4546.08 4550.87 Zero-point correction= 0.095031 (Hartree/Particle) Thermal correction to Energy= 0.100305 Thermal correction to Enthalpy= 0.101249 Thermal correction to Gibbs Free Energy= 0.065915 Sum of electronic and zero-point Energies= -2692.584432 Sum of electronic and thermal Energies= -2692.579158 Sum of electronic and thermal Enthalpies= -2692.578214 Sum of electronic and thermal Free Energies= -2692.613548 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.942 18.108 74.366 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.310 Rotational 0.889 2.981 26.192 Vibrational 61.165 12.146 7.864 Vibration 1 0.677 1.721 1.569 Vibration 2 0.685 1.696 1.486 Vibration 3 0.691 1.677 1.427 Vibration 4 0.707 1.631 1.299 Vibration 5 0.778 1.439 0.912 Vibration 6 0.916 1.117 0.523 Q Log10(Q) Ln(Q) Total Bot 0.479823D-30 -30.318919 -69.811890 Total V=0 0.246815D+14 13.392372 30.837076 Vib (Bot) 0.766704D-43 -43.115372 -99.276813 Vib (Bot) 1 0.702942D+00 -0.153081 -0.352481 Vib (Bot) 2 0.664886D+00 -0.177253 -0.408140 Vib (Bot) 3 0.638487D+00 -0.194848 -0.448654 Vib (Bot) 4 0.582710D+00 -0.234548 -0.540066 Vib (Bot) 5 0.425700D+00 -0.370896 -0.854021 Vib (Bot) 6 0.277067D+00 -0.557415 -1.283496 Vib (V=0) 0.394383D+01 0.595918 1.372153 Vib (V=0) 1 0.136263D+01 0.134377 0.309415 Vib (V=0) 2 0.133191D+01 0.124475 0.286613 Vib (V=0) 3 0.131097D+01 0.117591 0.270764 Vib (V=0) 4 0.126782D+01 0.103058 0.237301 Vib (V=0) 5 0.115667D+01 0.063211 0.145548 Vib (V=0) 6 0.107163D+01 0.030047 0.069185 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.529482D+08 7.723851 17.784825 Rotational 0.118196D+06 5.072602 11.680098 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018758 0.000017357 0.000168455 2 6 0.000157916 0.000032242 -0.000104546 3 6 -0.000162403 0.000017357 -0.000048521 4 1 -0.000004912 -0.000002241 0.000039131 5 1 0.000016965 -0.000064360 0.000009266 6 1 0.000066277 -0.000001757 -0.000021624 7 35 0.000043072 0.000065798 -0.000028515 8 1 -0.000104100 0.000003964 0.000068918 9 1 -0.000037942 -0.000002241 -0.000010760 10 1 0.000045790 -0.000001757 -0.000052568 11 1 -0.000001905 -0.000064360 -0.000019236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168455 RMS 0.000065005 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090942 RMS 0.000030304 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 --- 0.00351 0.00416 0.03308 0.04414 0.04504 Eigenvalues --- 0.04530 0.04681 0.05262 0.08301 0.12367 Eigenvalues --- 0.12740 0.13228 0.13807 0.14587 0.14905 Eigenvalues --- 0.17145 0.17735 0.22676 0.30496 0.32366 Eigenvalues --- 0.33968 0.34068 0.34449 0.34614 0.34736 Eigenvalues --- 0.35221 0.35336 Angle between quadratic step and forces= 71.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065330 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.37D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86112 -0.00008 0.00000 -0.00037 -0.00037 2.86075 R2 2.05743 0.00004 0.00000 0.00012 0.00012 2.05755 R3 2.06132 0.00005 0.00000 0.00014 0.00014 2.06147 R4 2.06635 0.00005 0.00000 0.00017 0.00017 2.06652 R5 2.86112 -0.00008 0.00000 -0.00037 -0.00037 2.86075 R6 3.73971 0.00000 0.00000 0.00032 0.00032 3.74003 R7 2.05548 0.00009 0.00000 0.00027 0.00027 2.05574 R8 2.05743 0.00004 0.00000 0.00012 0.00012 2.05755 R9 2.06635 0.00005 0.00000 0.00017 0.00017 2.06652 R10 2.06132 0.00005 0.00000 0.00014 0.00014 2.06147 A1 1.94694 -0.00001 0.00000 -0.00006 -0.00006 1.94689 A2 1.92743 0.00003 0.00000 0.00026 0.00026 1.92769 A3 1.90256 0.00003 0.00000 0.00023 0.00023 1.90279 A4 1.89667 -0.00001 0.00000 -0.00004 -0.00004 1.89663 A5 1.89670 -0.00001 0.00000 -0.00017 -0.00017 1.89652 A6 1.89253 -0.00003 0.00000 -0.00023 -0.00023 1.89230 A7 1.97599 0.00003 0.00000 0.00040 0.00040 1.97639 A8 1.90190 -0.00001 0.00000 -0.00017 -0.00017 1.90173 A9 1.93705 0.00000 0.00000 0.00015 0.00015 1.93720 A10 1.90190 -0.00001 0.00000 -0.00017 -0.00017 1.90173 A11 1.93705 0.00000 0.00000 0.00015 0.00015 1.93720 A12 1.80119 -0.00001 0.00000 -0.00046 -0.00046 1.80073 A13 1.94694 -0.00001 0.00000 -0.00006 -0.00006 1.94689 A14 1.90256 0.00003 0.00000 0.00023 0.00023 1.90279 A15 1.92743 0.00003 0.00000 0.00026 0.00026 1.92769 A16 1.89670 -0.00001 0.00000 -0.00017 -0.00017 1.89652 A17 1.89667 -0.00001 0.00000 -0.00004 -0.00004 1.89663 A18 1.89253 -0.00003 0.00000 -0.00023 -0.00023 1.89230 D1 -3.13515 0.00000 0.00000 -0.00092 -0.00092 -3.13607 D2 -1.01575 0.00000 0.00000 -0.00099 -0.00099 -1.01673 D3 0.95621 -0.00002 0.00000 -0.00155 -0.00155 0.95466 D4 -1.02398 0.00000 0.00000 -0.00083 -0.00083 -1.02481 D5 1.09542 0.00000 0.00000 -0.00090 -0.00090 1.09453 D6 3.06738 -0.00002 0.00000 -0.00146 -0.00146 3.06592 D7 1.05347 0.00001 0.00000 -0.00081 -0.00081 1.05266 D8 -3.11031 0.00000 0.00000 -0.00088 -0.00088 -3.11119 D9 -1.13835 -0.00001 0.00000 -0.00145 -0.00145 -1.13980 D10 3.13515 0.00000 0.00000 0.00092 0.00092 3.13607 D11 -1.05347 -0.00001 0.00000 0.00081 0.00081 -1.05266 D12 1.02398 0.00000 0.00000 0.00083 0.00083 1.02481 D13 1.01575 0.00000 0.00000 0.00099 0.00099 1.01673 D14 3.11031 0.00000 0.00000 0.00088 0.00088 3.11119 D15 -1.09542 0.00000 0.00000 0.00090 0.00090 -1.09453 D16 -0.95621 0.00002 0.00000 0.00155 0.00155 -0.95466 D17 1.13835 0.00001 0.00000 0.00145 0.00145 1.13980 D18 -3.06738 0.00002 0.00000 0.00146 0.00146 -3.06592 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001718 0.001800 YES RMS Displacement 0.000653 0.001200 YES Predicted change in Energy=-1.566050D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 -DE/DX = -0.0001 ! ! R2 R(1,9) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0935 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.514 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.979 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0877 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.0887 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0935 -DE/DX = 0.0001 ! ! R10 R(3,6) 1.0908 -DE/DX = 0.0 ! ! A1 A(2,1,9) 111.5517 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.4334 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.0086 -DE/DX = 0.0 ! ! A4 A(9,1,10) 108.6712 -DE/DX = 0.0 ! ! A5 A(9,1,11) 108.6729 -DE/DX = 0.0 ! ! A6 A(10,1,11) 108.4342 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2158 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.9711 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.9847 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.9711 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.9847 -DE/DX = 0.0 ! ! A12 A(7,2,8) 103.2008 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5517 -DE/DX = 0.0 ! ! A14 A(2,3,5) 109.0086 -DE/DX = 0.0 ! ! A15 A(2,3,6) 110.4334 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.6729 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.6712 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.4342 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -179.6311 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -58.1981 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 54.7868 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -58.6699 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) 62.7632 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 175.748 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 60.3594 -DE/DX = 0.0 ! ! D8 D(11,1,2,7) -178.2076 -DE/DX = 0.0 ! ! D9 D(11,1,2,8) -65.2227 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.6311 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -60.3594 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 58.6699 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 58.1981 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 178.2076 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -62.7632 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -54.7868 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) 65.2227 -DE/DX = 0.0 ! ! D18 D(8,2,3,6) -175.748 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-1\Freq\RM062X\6-311+G(2d,p)\C3H7Br1\ZDANOVSKAIA\26- May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-3 11+G(2d,p) Freq\\8. 2-bromopropane\\0,1\C,0.0000384935,-0.0011155651,- 0.000989593\C,0.0030635726,-0.0072726288,1.5130358973\C,1.3956708356,- 0.0011155654,2.107112784\H,1.3661971594,0.0007836406,3.195459452\H,1.9 293989435,-0.8950416672,1.7729096559\H,1.9491017571,0.8768116037,1.771 2321245\Br,-0.9814482917,1.5808862593,2.1648147742\H,-0.5819857286,-0. 8384246557,1.900357564\H,-1.0133875241,0.0007836412,-0.3989027422\H,0. 5253836544,0.876811604,-0.3792937883\H,0.5161445486,-0.8950416668,-0.3 618108283\\Version=EM64L-G09RevD.01\State=1-A'\HF=-2692.6794633\RMSD=1 .157e-09\RMSF=6.501e-05\ZeroPoint=0.0950313\Thermal=0.1003049\Dipole=0 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 26 10:23:25 2017.