Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324264/Gau-8211.inp" -scrdir="/scratch/webmo-13362/324264/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8212. 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. 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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 25-Jan-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; -------------- 2-Bromopropane -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 H 1 B9 2 A8 3 D7 0 Br 1 B10 2 A9 3 D8 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.91 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 D1 120. D2 -120. D3 -180. D4 -180. D5 -60. D6 60. D7 60. D8 -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(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.09 estimate D2E/DX2 ! ! R4 R(1,11) 1.91 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.09 estimate D2E/DX2 ! ! R9 R(6,8) 1.09 estimate D2E/DX2 ! ! R10 R(6,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,11) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(11,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(11,1,2,5) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 180.0 estimate D2E/DX2 ! ! D16 D(11,1,6,7) 60.0 estimate D2E/DX2 ! ! D17 D(11,1,6,8) 180.0 estimate D2E/DX2 ! ! D18 D(11,1,6,9) -60.0 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 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 1 0 -1.451926 0.000000 -1.603333 8 1 0 -1.965757 -0.889981 -0.150000 9 1 0 -1.965757 0.889981 -0.150000 10 1 0 0.513831 -0.889981 -0.363333 11 35 0 0.900383 1.559508 -0.636667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 H 2.163046 3.462461 4.294772 3.737486 3.737486 8 H 2.163046 2.740870 3.737486 3.080995 2.514809 9 H 2.163046 2.740870 3.737486 2.514809 3.080996 10 H 1.090000 2.163046 2.488748 3.059760 2.488748 11 Br 1.910000 2.825001 2.983264 2.983264 3.801526 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 H 2.163046 2.488748 2.488748 3.059760 0.000000 11 Br 2.825001 2.983264 3.801526 2.983264 2.494821 11 11 Br 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 -0.894880 -0.366040 0.000000 2 6 0 -0.894880 -1.255159 -1.257405 3 1 0 -0.894880 -0.625848 -2.147386 4 1 0 -0.004899 -1.884471 -1.257405 5 1 0 -1.784862 -1.884471 -1.257405 6 6 0 -0.894880 -1.255159 1.257405 7 1 0 -0.894880 -0.625848 2.147386 8 1 0 -1.784862 -1.884471 1.257405 9 1 0 -0.004899 -1.884471 1.257405 10 1 0 -1.784862 0.263272 0.000000 11 35 0 0.664628 0.736699 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1519281 2.9883310 2.3577219 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 89 basis functions, 195 primitive gaussians, 89 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 254.2083346019 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= 89 RedAO= T EigKep= 1.06D-03 NBF= 56 33 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 56 33 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=12110559. 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) = -2690.24889368 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0063 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.89237 -61.85492 -56.37553 -56.37177 -56.37177 Alpha occ. eigenvalues -- -10.24358 -10.18669 -10.18668 -8.56677 -6.52026 Alpha occ. eigenvalues -- -6.50801 -6.50795 -2.63611 -2.63253 -2.63248 Alpha occ. eigenvalues -- -2.62274 -2.62273 -0.83345 -0.72937 -0.69635 Alpha occ. eigenvalues -- -0.58226 -0.47319 -0.44777 -0.42335 -0.39906 Alpha occ. eigenvalues -- -0.36592 -0.35374 -0.34930 -0.26947 -0.26737 Alpha virt. eigenvalues -- 0.02455 0.09067 0.13414 0.14719 0.14997 Alpha virt. eigenvalues -- 0.16590 0.18353 0.18908 0.19590 0.22155 Alpha virt. eigenvalues -- 0.29241 0.42772 0.43157 0.45743 0.46314 Alpha virt. eigenvalues -- 0.47448 0.51289 0.52030 0.53247 0.56146 Alpha virt. eigenvalues -- 0.56761 0.66121 0.68093 0.70200 0.75612 Alpha virt. eigenvalues -- 0.80009 0.83145 0.85736 0.88181 0.89074 Alpha virt. eigenvalues -- 0.91547 0.91937 0.95122 0.98104 0.99490 Alpha virt. eigenvalues -- 1.15468 1.41825 1.46252 1.50537 1.55327 Alpha virt. eigenvalues -- 1.62913 1.76328 1.87990 1.90434 1.97613 Alpha virt. eigenvalues -- 2.03231 2.10199 2.22416 2.23250 2.24569 Alpha virt. eigenvalues -- 2.36888 2.39557 2.51594 2.65751 4.12006 Alpha virt. eigenvalues -- 4.27080 4.44319 8.63711 73.15013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938173 0.363103 -0.032570 -0.035386 -0.028391 0.363103 2 C 0.363103 5.131421 0.374188 0.376867 0.357448 -0.055345 3 H -0.032570 0.374188 0.547884 -0.027165 -0.027530 0.005537 4 H -0.035386 0.376867 -0.027165 0.546916 -0.028241 -0.006487 5 H -0.028391 0.357448 -0.027530 -0.028241 0.574474 -0.003529 6 C 0.363103 -0.055345 0.005537 -0.006487 -0.003529 5.131421 7 H -0.032570 0.005537 -0.000199 -0.000011 -0.000084 0.374188 8 H -0.028391 -0.003529 -0.000084 -0.000127 0.003156 0.357448 9 H -0.035386 -0.006487 -0.000011 0.005730 -0.000127 0.376867 10 H 0.376544 -0.046302 -0.003249 0.005411 -0.001716 -0.046302 11 Br 0.272036 -0.064907 0.000140 0.000025 0.005643 -0.064907 7 8 9 10 11 1 C -0.032570 -0.028391 -0.035386 0.376544 0.272036 2 C 0.005537 -0.003529 -0.006487 -0.046302 -0.064907 3 H -0.000199 -0.000084 -0.000011 -0.003249 0.000140 4 H -0.000011 -0.000127 0.005730 0.005411 0.000025 5 H -0.000084 0.003156 -0.000127 -0.001716 0.005643 6 C 0.374188 0.357448 0.376867 -0.046302 -0.064907 7 H 0.547884 -0.027530 -0.027165 -0.003249 0.000140 8 H -0.027530 0.574474 -0.028241 -0.001716 0.005643 9 H -0.027165 -0.028241 0.546916 0.005411 0.000025 10 H -0.003249 -0.001716 0.005411 0.584616 -0.043805 11 Br 0.000140 0.005643 0.000025 -0.043805 35.028918 Mulliken charges: 1 1 C -0.120264 2 C -0.431993 3 H 0.163058 4 H 0.162469 5 H 0.148897 6 C -0.431993 7 H 0.163058 8 H 0.148897 9 H 0.162469 10 H 0.174356 11 Br -0.138952 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054092 2 C 0.042430 6 C 0.042430 11 Br -0.138952 Electronic spatial extent (au): = 546.2651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5032 Y= -1.2175 Z= 0.0000 Tot= 1.9344 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8222 YY= -38.2772 ZZ= -38.5164 XY= 0.5594 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0497 YY= -0.4053 ZZ= -0.6444 XY= 0.5594 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.9210 YYY= 21.3296 ZZZ= 0.0000 XYY= 7.3859 XXY= 8.1328 XXZ= 0.0000 XZZ= 5.9086 YZZ= 7.8356 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.4186 YYYY= -268.8449 ZZZZ= -207.4121 XXXY= -76.3486 XXXZ= 0.0000 YYYX= -80.1996 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1560 XXZZ= -70.8655 YYZZ= -82.0395 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.8052 N-N= 2.542083346019D+02 E-N=-6.916127534034D+03 KE= 2.673440322218D+03 Symmetry A' KE= 2.255127561635D+03 Symmetry A" KE= 4.183127605836D+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 -0.029481073 -0.019477520 0.020846267 2 6 0.007435349 0.001431459 -0.012161967 3 1 0.001193885 0.000250372 0.004844121 4 1 -0.000695608 0.001605497 0.003242478 5 1 -0.001569356 -0.003170478 0.002454450 6 6 0.013944862 0.001431459 -0.002956125 7 1 -0.004169119 0.000250372 -0.002740312 8 1 -0.002837196 -0.003170478 0.000661453 9 1 -0.003288907 0.001605497 -0.000425000 10 1 0.005237427 0.002326830 -0.003703420 11 35 0.014229737 0.016916989 -0.010061944 ------------------------------------------------------------------- Cartesian Forces: Max 0.029481073 RMS 0.009283705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023865166 RMS 0.004455518 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.04556 0.05255 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.08673 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16074 0.17771 0.23246 0.28519 0.28519 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 RFO step: Lambda=-5.90713656D-03 EMin= 2.36824115D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03722994 RMS(Int)= 0.00081361 Iteration 2 RMS(Cart)= 0.00109896 RMS(Int)= 0.00032390 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00032390 ClnCor: largest displacement from symmetrization is 1.52D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00162 0.00000 -0.00556 -0.00556 2.90462 R2 2.91018 -0.00162 0.00000 -0.00556 -0.00556 2.90462 R3 2.05980 0.00181 0.00000 0.00512 0.00512 2.06492 R4 3.60938 0.02387 0.00000 0.12997 0.12997 3.73935 R5 2.05980 0.00274 0.00000 0.00774 0.00774 2.06754 R6 2.05980 0.00272 0.00000 0.00770 0.00770 2.06750 R7 2.05980 0.00414 0.00000 0.01170 0.01170 2.07150 R8 2.05980 0.00274 0.00000 0.00774 0.00774 2.06754 R9 2.05980 0.00414 0.00000 0.01170 0.01170 2.07150 R10 2.05980 0.00272 0.00000 0.00770 0.00770 2.06750 A1 1.91063 0.00804 0.00000 0.05585 0.05475 1.96538 A2 1.91063 -0.00159 0.00000 0.00020 -0.00034 1.91030 A3 1.91063 -0.00109 0.00000 0.00789 0.00684 1.91747 A4 1.91063 -0.00159 0.00000 0.00020 -0.00034 1.91030 A5 1.91063 -0.00109 0.00000 0.00789 0.00684 1.91747 A6 1.91063 -0.00267 0.00000 -0.07203 -0.07201 1.83862 A7 1.91063 0.00543 0.00000 0.03440 0.03417 1.94481 A8 1.91063 0.00244 0.00000 0.01446 0.01428 1.92491 A9 1.91063 0.00015 0.00000 -0.00053 -0.00055 1.91008 A10 1.91063 -0.00358 0.00000 -0.01875 -0.01911 1.89152 A11 1.91063 -0.00273 0.00000 -0.01600 -0.01607 1.89457 A12 1.91063 -0.00171 0.00000 -0.01358 -0.01356 1.89707 A13 1.91063 0.00543 0.00000 0.03440 0.03417 1.94481 A14 1.91063 0.00015 0.00000 -0.00053 -0.00055 1.91008 A15 1.91063 0.00244 0.00000 0.01446 0.01428 1.92491 A16 1.91063 -0.00273 0.00000 -0.01600 -0.01607 1.89457 A17 1.91063 -0.00358 0.00000 -0.01875 -0.01911 1.89152 A18 1.91063 -0.00171 0.00000 -0.01358 -0.01356 1.89707 D1 3.14159 -0.00038 0.00000 -0.00062 -0.00078 3.14082 D2 -1.04720 0.00006 0.00000 0.00634 0.00636 -1.04084 D3 1.04720 -0.00045 0.00000 -0.00176 -0.00187 1.04533 D4 1.04720 -0.00238 0.00000 -0.03519 -0.03536 1.01184 D5 -3.14159 -0.00194 0.00000 -0.02823 -0.02822 3.11337 D6 -1.04720 -0.00245 0.00000 -0.03634 -0.03645 -1.08365 D7 -1.04720 0.00254 0.00000 0.04808 0.04818 -0.99902 D8 1.04720 0.00298 0.00000 0.05503 0.05531 1.10251 D9 3.14159 0.00247 0.00000 0.04693 0.04708 -3.09451 D10 3.14159 0.00038 0.00000 0.00062 0.00078 -3.14082 D11 -1.04720 0.00045 0.00000 0.00176 0.00187 -1.04533 D12 1.04720 -0.00006 0.00000 -0.00634 -0.00636 1.04084 D13 -1.04720 0.00238 0.00000 0.03519 0.03536 -1.01184 D14 1.04720 0.00245 0.00000 0.03634 0.03645 1.08365 D15 3.14159 0.00194 0.00000 0.02823 0.02822 -3.11337 D16 1.04720 -0.00254 0.00000 -0.04808 -0.04818 0.99902 D17 3.14159 -0.00247 0.00000 -0.04693 -0.04708 3.09451 D18 -1.04720 -0.00298 0.00000 -0.05503 -0.05531 -1.10251 Item Value Threshold Converged? Maximum Force 0.023865 0.000450 NO RMS Force 0.004456 0.000300 NO Maximum Displacement 0.104334 0.001800 NO RMS Displacement 0.036753 0.001200 NO Predicted change in Energy=-3.126787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028354 0.002326 0.020049 2 6 0 0.013722 -0.001374 1.556527 3 1 0 1.042739 0.000550 1.928232 4 1 0 -0.497569 0.881256 1.952176 5 1 0 -0.491452 -0.898359 1.933164 6 6 0 -1.462933 -0.001374 -0.531779 7 1 0 -1.470375 0.000550 -1.625847 8 1 0 -1.986422 -0.898359 -0.181043 9 1 0 -2.006386 0.881256 -0.181613 10 1 0 0.510285 -0.868773 -0.360826 11 35 0 0.955594 1.571828 -0.675707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537058 0.000000 3 H 2.188242 1.094095 0.000000 4 H 2.173890 1.094072 1.774476 0.000000 5 H 2.164649 1.096193 1.778146 1.779728 0.000000 6 C 1.537058 2.557642 3.511417 2.807312 2.797196 7 H 2.188242 3.511417 4.352840 3.811069 3.799064 8 H 2.164649 2.797196 3.799064 3.151878 2.589364 9 H 2.173890 2.807312 3.811069 2.613347 3.151878 10 H 1.092708 2.162220 2.505796 3.070562 2.503347 11 Br 1.978779 2.888763 3.042533 3.081289 3.873238 6 7 8 9 10 6 C 0.000000 7 H 1.094095 0.000000 8 H 1.096193 1.778146 0.000000 9 H 1.094072 1.774476 1.779728 0.000000 10 H 2.162220 2.505796 2.503347 3.070562 0.000000 11 Br 2.888763 3.042533 3.873238 3.081289 2.500796 11 11 Br 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 -0.897597 -0.440366 0.000000 2 6 0 -0.897597 -1.293106 -1.278821 3 1 0 -0.898388 -0.667518 -2.176420 4 1 0 -0.012172 -1.935165 -1.306674 5 1 0 -1.791841 -1.926916 -1.294682 6 6 0 -0.897597 -1.293106 1.278821 7 1 0 -0.898388 -0.667518 2.176420 8 1 0 -1.791841 -1.926916 1.294682 9 1 0 -0.012172 -1.935165 1.306674 10 1 0 -1.771551 0.215543 0.000000 11 35 0 0.666660 0.771518 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9477310 2.8497391 2.2462435 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 89 basis functions, 195 primitive gaussians, 89 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 249.2373145211 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= 89 RedAO= T EigKep= 1.06D-03 NBF= 56 33 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 56 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/324264/Gau-8212.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000000 0.000000 -0.009117 Ang= -1.04 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") ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12110559. 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) = -2690.25223200 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0063 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 -0.011194994 -0.010569002 0.007916056 2 6 0.001756113 0.003448737 -0.007193713 3 1 -0.000314395 -0.000087726 -0.000311607 4 1 -0.000333700 0.000011053 0.001057841 5 1 -0.000503465 -0.000520045 0.000047491 6 6 0.007367669 0.003448737 0.000742226 7 1 0.000188988 -0.000087726 0.000400283 8 1 -0.000212597 -0.000520045 0.000458841 9 1 -0.001108575 0.000011053 -0.000037999 10 1 0.002543225 0.002614131 -0.001798331 11 35 0.001811733 0.002250835 -0.001281088 ------------------------------------------------------------------- Cartesian Forces: Max 0.011194994 RMS 0.003748116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006386599 RMS 0.001619102 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.34D-03 DEPred=-3.13D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 5.0454D-01 6.8517D-01 Trust test= 1.07D+00 RLast= 2.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.03603 0.05118 0.05457 Eigenvalues --- 0.05458 0.05640 0.05655 0.09339 0.14872 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16320 Eigenvalues --- 0.16927 0.16932 0.22973 0.28519 0.30498 Eigenvalues --- 0.34732 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35324 RFO step: Lambda=-1.02732049D-03 EMin= 2.36824115D-03 Quartic linear search produced a step of 0.24702. Iteration 1 RMS(Cart)= 0.01535097 RMS(Int)= 0.00055319 Iteration 2 RMS(Cart)= 0.00057342 RMS(Int)= 0.00037649 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00037649 ClnCor: largest displacement from symmetrization is 5.98D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90462 -0.00639 -0.00137 -0.02732 -0.02870 2.87592 R2 2.90462 -0.00639 -0.00137 -0.02732 -0.02870 2.87592 R3 2.06492 -0.00020 0.00126 -0.00111 0.00015 2.06507 R4 3.73935 0.00313 0.03211 0.01252 0.04462 3.78397 R5 2.06754 -0.00040 0.00191 -0.00204 -0.00013 2.06741 R6 2.06750 0.00055 0.00190 0.00135 0.00325 2.07075 R7 2.07150 0.00067 0.00289 0.00147 0.00437 2.07587 R8 2.06754 -0.00040 0.00191 -0.00204 -0.00013 2.06741 R9 2.07150 0.00067 0.00289 0.00147 0.00437 2.07587 R10 2.06750 0.00055 0.00190 0.00135 0.00325 2.07075 A1 1.96538 0.00161 0.01352 0.01147 0.02387 1.98925 A2 1.91030 0.00055 -0.00008 0.02690 0.02538 1.93568 A3 1.91747 -0.00092 0.00169 -0.01728 -0.01553 1.90195 A4 1.91030 0.00055 -0.00008 0.02690 0.02538 1.93568 A5 1.91747 -0.00092 0.00169 -0.01728 -0.01553 1.90195 A6 1.83862 -0.00104 -0.01779 -0.03323 -0.05063 1.78799 A7 1.94481 -0.00041 0.00844 -0.00524 0.00311 1.94791 A8 1.92491 0.00147 0.00353 0.01171 0.01516 1.94007 A9 1.91008 -0.00053 -0.00014 -0.00568 -0.00581 1.90427 A10 1.89152 -0.00030 -0.00472 0.00217 -0.00271 1.88881 A11 1.89457 0.00026 -0.00397 0.00050 -0.00348 1.89109 A12 1.89707 -0.00051 -0.00335 -0.00355 -0.00687 1.89020 A13 1.94481 -0.00041 0.00844 -0.00524 0.00311 1.94791 A14 1.91008 -0.00053 -0.00014 -0.00568 -0.00581 1.90427 A15 1.92491 0.00147 0.00353 0.01171 0.01516 1.94007 A16 1.89457 0.00026 -0.00397 0.00050 -0.00348 1.89109 A17 1.89152 -0.00030 -0.00472 0.00217 -0.00271 1.88881 A18 1.89707 -0.00051 -0.00335 -0.00355 -0.00687 1.89020 D1 3.14082 0.00077 -0.00019 0.03020 0.03020 -3.11217 D2 -1.04084 0.00111 0.00157 0.03735 0.03920 -1.00163 D3 1.04533 0.00106 -0.00046 0.03664 0.03639 1.08172 D4 1.01184 -0.00142 -0.00873 -0.03106 -0.04011 0.97173 D5 3.11337 -0.00108 -0.00697 -0.02390 -0.03111 3.08226 D6 -1.08365 -0.00113 -0.00900 -0.02462 -0.03393 -1.11758 D7 -0.99902 0.00003 0.01190 0.00336 0.01528 -0.98375 D8 1.10251 0.00037 0.01366 0.01051 0.02428 1.12679 D9 -3.09451 0.00032 0.01163 0.00979 0.02147 -3.07305 D10 -3.14082 -0.00077 0.00019 -0.03020 -0.03020 3.11217 D11 -1.04533 -0.00106 0.00046 -0.03664 -0.03639 -1.08172 D12 1.04084 -0.00111 -0.00157 -0.03735 -0.03920 1.00163 D13 -1.01184 0.00142 0.00873 0.03106 0.04011 -0.97173 D14 1.08365 0.00113 0.00900 0.02462 0.03393 1.11758 D15 -3.11337 0.00108 0.00697 0.02390 0.03111 -3.08226 D16 0.99902 -0.00003 -0.01190 -0.00336 -0.01528 0.98375 D17 3.09451 -0.00032 -0.01163 -0.00979 -0.02147 3.07305 D18 -1.10251 -0.00037 -0.01366 -0.01051 -0.02428 -1.12679 Item Value Threshold Converged? Maximum Force 0.006387 0.000450 NO RMS Force 0.001619 0.000300 NO Maximum Displacement 0.040971 0.001800 NO RMS Displacement 0.015299 0.001200 NO Predicted change in Energy=-5.846517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047462 -0.019355 0.033561 2 6 0 0.012562 0.001689 1.554103 3 1 0 1.044772 0.015537 1.916383 4 1 0 -0.504196 0.879423 1.958220 5 1 0 -0.479421 -0.898965 1.945872 6 6 0 -1.461035 0.001689 -0.529878 7 1 0 -1.458526 0.015537 -1.623815 8 1 0 -1.994393 -0.898965 -0.196621 9 1 0 -2.014293 0.879423 -0.177379 10 1 0 0.519635 -0.863029 -0.367438 11 35 0 0.961205 1.556546 -0.679675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521873 0.000000 3 H 2.176973 1.094027 0.000000 4 H 2.172722 1.095795 1.774078 0.000000 5 H 2.148776 1.098503 1.777737 1.778603 0.000000 6 C 1.521873 2.552346 3.501922 2.806526 2.811420 7 H 2.176973 3.501922 4.335839 3.806313 3.812824 8 H 2.148776 2.811420 3.812824 3.166495 2.624008 9 H 2.172722 2.806526 3.806313 2.615564 3.166495 10 H 1.092788 2.167298 2.502695 3.081079 2.520081 11 Br 2.002393 2.882233 3.020134 3.092633 3.872782 6 7 8 9 10 6 C 0.000000 7 H 1.094027 0.000000 8 H 1.098503 1.777737 0.000000 9 H 1.095795 1.774078 1.778603 0.000000 10 H 2.167298 2.502695 2.520081 3.081079 0.000000 11 Br 2.882233 3.020134 3.872782 3.092633 2.479278 11 11 Br 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 -0.449950 -0.917179 0.000000 2 6 0 0.065554 -1.566589 -1.276173 3 1 0 -0.304612 -1.052138 -2.167920 4 1 0 1.160883 -1.561882 -1.307782 5 1 0 -0.276078 -2.610003 -1.312004 6 6 0 0.065554 -1.566589 1.276173 7 1 0 -0.304612 -1.052138 2.167920 8 1 0 -0.276078 -2.610003 1.312004 9 1 0 1.160883 -1.561882 1.307782 10 1 0 -1.541720 -0.870002 0.000000 11 35 0 0.065554 1.017720 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9643880 2.8501977 2.2479966 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 89 basis functions, 195 primitive gaussians, 89 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 249.1205993745 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= 89 RedAO= T EigKep= 1.06D-03 NBF= 56 33 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 56 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/324264/Gau-8212.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.948004 0.000000 0.000000 -0.318258 Ang= -37.12 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") ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12110559. 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) = -2690.25282944 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0063 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 -0.000125937 -0.001096909 0.000089051 2 6 0.000200171 0.000120541 0.000138289 3 1 -0.000335414 -0.000239731 -0.000388163 4 1 0.000121173 -0.000514193 -0.000562670 5 1 -0.000013172 0.000252359 0.000348833 6 6 -0.000063656 0.000120541 -0.000234820 7 1 0.000254159 -0.000239731 0.000445620 8 1 -0.000333273 0.000252359 -0.000103859 9 1 0.000570881 -0.000514193 0.000073313 10 1 -0.000720206 0.000346444 0.000509263 11 35 0.000445274 0.001512515 -0.000314856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512515 RMS 0.000462580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001525061 RMS 0.000414217 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 Update second derivatives using D2CorX and points 1 2 3 DE= -5.97D-04 DEPred=-5.85D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9159D-01 Trust test= 1.02D+00 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.03411 0.05142 0.05374 Eigenvalues --- 0.05375 0.05633 0.05654 0.09853 0.13378 Eigenvalues --- 0.16000 0.16000 0.16000 0.16110 0.16498 Eigenvalues --- 0.16589 0.17065 0.22775 0.28519 0.30877 Eigenvalues --- 0.34725 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34949 0.35490 RFO step: Lambda=-6.67846555D-05 EMin= 2.36824115D-03 Quartic linear search produced a step of 0.00502. Iteration 1 RMS(Cart)= 0.01292206 RMS(Int)= 0.00008504 Iteration 2 RMS(Cart)= 0.00009372 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 ClnCor: largest displacement from symmetrization is 5.93D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87592 -0.00047 -0.00014 -0.00293 -0.00308 2.87284 R2 2.87592 -0.00047 -0.00014 -0.00293 -0.00308 2.87284 R3 2.06507 -0.00083 0.00000 -0.00233 -0.00233 2.06274 R4 3.78397 0.00153 0.00022 0.01206 0.01228 3.79625 R5 2.06741 -0.00045 0.00000 -0.00121 -0.00121 2.06620 R6 2.07075 -0.00068 0.00002 -0.00173 -0.00171 2.06904 R7 2.07587 -0.00008 0.00002 0.00010 0.00012 2.07599 R8 2.06741 -0.00045 0.00000 -0.00121 -0.00121 2.06620 R9 2.07587 -0.00008 0.00002 0.00010 0.00012 2.07599 R10 2.07075 -0.00068 0.00002 -0.00173 -0.00171 2.06904 A1 1.98925 0.00039 0.00012 0.00163 0.00174 1.99099 A2 1.93568 -0.00017 0.00013 -0.00008 0.00004 1.93572 A3 1.90195 -0.00024 -0.00008 -0.00261 -0.00269 1.89926 A4 1.93568 -0.00017 0.00013 -0.00008 0.00004 1.93572 A5 1.90195 -0.00024 -0.00008 -0.00261 -0.00269 1.89926 A6 1.78799 0.00043 -0.00025 0.00380 0.00355 1.79154 A7 1.94791 -0.00035 0.00002 -0.00159 -0.00158 1.94634 A8 1.94007 -0.00054 0.00008 -0.00295 -0.00288 1.93720 A9 1.90427 0.00071 -0.00003 0.00443 0.00440 1.90867 A10 1.88881 0.00044 -0.00001 0.00199 0.00198 1.89078 A11 1.89109 -0.00012 -0.00002 -0.00038 -0.00040 1.89069 A12 1.89020 -0.00012 -0.00003 -0.00149 -0.00152 1.88868 A13 1.94791 -0.00035 0.00002 -0.00159 -0.00158 1.94634 A14 1.90427 0.00071 -0.00003 0.00443 0.00440 1.90867 A15 1.94007 -0.00054 0.00008 -0.00295 -0.00288 1.93720 A16 1.89109 -0.00012 -0.00002 -0.00038 -0.00040 1.89069 A17 1.88881 0.00044 -0.00001 0.00199 0.00198 1.89078 A18 1.89020 -0.00012 -0.00003 -0.00149 -0.00152 1.88868 D1 -3.11217 0.00004 0.00015 -0.01902 -0.01886 -3.13103 D2 -1.00163 -0.00001 0.00020 -0.01961 -0.01941 -1.02104 D3 1.08172 -0.00005 0.00018 -0.02044 -0.02026 1.06146 D4 0.97173 0.00012 -0.00020 -0.02015 -0.02035 0.95137 D5 3.08226 0.00006 -0.00016 -0.02074 -0.02090 3.06136 D6 -1.11758 0.00002 -0.00017 -0.02157 -0.02175 -1.13932 D7 -0.98375 -0.00017 0.00008 -0.02320 -0.02312 -1.00687 D8 1.12679 -0.00023 0.00012 -0.02380 -0.02367 1.10312 D9 -3.07305 -0.00026 0.00011 -0.02463 -0.02452 -3.09757 D10 3.11217 -0.00004 -0.00015 0.01902 0.01886 3.13103 D11 -1.08172 0.00005 -0.00018 0.02044 0.02026 -1.06146 D12 1.00163 0.00001 -0.00020 0.01961 0.01941 1.02104 D13 -0.97173 -0.00012 0.00020 0.02015 0.02035 -0.95137 D14 1.11758 -0.00002 0.00017 0.02157 0.02175 1.13932 D15 -3.08226 -0.00006 0.00016 0.02074 0.02090 -3.06136 D16 0.98375 0.00017 -0.00008 0.02320 0.02312 1.00687 D17 3.07305 0.00026 -0.00011 0.02463 0.02452 3.09757 D18 -1.12679 0.00023 -0.00012 0.02380 0.02367 -1.10312 Item Value Threshold Converged? Maximum Force 0.001525 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.036451 0.001800 NO RMS Displacement 0.012927 0.001200 NO Predicted change in Energy=-3.372818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048132 -0.017990 0.034035 2 6 0 0.013065 -0.001618 1.552958 3 1 0 1.045555 -0.003450 1.912754 4 1 0 -0.490637 0.882899 1.956311 5 1 0 -0.491799 -0.894021 1.947388 6 6 0 -1.459788 -0.001618 -0.529971 7 1 0 -1.454844 -0.003450 -1.623343 8 1 0 -1.999948 -0.894021 -0.185456 9 1 0 -2.007973 0.882899 -0.189526 10 1 0 0.523029 -0.855938 -0.369837 11 35 0 0.950321 1.575835 -0.671978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520244 0.000000 3 H 2.173925 1.093385 0.000000 4 H 2.168538 1.094888 1.774091 0.000000 5 H 2.150626 1.098566 1.777013 1.776943 0.000000 6 C 1.520244 2.551056 3.499093 2.811266 2.805475 7 H 2.173925 3.499093 4.330818 3.811723 3.804037 8 H 2.150626 2.805475 3.804037 3.165854 2.612190 9 H 2.168538 2.811266 3.811723 2.628103 3.165854 10 H 1.091556 2.164963 2.491986 3.076043 2.529992 11 Br 2.008891 2.883947 3.030521 3.076430 3.878271 6 7 8 9 10 6 C 0.000000 7 H 1.093385 0.000000 8 H 1.098566 1.777013 0.000000 9 H 1.094888 1.774091 1.776943 0.000000 10 H 2.164963 2.491986 2.529992 3.076043 0.000000 11 Br 2.883947 3.030521 3.878271 3.076430 2.487446 11 11 Br 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 -0.451727 -0.922096 0.000000 2 6 0 0.065600 -1.567496 -1.275528 3 1 0 -0.323300 -1.065141 -2.165409 4 1 0 1.159428 -1.538542 -1.314051 5 1 0 -0.251347 -2.618903 -1.306095 6 6 0 0.065600 -1.567496 1.275528 7 1 0 -0.323300 -1.065141 2.165409 8 1 0 -0.251347 -2.618903 1.306095 9 1 0 1.159428 -1.538542 1.314051 10 1 0 -1.542422 -0.878760 0.000000 11 35 0 0.065600 1.019042 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9707426 2.8435435 2.2445363 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 89 basis functions, 195 primitive gaussians, 89 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 248.9347219552 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= 89 RedAO= T EigKep= 1.06D-03 NBF= 56 33 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 56 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/324264/Gau-8212.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000858 Ang= -0.10 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") ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12110559. 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) = -2690.25285677 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0063 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 0.000286757 -0.000358960 -0.000202768 2 6 0.000092815 0.000231078 0.000515081 3 1 0.000005990 0.000009915 -0.000051263 4 1 -0.000035856 -0.000086004 -0.000041622 5 1 0.000071538 0.000071681 -0.000049049 6 6 -0.000454685 0.000231078 -0.000259200 7 1 0.000050327 0.000009915 0.000011440 8 1 0.000070090 0.000071681 -0.000051097 9 1 0.000027290 -0.000086004 0.000047680 10 1 0.000040792 0.000041712 -0.000028845 11 35 -0.000155058 -0.000136092 0.000109642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515081 RMS 0.000175580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381014 RMS 0.000112869 Search for a local minimum. Step number 4 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 4 DE= -2.73D-05 DEPred=-3.37D-05 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 9.28D-02 DXNew= 8.4853D-01 2.7842D-01 Trust test= 8.10D-01 RLast= 9.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00290 0.03205 0.05001 0.05387 Eigenvalues --- 0.05391 0.05618 0.05648 0.09872 0.14286 Eigenvalues --- 0.15718 0.16000 0.16000 0.16000 0.16127 Eigenvalues --- 0.16931 0.17058 0.22679 0.28519 0.31568 Eigenvalues --- 0.34645 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34842 0.35211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.47713925D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86476 0.13524 Iteration 1 RMS(Cart)= 0.00441579 RMS(Int)= 0.00001100 Iteration 2 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 1.36D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87284 0.00038 0.00042 0.00074 0.00115 2.87400 R2 2.87284 0.00038 0.00042 0.00074 0.00115 2.87400 R3 2.06274 0.00000 0.00031 -0.00048 -0.00016 2.06258 R4 3.79625 -0.00022 -0.00166 0.00122 -0.00044 3.79581 R5 2.06620 -0.00001 0.00016 -0.00027 -0.00011 2.06609 R6 2.06904 -0.00007 0.00023 -0.00054 -0.00031 2.06873 R7 2.07599 -0.00011 -0.00002 -0.00027 -0.00029 2.07570 R8 2.06620 -0.00001 0.00016 -0.00027 -0.00011 2.06609 R9 2.07599 -0.00011 -0.00002 -0.00027 -0.00029 2.07570 R10 2.06904 -0.00007 0.00023 -0.00054 -0.00031 2.06873 A1 1.99099 0.00026 -0.00024 0.00114 0.00090 1.99189 A2 1.93572 -0.00003 -0.00001 0.00093 0.00092 1.93664 A3 1.89926 -0.00015 0.00036 -0.00195 -0.00158 1.89767 A4 1.93572 -0.00003 -0.00001 0.00093 0.00092 1.93664 A5 1.89926 -0.00015 0.00036 -0.00195 -0.00158 1.89767 A6 1.79154 0.00006 -0.00048 0.00069 0.00021 1.79175 A7 1.94634 -0.00006 0.00021 -0.00061 -0.00040 1.94594 A8 1.93720 -0.00001 0.00039 -0.00075 -0.00036 1.93684 A9 1.90867 0.00000 -0.00060 0.00087 0.00027 1.90894 A10 1.89078 0.00005 -0.00027 0.00082 0.00056 1.89134 A11 1.89069 0.00003 0.00005 0.00001 0.00006 1.89075 A12 1.88868 0.00000 0.00021 -0.00033 -0.00012 1.88856 A13 1.94634 -0.00006 0.00021 -0.00061 -0.00040 1.94594 A14 1.90867 0.00000 -0.00060 0.00087 0.00027 1.90894 A15 1.93720 -0.00001 0.00039 -0.00075 -0.00036 1.93684 A16 1.89069 0.00003 0.00005 0.00001 0.00006 1.89075 A17 1.89078 0.00005 -0.00027 0.00082 0.00056 1.89134 A18 1.88868 0.00000 0.00021 -0.00033 -0.00012 1.88856 D1 -3.13103 0.00010 0.00255 0.00590 0.00845 -3.12258 D2 -1.02104 0.00012 0.00263 0.00602 0.00864 -1.01240 D3 1.06146 0.00011 0.00274 0.00571 0.00845 1.06990 D4 0.95137 -0.00004 0.00275 0.00296 0.00571 0.95709 D5 3.06136 -0.00003 0.00283 0.00308 0.00591 3.06727 D6 -1.13932 -0.00004 0.00294 0.00277 0.00571 -1.13361 D7 -1.00687 -0.00002 0.00313 0.00273 0.00586 -1.00101 D8 1.10312 0.00000 0.00320 0.00285 0.00605 1.10917 D9 -3.09757 -0.00001 0.00332 0.00253 0.00585 -3.09172 D10 3.13103 -0.00010 -0.00255 -0.00590 -0.00845 3.12258 D11 -1.06146 -0.00011 -0.00274 -0.00571 -0.00845 -1.06990 D12 1.02104 -0.00012 -0.00263 -0.00602 -0.00864 1.01240 D13 -0.95137 0.00004 -0.00275 -0.00296 -0.00571 -0.95709 D14 1.13932 0.00004 -0.00294 -0.00277 -0.00571 1.13361 D15 -3.06136 0.00003 -0.00283 -0.00308 -0.00591 -3.06727 D16 1.00687 0.00002 -0.00313 -0.00273 -0.00586 1.00101 D17 3.09757 0.00001 -0.00332 -0.00253 -0.00585 3.09172 D18 -1.10312 0.00000 -0.00320 -0.00285 -0.00605 -1.10917 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.012590 0.001800 NO RMS Displacement 0.004416 0.001200 NO Predicted change in Energy=-3.034320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048499 -0.020691 0.034294 2 6 0 0.013467 -0.000923 1.553757 3 1 0 1.046238 0.003212 1.912553 4 1 0 -0.494681 0.881723 1.955183 5 1 0 -0.486518 -0.894861 1.950499 6 6 0 -1.460407 -0.000923 -0.530616 7 1 0 -1.454426 0.003212 -1.623921 8 1 0 -2.001121 -0.894861 -0.191473 9 1 0 -2.008258 0.881723 -0.185338 10 1 0 0.521651 -0.859562 -0.368863 11 35 0 0.951402 1.571477 -0.672743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520854 0.000000 3 H 2.174138 1.093329 0.000000 4 H 2.168697 1.094725 1.774270 0.000000 5 H 2.151249 1.098415 1.776884 1.776609 0.000000 6 C 1.520854 2.552825 3.500337 2.809073 2.811319 7 H 2.174138 3.500337 4.331278 3.808264 3.810493 8 H 2.151249 2.811319 3.810493 3.167609 2.623369 9 H 2.168697 2.809073 3.808264 2.621593 3.167609 10 H 1.091472 2.166097 2.494880 3.076718 2.529247 11 Br 2.008658 2.882614 3.025261 3.077810 3.877091 6 7 8 9 10 6 C 0.000000 7 H 1.093329 0.000000 8 H 1.098415 1.776884 0.000000 9 H 1.094725 1.774270 1.776609 0.000000 10 H 2.166097 2.494880 2.529247 3.076718 0.000000 11 Br 2.882614 3.025261 3.877091 3.077810 2.487364 11 11 Br 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 -0.452875 -0.922218 0.000000 2 6 0 0.065732 -1.566279 -1.276412 3 1 0 -0.317972 -1.058918 -2.165639 4 1 0 1.159659 -1.542533 -1.310796 5 1 0 -0.256034 -2.615916 -1.311685 6 6 0 0.065732 -1.566279 1.276412 7 1 0 -0.317972 -1.058918 2.165639 8 1 0 -0.256034 -2.615916 1.311685 9 1 0 1.159659 -1.542533 1.310796 10 1 0 -1.543466 -0.878362 0.000000 11 35 0 0.065732 1.018336 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9603250 2.8469743 2.2461351 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 89 basis functions, 195 primitive gaussians, 89 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 248.9751174159 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= 89 RedAO= T EigKep= 1.06D-03 NBF= 56 33 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 56 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/324264/Gau-8212.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000190 Ang= 0.02 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") Keep R1 ints in memory in symmetry-blocked form, NReq=12110559. 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) = -2690.25285995 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0063 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 0.000044134 0.000028086 -0.000031207 2 6 0.000003538 0.000003106 0.000104804 3 1 0.000010948 -0.000010777 -0.000029441 4 1 -0.000014959 0.000022300 -0.000012907 5 1 0.000001215 -0.000016161 -0.000017425 6 6 -0.000097631 0.000003106 -0.000038270 7 1 0.000031407 -0.000010777 -0.000000508 8 1 0.000016834 -0.000016161 0.000004663 9 1 0.000007183 0.000022300 0.000018406 10 1 0.000016364 -0.000018018 -0.000011571 11 35 -0.000019031 -0.000007002 0.000013457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104804 RMS 0.000031215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045451 RMS 0.000018110 Search for a local minimum. Step number 5 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 4 5 DE= -3.18D-06 DEPred=-3.03D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 8.4853D-01 8.7853D-02 Trust test= 1.05D+00 RLast= 2.93D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00307 0.03292 0.04939 0.05387 Eigenvalues --- 0.05393 0.05619 0.05646 0.09890 0.14147 Eigenvalues --- 0.15201 0.16000 0.16000 0.16000 0.16203 Eigenvalues --- 0.16954 0.17051 0.22463 0.28519 0.31104 Eigenvalues --- 0.34788 0.34813 0.34813 0.34813 0.34821 Eigenvalues --- 0.34871 0.35157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.69930701D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00853 -0.00660 -0.00192 Iteration 1 RMS(Cart)= 0.00030822 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.26D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87400 0.00005 0.00000 0.00023 0.00023 2.87423 R2 2.87400 0.00005 0.00000 0.00023 0.00023 2.87423 R3 2.06258 0.00003 -0.00001 0.00009 0.00008 2.06266 R4 3.79581 -0.00002 0.00002 -0.00024 -0.00022 3.79559 R5 2.06609 0.00000 0.00000 0.00001 0.00000 2.06609 R6 2.06873 0.00002 -0.00001 0.00006 0.00005 2.06878 R7 2.07570 0.00001 0.00000 0.00001 0.00000 2.07571 R8 2.06609 0.00000 0.00000 0.00001 0.00000 2.06609 R9 2.07570 0.00001 0.00000 0.00001 0.00000 2.07571 R10 2.06873 0.00002 -0.00001 0.00006 0.00005 2.06878 A1 1.99189 0.00002 0.00001 0.00002 0.00003 1.99193 A2 1.93664 0.00000 0.00001 -0.00003 -0.00002 1.93662 A3 1.89767 -0.00001 -0.00002 -0.00004 -0.00005 1.89762 A4 1.93664 0.00000 0.00001 -0.00003 -0.00002 1.93662 A5 1.89767 -0.00001 -0.00002 -0.00004 -0.00005 1.89762 A6 1.79175 0.00001 0.00001 0.00011 0.00012 1.79187 A7 1.94594 -0.00004 -0.00001 -0.00026 -0.00027 1.94567 A8 1.93684 -0.00002 -0.00001 -0.00011 -0.00012 1.93672 A9 1.90894 -0.00002 0.00001 -0.00011 -0.00010 1.90884 A10 1.89134 0.00003 0.00001 0.00021 0.00022 1.89156 A11 1.89075 0.00002 0.00000 0.00008 0.00008 1.89083 A12 1.88856 0.00002 0.00000 0.00021 0.00021 1.88877 A13 1.94594 -0.00004 -0.00001 -0.00026 -0.00027 1.94567 A14 1.90894 -0.00002 0.00001 -0.00011 -0.00010 1.90884 A15 1.93684 -0.00002 -0.00001 -0.00011 -0.00012 1.93672 A16 1.89075 0.00002 0.00000 0.00008 0.00008 1.89083 A17 1.89134 0.00003 0.00001 0.00021 0.00022 1.89156 A18 1.88856 0.00002 0.00000 0.00021 0.00021 1.88877 D1 -3.12258 0.00000 0.00004 -0.00053 -0.00050 -3.12308 D2 -1.01240 0.00000 0.00004 -0.00052 -0.00048 -1.01288 D3 1.06990 0.00001 0.00003 -0.00039 -0.00036 1.06954 D4 0.95709 0.00000 0.00001 -0.00049 -0.00048 0.95660 D5 3.06727 0.00000 0.00001 -0.00048 -0.00047 3.06680 D6 -1.13361 0.00000 0.00001 -0.00035 -0.00035 -1.13396 D7 -1.00101 -0.00001 0.00001 -0.00059 -0.00058 -1.00160 D8 1.10917 0.00000 0.00001 -0.00057 -0.00057 1.10860 D9 -3.09172 0.00000 0.00000 -0.00045 -0.00044 -3.09216 D10 3.12258 0.00000 -0.00004 0.00053 0.00050 3.12308 D11 -1.06990 -0.00001 -0.00003 0.00039 0.00036 -1.06954 D12 1.01240 0.00000 -0.00004 0.00052 0.00048 1.01288 D13 -0.95709 0.00000 -0.00001 0.00049 0.00048 -0.95660 D14 1.13361 0.00000 -0.00001 0.00035 0.00035 1.13396 D15 -3.06727 0.00000 -0.00001 0.00048 0.00047 -3.06680 D16 1.00101 0.00001 -0.00001 0.00059 0.00058 1.00160 D17 3.09172 0.00000 0.00000 0.00045 0.00044 3.09216 D18 -1.10917 0.00000 -0.00001 0.00057 0.00057 -1.10860 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000857 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-5.237253D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5209 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5209 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,11) 2.0087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0947 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0984 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0984 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.127 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.9614 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.7287 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.9614 -DE/DX = 0.0 ! ! A5 A(6,1,11) 108.7287 -DE/DX = 0.0 ! ! A6 A(10,1,11) 102.6596 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4941 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.9727 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.3744 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.3658 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.3319 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2065 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.4941 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.3744 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.9727 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.3319 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.3658 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2065 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.9106 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -58.0063 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.3009 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 54.8371 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 175.7415 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -64.9513 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -57.3538 -DE/DX = 0.0 ! ! D8 D(11,1,2,4) 63.5505 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) -177.1423 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 178.9106 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -61.3009 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 58.0063 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -54.8371 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 64.9513 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -175.7415 -DE/DX = 0.0 ! ! D16 D(11,1,6,7) 57.3538 -DE/DX = 0.0 ! ! D17 D(11,1,6,8) 177.1423 -DE/DX = 0.0 ! ! D18 D(11,1,6,9) -63.5505 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048499 -0.020691 0.034294 2 6 0 0.013467 -0.000923 1.553757 3 1 0 1.046238 0.003212 1.912553 4 1 0 -0.494681 0.881723 1.955183 5 1 0 -0.486518 -0.894861 1.950499 6 6 0 -1.460407 -0.000923 -0.530616 7 1 0 -1.454426 0.003212 -1.623921 8 1 0 -2.001121 -0.894861 -0.191473 9 1 0 -2.008258 0.881723 -0.185338 10 1 0 0.521651 -0.859562 -0.368863 11 35 0 0.951402 1.571477 -0.672743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520854 0.000000 3 H 2.174138 1.093329 0.000000 4 H 2.168697 1.094725 1.774270 0.000000 5 H 2.151249 1.098415 1.776884 1.776609 0.000000 6 C 1.520854 2.552825 3.500337 2.809073 2.811319 7 H 2.174138 3.500337 4.331278 3.808264 3.810493 8 H 2.151249 2.811319 3.810493 3.167609 2.623369 9 H 2.168697 2.809073 3.808264 2.621593 3.167609 10 H 1.091472 2.166097 2.494880 3.076718 2.529247 11 Br 2.008658 2.882614 3.025261 3.077810 3.877091 6 7 8 9 10 6 C 0.000000 7 H 1.093329 0.000000 8 H 1.098415 1.776884 0.000000 9 H 1.094725 1.774270 1.776609 0.000000 10 H 2.166097 2.494880 2.529247 3.076718 0.000000 11 Br 2.882614 3.025261 3.877091 3.077810 2.487364 11 11 Br 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 -0.452875 -0.922218 0.000000 2 6 0 0.065732 -1.566279 -1.276412 3 1 0 -0.317972 -1.058918 -2.165639 4 1 0 1.159659 -1.542533 -1.310796 5 1 0 -0.256034 -2.615916 -1.311685 6 6 0 0.065732 -1.566279 1.276412 7 1 0 -0.317972 -1.058918 2.165639 8 1 0 -0.256034 -2.615916 1.311685 9 1 0 1.159659 -1.542533 1.310796 10 1 0 -1.543466 -0.878362 0.000000 11 35 0 0.065732 1.018336 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9603250 2.8469743 2.2461351 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.88594 -61.84835 -56.36890 -56.36527 -56.36524 Alpha occ. eigenvalues -- -10.25070 -10.19176 -10.19175 -8.55966 -6.51295 Alpha occ. eigenvalues -- -6.50098 -6.50098 -2.62868 -2.62532 -2.62532 Alpha occ. eigenvalues -- -2.61579 -2.61578 -0.82518 -0.72458 -0.70225 Alpha occ. eigenvalues -- -0.58494 -0.47249 -0.44942 -0.42547 -0.40080 Alpha occ. eigenvalues -- -0.36626 -0.36499 -0.33386 -0.26561 -0.26530 Alpha virt. eigenvalues -- 0.00200 0.08710 0.13025 0.14275 0.14831 Alpha virt. eigenvalues -- 0.16402 0.17628 0.18221 0.20219 0.23529 Alpha virt. eigenvalues -- 0.29482 0.42405 0.43088 0.45767 0.46636 Alpha virt. eigenvalues -- 0.47412 0.51094 0.52210 0.53081 0.55849 Alpha virt. eigenvalues -- 0.56114 0.66292 0.68349 0.69354 0.76337 Alpha virt. eigenvalues -- 0.79073 0.81006 0.84565 0.87789 0.88500 Alpha virt. eigenvalues -- 0.90497 0.91475 0.94263 0.97081 0.98351 Alpha virt. eigenvalues -- 1.13913 1.38942 1.44248 1.52517 1.53476 Alpha virt. eigenvalues -- 1.63758 1.74043 1.87699 1.91501 1.95552 Alpha virt. eigenvalues -- 2.03221 2.06713 2.21029 2.23661 2.23817 Alpha virt. eigenvalues -- 2.37986 2.40023 2.55940 2.64863 4.11741 Alpha virt. eigenvalues -- 4.26529 4.44470 8.64258 73.08966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931011 0.363462 -0.028839 -0.033944 -0.029563 0.363462 2 C 0.363462 5.120435 0.375516 0.375989 0.354959 -0.050187 3 H -0.028839 0.375516 0.539107 -0.027946 -0.028071 0.004858 4 H -0.033944 0.375989 -0.027946 0.545037 -0.028746 -0.005448 5 H -0.029563 0.354959 -0.028071 -0.028746 0.577979 -0.002857 6 C 0.363462 -0.050187 0.004858 -0.005448 -0.002857 5.120435 7 H -0.028839 0.004858 -0.000160 -0.000032 -0.000098 0.375516 8 H -0.029563 -0.002857 -0.000098 -0.000104 0.002818 0.354959 9 H -0.033944 -0.005448 -0.000032 0.004868 -0.000104 0.375989 10 H 0.377472 -0.045220 -0.003421 0.005228 -0.002043 -0.045220 11 Br 0.261191 -0.056619 -0.000428 -0.000775 0.005178 -0.056619 7 8 9 10 11 1 C -0.028839 -0.029563 -0.033944 0.377472 0.261191 2 C 0.004858 -0.002857 -0.005448 -0.045220 -0.056619 3 H -0.000160 -0.000098 -0.000032 -0.003421 -0.000428 4 H -0.000032 -0.000104 0.004868 0.005228 -0.000775 5 H -0.000098 0.002818 -0.000104 -0.002043 0.005178 6 C 0.375516 0.354959 0.375989 -0.045220 -0.056619 7 H 0.539107 -0.028071 -0.027946 -0.003421 -0.000428 8 H -0.028071 0.577979 -0.028746 -0.002043 0.005178 9 H -0.027946 -0.028746 0.545037 0.005228 -0.000775 10 H -0.003421 -0.002043 0.005228 0.577167 -0.044650 11 Br -0.000428 0.005178 -0.000775 -0.044650 35.059862 Mulliken charges: 1 1 C -0.111905 2 C -0.434887 3 H 0.169515 4 H 0.165873 5 H 0.150548 6 C -0.434887 7 H 0.169515 8 H 0.150548 9 H 0.165873 10 H 0.180923 11 Br -0.171116 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069018 2 C 0.051049 6 C 0.051049 11 Br -0.171116 Electronic spatial extent (au): = 565.9645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4639 Y= -2.2699 Z= 0.0000 Tot= 2.3169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0275 YY= -37.0261 ZZ= -38.0294 XY= 0.7077 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3332 YY= 0.6682 ZZ= -0.3350 XY= 0.7077 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4363 YYY= 30.5676 ZZZ= 0.0000 XYY= 0.9429 XXY= 8.8172 XXZ= 0.0000 XZZ= -0.0730 YZZ= 9.0471 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -68.0459 YYYY= -406.9704 ZZZZ= -210.1966 XXXY= -6.7899 XXXZ= 0.0000 YYYX= 0.3257 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -83.0741 XXZZ= -47.7315 YYZZ= -108.3976 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.7677 N-N= 2.489751174159D+02 E-N=-6.905756983298D+03 KE= 2.673334651803D+03 Symmetry A' KE= 2.255077548640D+03 Symmetry A" KE= 4.182571031626D+02 B after Tr= -0.029087 -0.019187 0.020567 Rot= 0.999977 -0.003876 0.000000 -0.005481 Ang= -0.77 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 H,1,B9,2,A8,3,D7,0 Br,1,B10,2,A9,3,D8,0 Variables: B1=1.5208539 B2=1.0933287 B3=1.09472507 B4=1.0984145 B5=1.5208539 B6=1.0933287 B7=1.0984145 B8=1.09472507 B9=1.09147162 B10=2.00865756 A1=111.49410342 A2=110.97272691 A3=109.37442798 A4=114.12697043 A5=111.49410342 A6=109.37442798 A7=110.97272691 A8=110.96135948 A9=108.72868789 D1=120.90434954 D2=-119.7884433 D3=-178.91063608 D4=178.91063608 D5=-61.30092062 D6=58.00628654 D7=54.83713653 D8=-57.35383265 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C3H7Br1\AVANAARTSEN\25-Jan-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\2-Bromopropane\\0 ,1\C,-0.058392358,-0.0154421077,0.0412896379\C,0.0035745145,0.00432608 64,1.5607520158\H,1.0363454909,0.0084610052,1.9195481352\H,-0.50457408 88,0.8869723734,1.962178849\H,-0.4964108594,-0.8896115383,1.9574944627 \C,-1.4702996124,0.0043260979,-0.5236207224\H,-1.4643188662,0.00846102 47,-1.6169252434\H,-2.0110137682,-0.8896115265,-0.18447747\H,-2.018151 3171,0.8869723852,-0.1783425524\H,0.511757664,-0.8543126113,-0.3618673 215\Br,0.9415090898,1.5767264796,-0.6657474615\\Version=EM64L-G09RevD. 01\State=1-A'\HF=-2690.25286\RMSD=2.989e-09\RMSF=3.122e-05\Dipole=-0.4 880544,-0.6881697,0.3451066\Quadrupole=-0.274273,0.5359571,-0.2616841, 0.4051179,0.0178034,-0.2864616\PG=CS [SG(C1H1Br1),X(C2H6)]\\@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 46.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 11:11:37 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-13362/324264/Gau-8212.chk" -------------- 2-Bromopropane -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.048499443,-0.0206912363,0.0342942849 C,0,0.0134674294,-0.0009230423,1.5537566627 H,0,1.0462384058,0.0032118765,1.9125527821 H,0,-0.4946811739,0.8817232448,1.955183496 H,0,-0.4865179445,-0.8948606669,1.9504991096 C,0,-1.4604066975,-0.0009230308,-0.5306160755 H,0,-1.4544259513,0.003211896,-1.6239205964 H,0,-2.0011208532,-0.8948606551,-0.1914728231 H,0,-2.0082584021,0.8817232566,-0.1853379055 H,0,0.521650579,-0.8595617399,-0.3688626746 Br,0,0.9514020047,1.571477351,-0.6727428146 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5209 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5209 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.0087 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0947 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0984 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0933 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0984 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0947 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.127 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.9614 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 108.7287 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 110.9614 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 108.7287 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 102.6596 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.4941 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.9727 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 109.3744 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.3658 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.3319 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.2065 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 111.4941 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 109.3744 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 110.9727 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.3319 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.3658 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.2065 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -178.9106 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -58.0063 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 61.3009 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 54.8371 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 175.7415 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -64.9513 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -57.3538 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,4) 63.5505 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,5) -177.1423 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 178.9106 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -61.3009 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 58.0063 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -54.8371 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 64.9513 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -175.7415 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,7) 57.3538 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,8) 177.1423 calculate D2E/DX2 analytically ! ! D18 D(11,1,6,9) -63.5505 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 -0.048499 -0.020691 0.034294 2 6 0 0.013467 -0.000923 1.553757 3 1 0 1.046238 0.003212 1.912553 4 1 0 -0.494681 0.881723 1.955183 5 1 0 -0.486518 -0.894861 1.950499 6 6 0 -1.460407 -0.000923 -0.530616 7 1 0 -1.454426 0.003212 -1.623921 8 1 0 -2.001121 -0.894861 -0.191473 9 1 0 -2.008258 0.881723 -0.185338 10 1 0 0.521651 -0.859562 -0.368863 11 35 0 0.951402 1.571477 -0.672743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520854 0.000000 3 H 2.174138 1.093329 0.000000 4 H 2.168697 1.094725 1.774270 0.000000 5 H 2.151249 1.098415 1.776884 1.776609 0.000000 6 C 1.520854 2.552825 3.500337 2.809073 2.811319 7 H 2.174138 3.500337 4.331278 3.808264 3.810493 8 H 2.151249 2.811319 3.810493 3.167609 2.623369 9 H 2.168697 2.809073 3.808264 2.621593 3.167609 10 H 1.091472 2.166097 2.494880 3.076718 2.529247 11 Br 2.008658 2.882614 3.025261 3.077810 3.877091 6 7 8 9 10 6 C 0.000000 7 H 1.093329 0.000000 8 H 1.098415 1.776884 0.000000 9 H 1.094725 1.774270 1.776609 0.000000 10 H 2.166097 2.494880 2.529247 3.076718 0.000000 11 Br 2.882614 3.025261 3.877091 3.077810 2.487364 11 11 Br 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 -0.452875 -0.922218 0.000000 2 6 0 0.065732 -1.566279 -1.276412 3 1 0 -0.317972 -1.058918 -2.165639 4 1 0 1.159659 -1.542533 -1.310796 5 1 0 -0.256034 -2.615916 -1.311685 6 6 0 0.065732 -1.566279 1.276412 7 1 0 -0.317972 -1.058918 2.165639 8 1 0 -0.256034 -2.615916 1.311685 9 1 0 1.159659 -1.542533 1.310796 10 1 0 -1.543466 -0.878362 0.000000 11 35 0 0.065732 1.018336 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9603250 2.8469743 2.2461351 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 89 basis functions, 195 primitive gaussians, 89 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 248.9751174159 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= 89 RedAO= T EigKep= 1.06D-03 NBF= 56 33 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 56 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/324264/Gau-8212.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') Keep R1 ints in memory in symmetry-blocked form, NReq=12110559. 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) = -2690.25285995 A.U. after 1 cycles NFock= 1 Conv=0.91D-09 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 89 NOA= 30 NOB= 30 NVA= 59 NVB= 59 **** Warning!!: The largest alpha MO coefficient is 0.19697488D+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=12070480. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.38D-15 4.17D-09 XBig12= 5.15D+01 5.15D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.38D-15 4.17D-09 XBig12= 5.70D+00 5.40D-01. 24 vectors produced by pass 2 Test12= 7.38D-15 4.17D-09 XBig12= 1.14D-01 6.21D-02. 24 vectors produced by pass 3 Test12= 7.38D-15 4.17D-09 XBig12= 6.02D-04 4.00D-03. 24 vectors produced by pass 4 Test12= 7.38D-15 4.17D-09 XBig12= 7.48D-07 1.42D-04. 11 vectors produced by pass 5 Test12= 7.38D-15 4.17D-09 XBig12= 5.91D-10 4.37D-06. 3 vectors produced by pass 6 Test12= 7.38D-15 4.17D-09 XBig12= 5.03D-13 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 134 with 24 vectors. Isotropic polarizability for W= 0.000000 49.26 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.88594 -61.84835 -56.36890 -56.36527 -56.36524 Alpha occ. eigenvalues -- -10.25070 -10.19176 -10.19175 -8.55966 -6.51295 Alpha occ. eigenvalues -- -6.50098 -6.50098 -2.62868 -2.62532 -2.62532 Alpha occ. eigenvalues -- -2.61579 -2.61578 -0.82518 -0.72458 -0.70225 Alpha occ. eigenvalues -- -0.58494 -0.47249 -0.44942 -0.42547 -0.40080 Alpha occ. eigenvalues -- -0.36626 -0.36499 -0.33386 -0.26561 -0.26530 Alpha virt. eigenvalues -- 0.00200 0.08710 0.13025 0.14275 0.14831 Alpha virt. eigenvalues -- 0.16402 0.17628 0.18221 0.20219 0.23529 Alpha virt. eigenvalues -- 0.29482 0.42405 0.43088 0.45767 0.46636 Alpha virt. eigenvalues -- 0.47412 0.51094 0.52210 0.53081 0.55849 Alpha virt. eigenvalues -- 0.56114 0.66292 0.68349 0.69354 0.76337 Alpha virt. eigenvalues -- 0.79073 0.81006 0.84565 0.87789 0.88500 Alpha virt. eigenvalues -- 0.90497 0.91475 0.94263 0.97081 0.98351 Alpha virt. eigenvalues -- 1.13913 1.38942 1.44248 1.52517 1.53476 Alpha virt. eigenvalues -- 1.63758 1.74043 1.87699 1.91501 1.95552 Alpha virt. eigenvalues -- 2.03221 2.06713 2.21029 2.23661 2.23817 Alpha virt. eigenvalues -- 2.37986 2.40023 2.55940 2.64863 4.11741 Alpha virt. eigenvalues -- 4.26529 4.44470 8.64258 73.08966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931011 0.363462 -0.028839 -0.033944 -0.029563 0.363462 2 C 0.363462 5.120435 0.375516 0.375989 0.354959 -0.050187 3 H -0.028839 0.375516 0.539107 -0.027946 -0.028071 0.004858 4 H -0.033944 0.375989 -0.027946 0.545037 -0.028746 -0.005448 5 H -0.029563 0.354959 -0.028071 -0.028746 0.577979 -0.002857 6 C 0.363462 -0.050187 0.004858 -0.005448 -0.002857 5.120435 7 H -0.028839 0.004858 -0.000160 -0.000032 -0.000098 0.375516 8 H -0.029563 -0.002857 -0.000098 -0.000104 0.002818 0.354959 9 H -0.033944 -0.005448 -0.000032 0.004868 -0.000104 0.375989 10 H 0.377472 -0.045220 -0.003421 0.005228 -0.002043 -0.045220 11 Br 0.261191 -0.056619 -0.000428 -0.000775 0.005178 -0.056619 7 8 9 10 11 1 C -0.028839 -0.029563 -0.033944 0.377472 0.261191 2 C 0.004858 -0.002857 -0.005448 -0.045220 -0.056619 3 H -0.000160 -0.000098 -0.000032 -0.003421 -0.000428 4 H -0.000032 -0.000104 0.004868 0.005228 -0.000775 5 H -0.000098 0.002818 -0.000104 -0.002043 0.005178 6 C 0.375516 0.354959 0.375989 -0.045220 -0.056619 7 H 0.539107 -0.028071 -0.027946 -0.003421 -0.000428 8 H -0.028071 0.577979 -0.028746 -0.002043 0.005178 9 H -0.027946 -0.028746 0.545037 0.005228 -0.000775 10 H -0.003421 -0.002043 0.005228 0.577167 -0.044650 11 Br -0.000428 0.005178 -0.000775 -0.044650 35.059862 Mulliken charges: 1 1 C -0.111905 2 C -0.434887 3 H 0.169515 4 H 0.165873 5 H 0.150548 6 C -0.434887 7 H 0.169515 8 H 0.150548 9 H 0.165873 10 H 0.180923 11 Br -0.171116 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069018 2 C 0.051049 6 C 0.051049 11 Br -0.171116 APT charges: 1 1 C 0.457778 2 C -0.001418 3 H 0.001873 4 H 0.004598 5 H -0.023400 6 C -0.001418 7 H 0.001873 8 H -0.023400 9 H 0.004598 10 H -0.070915 11 Br -0.350168 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386863 2 C -0.018348 6 C -0.018347 11 Br -0.350168 Electronic spatial extent (au): = 565.9645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4639 Y= -2.2699 Z= 0.0000 Tot= 2.3169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0275 YY= -37.0261 ZZ= -38.0294 XY= 0.7077 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3332 YY= 0.6682 ZZ= -0.3350 XY= 0.7077 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4363 YYY= 30.5676 ZZZ= 0.0000 XYY= 0.9429 XXY= 8.8172 XXZ= 0.0000 XZZ= -0.0730 YZZ= 9.0471 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -68.0459 YYYY= -406.9704 ZZZZ= -210.1966 XXXY= -6.7899 XXXZ= 0.0000 YYYX= 0.3257 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -83.0741 XXZZ= -47.7315 YYZZ= -108.3976 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.7677 N-N= 2.489751174159D+02 E-N=-6.905756985167D+03 KE= 2.673334652412D+03 Symmetry A' KE= 2.255077549097D+03 Symmetry A" KE= 4.182571033152D+02 Exact polarizability: 40.360 2.543 62.089 0.000 0.000 45.325 Approx polarizability: 60.704 6.236 91.402 0.000 0.000 60.281 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 --- -10.0277 -2.2581 -0.0183 -0.0095 -0.0075 10.7894 Low frequencies --- 239.1237 259.6683 285.2833 Diagonal vibrational polarizability: 0.4123535 5.5137146 0.5834957 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 -- 239.1183 259.6613 285.2830 Red. masses -- 1.0367 1.2040 2.8778 Frc consts -- 0.0349 0.0478 0.1380 IR Inten -- 0.0563 0.8232 0.7201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 0.18 2 6 0.02 0.03 0.00 0.02 -0.07 0.02 0.02 0.22 0.09 3 1 -0.28 -0.20 0.00 0.33 0.13 0.00 0.08 0.45 0.19 4 1 0.01 0.41 -0.16 0.03 -0.44 0.20 0.02 0.23 0.15 5 1 0.39 -0.09 0.17 -0.34 0.05 -0.11 0.01 0.23 -0.19 6 6 -0.02 -0.03 0.00 0.02 -0.07 -0.02 -0.02 -0.22 0.09 7 1 0.28 0.20 0.00 0.33 0.13 0.00 -0.08 -0.45 0.19 8 1 -0.39 0.09 0.17 -0.34 0.05 0.11 -0.01 -0.23 -0.19 9 1 -0.01 -0.41 -0.16 0.03 -0.44 -0.20 -0.02 -0.23 0.15 10 1 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 0.19 11 35 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 -0.06 4 5 6 A' A' A' Frequencies -- 293.5606 403.7814 531.8853 Red. masses -- 2.2714 2.2935 3.0943 Frc consts -- 0.1153 0.2203 0.5158 IR Inten -- 2.9427 2.1943 20.0554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.19 -0.11 0.00 0.25 0.31 0.00 2 6 0.02 0.18 -0.05 -0.04 -0.02 -0.17 -0.02 0.03 0.05 3 1 0.22 0.45 0.02 -0.25 0.15 0.02 -0.13 -0.15 0.00 4 1 0.03 0.02 0.10 -0.05 -0.11 -0.48 -0.02 -0.21 -0.20 5 1 -0.14 0.24 -0.34 -0.16 0.02 -0.26 -0.24 0.08 0.41 6 6 0.02 0.18 0.05 -0.04 -0.02 0.17 -0.02 0.03 -0.05 7 1 0.22 0.45 -0.02 -0.25 0.15 -0.02 -0.13 -0.15 0.00 8 1 -0.14 0.24 0.34 -0.16 0.02 0.26 -0.24 0.08 -0.41 9 1 0.03 0.02 -0.10 -0.05 -0.11 0.48 -0.02 -0.21 0.20 10 1 -0.03 -0.02 0.00 0.19 -0.09 0.00 0.24 0.25 0.00 11 35 0.00 -0.08 0.00 -0.01 0.02 0.00 -0.03 -0.05 0.00 7 8 9 A' A" A" Frequencies -- 891.9240 954.5661 960.0900 Red. masses -- 2.6388 1.1485 1.4275 Frc consts -- 1.2368 0.6166 0.7753 IR Inten -- 8.2628 1.3113 0.3015 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.20 0.00 0.00 0.00 0.03 0.00 0.00 -0.09 2 6 -0.03 0.06 0.21 0.07 -0.02 0.02 0.00 0.12 0.03 3 1 -0.27 0.26 0.43 -0.27 0.15 0.27 -0.04 -0.21 -0.14 4 1 -0.04 0.03 -0.06 0.05 -0.13 -0.44 0.00 -0.19 -0.02 5 1 -0.15 0.10 0.08 -0.16 0.05 -0.07 -0.22 0.16 0.51 6 6 -0.03 0.06 -0.21 -0.07 0.02 0.02 0.00 -0.12 0.03 7 1 -0.27 0.26 -0.43 0.27 -0.15 0.27 0.04 0.21 -0.14 8 1 -0.15 0.10 -0.08 0.16 -0.05 -0.07 0.22 -0.16 0.51 9 1 -0.04 0.03 0.06 -0.05 0.13 -0.44 0.00 0.19 -0.02 10 1 0.11 -0.29 0.00 0.00 0.00 -0.39 0.00 0.00 -0.28 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 11 12 A' A" A' Frequencies -- 1062.9368 1153.7332 1192.4122 Red. masses -- 1.2466 2.2140 1.8079 Frc consts -- 0.8298 1.7363 1.5145 IR Inten -- 7.2270 1.2472 36.9127 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.00 0.00 0.00 0.26 -0.12 0.16 0.00 2 6 -0.05 -0.06 0.03 0.09 0.01 -0.12 0.08 -0.09 0.04 3 1 0.06 0.18 0.12 0.04 -0.23 -0.24 -0.18 0.20 0.30 4 1 -0.04 0.23 0.16 0.09 -0.28 -0.23 0.06 0.03 -0.38 5 1 0.20 -0.12 -0.30 -0.06 0.04 0.17 -0.08 -0.02 -0.33 6 6 -0.05 -0.06 -0.03 -0.09 -0.01 -0.12 0.08 -0.09 -0.04 7 1 0.06 0.18 -0.12 -0.04 0.23 -0.24 -0.18 0.20 -0.30 8 1 0.20 -0.12 0.30 0.06 -0.04 0.17 -0.08 -0.02 0.33 9 1 -0.04 0.23 -0.16 -0.09 0.28 -0.23 0.06 0.03 0.38 10 1 0.12 0.64 0.00 0.00 0.00 0.57 -0.15 -0.25 0.00 11 35 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A' A" A" Frequencies -- 1264.5880 1376.4022 1434.2464 Red. masses -- 1.3080 1.3469 1.2837 Frc consts -- 1.2324 1.5034 1.5558 IR Inten -- 47.7287 2.0524 8.7088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 0.00 0.00 0.00 0.15 0.00 0.00 -0.05 2 6 0.07 0.03 0.00 -0.06 0.01 -0.02 -0.02 0.05 0.09 3 1 -0.15 -0.05 0.05 0.15 -0.08 -0.17 0.14 -0.30 -0.19 4 1 0.07 -0.16 -0.20 -0.05 -0.06 0.04 -0.02 -0.18 -0.35 5 1 -0.13 0.08 0.10 0.19 -0.07 -0.07 0.14 0.00 -0.39 6 6 0.07 0.03 0.00 0.06 -0.01 -0.02 0.02 -0.05 0.09 7 1 -0.15 -0.05 -0.05 -0.15 0.08 -0.17 -0.14 0.30 -0.19 8 1 -0.13 0.08 -0.10 -0.19 0.07 -0.07 -0.14 0.00 -0.39 9 1 0.07 -0.16 0.20 0.05 0.06 0.04 0.02 0.18 -0.35 10 1 -0.04 0.84 0.00 0.00 0.00 -0.86 0.00 0.00 0.18 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A' A" A" Frequencies -- 1448.4960 1509.3040 1513.7872 Red. masses -- 1.2293 1.0480 1.0454 Frc consts -- 1.5196 1.4066 1.4115 IR Inten -- 3.2209 2.2530 0.4210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.00 2 6 0.03 -0.05 -0.08 0.03 -0.02 0.01 0.02 0.03 -0.01 3 1 -0.16 0.28 0.20 -0.04 -0.29 -0.13 -0.44 -0.18 0.07 4 1 0.03 0.25 0.31 0.01 0.37 0.08 0.03 -0.28 0.36 5 1 -0.23 0.03 0.36 -0.43 0.13 -0.20 0.09 0.00 -0.23 6 6 0.03 -0.05 0.08 -0.03 0.02 0.01 -0.02 -0.03 -0.01 7 1 -0.16 0.28 -0.20 0.04 0.29 -0.13 0.44 0.18 0.07 8 1 -0.23 0.03 -0.36 0.43 -0.13 -0.20 -0.09 0.00 -0.23 9 1 0.03 0.25 -0.31 -0.01 -0.37 0.08 -0.03 0.28 0.36 10 1 -0.01 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A' A' A" Frequencies -- 1521.4197 1533.9221 3042.1324 Red. masses -- 1.0428 1.0466 1.0420 Frc consts -- 1.4221 1.4509 5.6817 IR Inten -- 8.2662 5.8339 10.3303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 -0.02 -0.02 -0.02 0.02 0.00 -0.03 -0.02 3 1 0.01 0.31 0.15 0.44 0.18 -0.08 0.09 -0.13 0.21 4 1 -0.01 -0.37 -0.04 -0.03 0.24 -0.38 -0.30 -0.02 0.00 5 1 0.42 -0.14 0.22 -0.07 -0.01 0.24 0.17 0.55 0.01 6 6 -0.02 0.01 0.02 -0.02 -0.02 -0.02 0.00 0.03 -0.02 7 1 0.01 0.31 -0.15 0.44 0.18 0.08 -0.09 0.13 0.21 8 1 0.42 -0.14 -0.22 -0.07 -0.01 -0.24 -0.17 -0.55 0.01 9 1 -0.01 -0.37 0.04 -0.03 0.24 0.38 0.30 0.02 0.00 10 1 -0.03 -0.01 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A' A' A" Frequencies -- 3048.1082 3111.6273 3113.6324 Red. masses -- 1.0415 1.0924 1.0945 Frc consts -- 5.7011 6.2315 6.2520 IR Inten -- 33.1369 8.0517 3.6357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 -0.02 -0.04 -0.03 0.01 -0.04 -0.04 0.02 3 1 0.10 -0.13 0.22 -0.06 0.06 -0.12 -0.12 0.13 -0.24 4 1 -0.31 -0.01 0.01 0.47 0.01 -0.01 0.51 0.01 -0.01 5 1 0.17 0.54 0.01 0.09 0.30 0.01 0.11 0.37 0.01 6 6 0.00 -0.03 0.02 -0.04 -0.03 -0.01 0.04 0.04 0.02 7 1 0.10 -0.13 -0.22 -0.06 0.06 0.12 0.12 -0.13 -0.24 8 1 0.17 0.54 -0.01 0.09 0.30 -0.01 -0.11 -0.37 0.01 9 1 -0.31 -0.01 -0.01 0.47 0.01 0.01 -0.51 -0.01 -0.01 10 1 -0.02 0.00 0.00 -0.55 0.03 0.00 0.00 0.00 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A' A" A' Frequencies -- 3127.5616 3145.1185 3151.4774 Red. masses -- 1.0915 1.1034 1.1011 Frc consts -- 6.2907 6.4304 6.4433 IR Inten -- 20.2123 11.5367 28.4209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 2 6 0.00 -0.04 0.03 -0.05 0.03 -0.04 0.05 -0.02 0.03 3 1 -0.15 0.19 -0.33 0.20 -0.28 0.48 -0.17 0.23 -0.39 4 1 0.11 -0.01 0.00 0.38 0.02 -0.01 -0.41 -0.01 0.02 5 1 0.08 0.25 0.01 -0.03 -0.06 -0.01 0.01 0.00 0.00 6 6 0.00 -0.04 -0.03 0.05 -0.03 -0.04 0.05 -0.02 -0.03 7 1 -0.15 0.19 0.33 -0.20 0.28 0.48 -0.17 0.23 0.39 8 1 0.08 0.25 -0.01 0.03 0.06 -0.01 0.01 0.00 0.00 9 1 0.11 -0.01 0.00 -0.38 -0.02 -0.01 -0.41 -0.01 -0.02 10 1 0.70 -0.04 0.00 0.00 0.00 0.00 -0.44 0.03 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 35 and mass 78.91834 Molecular mass: 121.97311 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 226.717024 633.915524 803.487370 X 0.046199 0.000000 0.998932 Y 0.998932 0.000000 -0.046199 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.38203 0.13663 0.10780 Rotational constants (GHZ): 7.96033 2.84697 2.24614 Zero-point vibrational energy 248648.5 (Joules/Mol) 59.42841 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 344.04 373.59 410.46 422.37 580.95 (Kelvin) 765.26 1283.28 1373.41 1381.35 1529.33 1659.96 1715.61 1819.46 1980.33 2063.56 2084.06 2171.55 2178.00 2188.98 2206.97 4376.94 4385.54 4476.93 4479.82 4499.86 4525.12 4534.27 Zero-point correction= 0.094705 (Hartree/Particle) Thermal correction to Energy= 0.100148 Thermal correction to Enthalpy= 0.101092 Thermal correction to Gibbs Free Energy= 0.065373 Sum of electronic and zero-point Energies= -2690.158155 Sum of electronic and thermal Energies= -2690.152712 Sum of electronic and thermal Enthalpies= -2690.151768 Sum of electronic and thermal Free Energies= -2690.187487 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.844 18.386 75.176 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.310 Rotational 0.889 2.981 26.249 Vibrational 61.066 12.425 8.617 Vibration 1 0.657 1.781 1.809 Vibration 2 0.668 1.746 1.664 Vibration 3 0.683 1.701 1.502 Vibration 4 0.688 1.686 1.453 Vibration 5 0.769 1.462 0.949 Vibration 6 0.887 1.179 0.583 Q Log10(Q) Ln(Q) Total Bot 0.851892D-30 -30.069615 -69.237848 Total V=0 0.310211D+14 13.491657 31.065689 Vib (Bot) 0.132263D-42 -42.878560 -98.731534 Vib (Bot) 1 0.820345D+00 -0.086003 -0.198030 Vib (Bot) 2 0.748144D+00 -0.126015 -0.290160 Vib (Bot) 3 0.672042D+00 -0.172604 -0.397435 Vib (Bot) 4 0.650156D+00 -0.186982 -0.430542 Vib (Bot) 5 0.440193D+00 -0.356357 -0.820542 Vib (Bot) 6 0.300155D+00 -0.522654 -1.203456 Vib (V=0) 0.481629D+01 0.682712 1.572003 Vib (V=0) 1 0.146071D+01 0.164564 0.378923 Vib (V=0) 2 0.139984D+01 0.146080 0.336361 Vib (V=0) 3 0.133764D+01 0.126339 0.290906 Vib (V=0) 4 0.132018D+01 0.120635 0.277772 Vib (V=0) 5 0.116616D+01 0.066758 0.153717 Vib (V=0) 6 0.108317D+01 0.034699 0.079896 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.529482D+08 7.723851 17.784825 Rotational 0.121645D+06 5.085094 11.708861 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044126 0.000028084 -0.000031202 2 6 0.000003543 0.000003108 0.000104805 3 1 0.000010945 -0.000010778 -0.000029442 4 1 -0.000014959 0.000022299 -0.000012908 5 1 0.000001216 -0.000016161 -0.000017427 6 6 -0.000097630 0.000003108 -0.000038275 7 1 0.000031407 -0.000010778 -0.000000505 8 1 0.000016835 -0.000016161 0.000004663 9 1 0.000007184 0.000022299 0.000018406 10 1 0.000016366 -0.000018019 -0.000011573 11 35 -0.000019032 -0.000007004 0.000013457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104805 RMS 0.000031215 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045448 RMS 0.000018110 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 --- 0.00273 0.00340 0.03151 0.04547 0.04588 Eigenvalues --- 0.04728 0.04828 0.04944 0.08569 0.12611 Eigenvalues --- 0.12874 0.13008 0.13152 0.14150 0.15091 Eigenvalues --- 0.16565 0.17585 0.22090 0.29561 0.31422 Eigenvalues --- 0.33379 0.33520 0.34212 0.34400 0.34734 Eigenvalues --- 0.34969 0.35074 Angle between quadratic step and forces= 63.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030523 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.40D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87400 0.00005 0.00000 0.00023 0.00023 2.87423 R2 2.87400 0.00005 0.00000 0.00023 0.00023 2.87423 R3 2.06258 0.00003 0.00000 0.00008 0.00008 2.06266 R4 3.79581 -0.00002 0.00000 -0.00020 -0.00020 3.79561 R5 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 R6 2.06873 0.00002 0.00000 0.00004 0.00004 2.06877 R7 2.07570 0.00001 0.00000 0.00000 0.00000 2.07570 R8 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 R9 2.07570 0.00001 0.00000 0.00000 0.00000 2.07570 R10 2.06873 0.00002 0.00000 0.00004 0.00004 2.06877 A1 1.99189 0.00002 0.00000 0.00007 0.00007 1.99196 A2 1.93664 0.00000 0.00000 -0.00004 -0.00004 1.93660 A3 1.89767 -0.00001 0.00000 -0.00004 -0.00004 1.89763 A4 1.93664 0.00000 0.00000 -0.00004 -0.00004 1.93660 A5 1.89767 -0.00001 0.00000 -0.00004 -0.00004 1.89763 A6 1.79175 0.00001 0.00000 0.00011 0.00011 1.79186 A7 1.94594 -0.00004 0.00000 -0.00032 -0.00032 1.94561 A8 1.93684 -0.00002 0.00000 -0.00014 -0.00014 1.93670 A9 1.90894 -0.00002 0.00000 -0.00013 -0.00013 1.90881 A10 1.89134 0.00003 0.00000 0.00025 0.00025 1.89159 A11 1.89075 0.00002 0.00000 0.00011 0.00011 1.89086 A12 1.88856 0.00002 0.00000 0.00025 0.00025 1.88881 A13 1.94594 -0.00004 0.00000 -0.00032 -0.00032 1.94561 A14 1.90894 -0.00002 0.00000 -0.00013 -0.00013 1.90881 A15 1.93684 -0.00002 0.00000 -0.00014 -0.00014 1.93670 A16 1.89075 0.00002 0.00000 0.00011 0.00011 1.89086 A17 1.89134 0.00003 0.00000 0.00025 0.00025 1.89159 A18 1.88856 0.00002 0.00000 0.00025 0.00025 1.88881 D1 -3.12258 0.00000 0.00000 -0.00049 -0.00049 -3.12307 D2 -1.01240 0.00000 0.00000 -0.00048 -0.00048 -1.01288 D3 1.06990 0.00001 0.00000 -0.00034 -0.00034 1.06956 D4 0.95709 0.00000 0.00000 -0.00045 -0.00045 0.95664 D5 3.06727 0.00000 0.00000 -0.00044 -0.00044 3.06683 D6 -1.13361 0.00000 0.00000 -0.00030 -0.00030 -1.13391 D7 -1.00101 -0.00001 0.00000 -0.00053 -0.00053 -1.00155 D8 1.10917 0.00000 0.00000 -0.00053 -0.00053 1.10864 D9 -3.09172 0.00000 0.00000 -0.00038 -0.00038 -3.09210 D10 3.12258 0.00000 0.00000 0.00049 0.00049 3.12307 D11 -1.06990 -0.00001 0.00000 0.00034 0.00034 -1.06956 D12 1.01240 0.00000 0.00000 0.00048 0.00048 1.01288 D13 -0.95709 0.00000 0.00000 0.00045 0.00045 -0.95664 D14 1.13361 0.00000 0.00000 0.00030 0.00030 1.13391 D15 -3.06727 0.00000 0.00000 0.00044 0.00044 -3.06683 D16 1.00101 0.00001 0.00000 0.00053 0.00053 1.00155 D17 3.09172 0.00000 0.00000 0.00038 0.00038 3.09210 D18 -1.10917 0.00000 0.00000 0.00053 0.00053 -1.10864 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000823 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-5.737964D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5209 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5209 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,11) 2.0087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0947 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0984 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0984 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.127 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.9614 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.7287 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.9614 -DE/DX = 0.0 ! ! A5 A(6,1,11) 108.7287 -DE/DX = 0.0 ! ! A6 A(10,1,11) 102.6596 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4941 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.9727 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.3744 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.3658 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.3319 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2065 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.4941 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.3744 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.9727 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.3319 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.3658 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2065 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.9106 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -58.0063 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.3009 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 54.8371 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 175.7415 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -64.9513 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -57.3538 -DE/DX = 0.0 ! ! D8 D(11,1,2,4) 63.5505 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) -177.1423 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 178.9106 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -61.3009 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 58.0063 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -54.8371 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 64.9513 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -175.7415 -DE/DX = 0.0 ! ! D16 D(11,1,6,7) 57.3538 -DE/DX = 0.0 ! ! D17 D(11,1,6,8) 177.1423 -DE/DX = 0.0 ! ! D18 D(11,1,6,9) -63.5505 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C3H7Br1\AVANAARTSEN\25-Jan-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\2-Bromopropane\\0,1\C,-0.048499443,-0.0206912363,0.0342942849\C ,0.0134674294,-0.0009230423,1.5537566627\H,1.0462384058,0.0032118765,1 .9125527821\H,-0.4946811739,0.8817232448,1.955183496\H,-0.4865179445,- 0.8948606669,1.9504991096\C,-1.4604066975,-0.0009230308,-0.5306160755\ H,-1.4544259513,0.003211896,-1.6239205964\H,-2.0011208532,-0.894860655 1,-0.1914728231\H,-2.0082584021,0.8817232566,-0.1853379055\H,0.5216505 79,-0.8595617399,-0.3688626746\Br,0.9514020047,1.571477351,-0.67274281 46\\Version=EM64L-G09RevD.01\State=1-A'\HF=-2690.25286\RMSD=9.127e-10\ RMSF=3.121e-05\ZeroPoint=0.0947052\Thermal=0.1001477\Dipole=-0.4880545 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THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 52.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 11:12:30 2019.