Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513489/Gau-11988.inp" -scrdir="/scratch/webmo-13362/513489/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11989. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Acetonitrile) Geom=Connec tivity ---------------------------------------------------------------------- 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=2,25=1,30=1,70=2201,71=1,72=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 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=2,25=1,30=1,70=2205,71=1,72=2,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 7//1,2,3,16; 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; ---------------------- C4H9Br in acetonitrile ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 Br 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 H 9 B9 1 A8 2 D7 0 H 9 B10 1 A9 2 D8 0 H 9 B11 1 A10 2 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.54 B3 1.91 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.54 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 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 A10 109.47122 A11 109.47122 A12 109.47122 D1 180. D2 -60. D3 60. D4 120. D5 -120. D6 180. D7 180. D8 -60. D9 60. D10 -60. D11 60. 12 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(1,9) 1.54 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(1,14) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.09 estimate D2E/DX2 ! ! R7 R(2,8) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.91 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(9,10) 1.09 estimate D2E/DX2 ! ! R12 R(9,11) 1.09 estimate D2E/DX2 ! ! R13 R(9,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(9,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.4712 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(13,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(13,1,2,8) -180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,8) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,9,12) 60.0 estimate D2E/DX2 ! ! D13 D(13,1,9,10) 60.0 estimate D2E/DX2 ! ! D14 D(13,1,9,11) 180.0 estimate D2E/DX2 ! ! D15 D(13,1,9,12) -60.0 estimate D2E/DX2 ! ! D16 D(14,1,9,10) -60.0 estimate D2E/DX2 ! ! D17 D(14,1,9,11) 60.0 estimate D2E/DX2 ! ! D18 D(14,1,9,12) 180.0 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D20 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D21 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D22 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D23 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D24 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D25 D(8,2,3,4) -60.0 estimate D2E/DX2 ! ! D26 D(8,2,3,5) 60.0 estimate D2E/DX2 ! ! D27 D(8,2,3,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 35 0 1.451926 0.000000 3.963333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 1 0 -0.513831 0.889981 1.903333 8 1 0 -0.513831 -0.889981 1.903333 9 6 0 -1.451926 0.000000 -0.513333 10 1 0 -1.451926 0.000000 -1.603333 11 1 0 -1.965757 -0.889981 -0.150000 12 1 0 -1.965757 0.889981 -0.150000 13 1 0 0.513831 0.889981 -0.363333 14 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 Br 4.220912 2.825001 1.910000 0.000000 5 H 2.740870 2.163046 1.090000 2.494821 0.000000 6 H 2.740870 2.163046 1.090000 2.494821 1.779963 7 H 2.163046 1.090000 2.163046 2.983264 3.059760 8 H 2.163046 1.090000 2.163046 2.983264 2.488748 9 C 1.540000 2.514809 3.875582 5.336000 4.162607 10 H 2.163046 3.462461 4.669429 6.278545 4.828941 11 H 2.163046 2.740870 4.162607 5.421451 4.340783 12 H 2.163046 2.740870 4.162607 5.421451 4.691553 13 H 1.090000 2.163046 2.740870 4.515765 3.080996 14 H 1.090000 2.163046 2.740870 4.515765 2.514809 6 7 8 9 10 6 H 0.000000 7 H 2.488748 0.000000 8 H 3.059760 1.779963 0.000000 9 C 4.162607 2.740870 2.740870 0.000000 10 H 4.828941 3.737486 3.737486 1.090000 0.000000 11 H 4.691553 3.080996 2.514809 1.090000 1.779963 12 H 4.340783 2.514809 3.080996 1.090000 1.779963 13 H 2.514809 2.488748 3.059760 2.163046 2.488748 14 H 3.080996 3.059760 2.488748 2.163046 2.488748 11 12 13 14 11 H 0.000000 12 H 1.779963 0.000000 13 H 3.059760 2.488748 0.000000 14 H 2.488748 3.059760 1.779963 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C4HBr),X(H8)] Deg. of freedom 21 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 2.000696 -1.477353 -0.000000 2 6 0 0.548770 -0.964020 -0.000000 3 6 0 0.548770 0.575980 0.000000 4 35 0 -1.251995 1.212647 0.000000 5 1 0 1.062601 0.939314 0.889981 6 1 0 1.062601 0.939314 -0.889981 7 1 0 0.034939 -1.327353 -0.889981 8 1 0 0.034939 -1.327353 0.889981 9 6 0 2.000696 -3.017353 -0.000000 10 1 0 3.028358 -3.380686 -0.000000 11 1 0 1.486865 -3.380686 0.889981 12 1 0 1.486865 -3.380686 -0.889981 13 1 0 2.514527 -1.114020 -0.889981 14 1 0 2.514527 -1.114020 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3752331 0.9426727 0.9086113 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 231 primitive gaussians, 108 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 313.3362157996 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.000696 -1.477353 -0.000000 2 C 2 1.9255 1.100 0.548770 -0.964020 -0.000000 3 C 3 1.9255 1.100 0.548770 0.575980 0.000000 4 Br 4 2.0945 1.100 -1.251995 1.212647 0.000000 5 H 5 1.4430 1.100 1.062601 0.939314 0.889981 6 H 6 1.4430 1.100 1.062601 0.939314 -0.889981 7 H 7 1.4430 1.100 0.034939 -1.327353 -0.889981 8 H 8 1.4430 1.100 0.034939 -1.327353 0.889981 9 C 9 1.9255 1.100 2.000696 -3.017353 -0.000000 10 H 10 1.4430 1.100 3.028358 -3.380686 -0.000000 11 H 11 1.4430 1.100 1.486865 -3.380686 0.889981 12 H 12 1.4430 1.100 1.486865 -3.380686 -0.889981 13 H 13 1.4430 1.100 2.514527 -1.114020 -0.889981 14 H 14 1.4430 1.100 2.514527 -1.114020 0.889981 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.52D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28559689. 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. Inv3: Mode=1 IEnd= 4725075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1253. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1247 1090. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1253. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1247 1090. EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.00933 SCF Done: E(RB3LYP) = -2729.56150643 A.U. after 11 cycles NFock= 11 Conv=0.88D-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') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.89881 -61.86161 -56.38223 -56.37866 -56.37860 Alpha occ. eigenvalues -- -10.23233 -10.18629 -10.18072 -10.17092 -8.57374 Alpha occ. eigenvalues -- -6.52716 -6.51512 -6.51507 -2.64302 -2.63953 Alpha occ. eigenvalues -- -2.63948 -2.62989 -2.62989 -0.82599 -0.77415 Alpha occ. eigenvalues -- -0.70013 -0.61766 -0.58446 -0.48677 -0.43410 Alpha occ. eigenvalues -- -0.43311 -0.41062 -0.38099 -0.36905 -0.34045 Alpha occ. eigenvalues -- -0.33650 -0.32953 -0.27595 -0.27120 Alpha virt. eigenvalues -- 0.02236 0.09385 0.12087 0.12684 0.14636 Alpha virt. eigenvalues -- 0.17637 0.17907 0.18114 0.19782 0.20159 Alpha virt. eigenvalues -- 0.21940 0.23910 0.24068 0.29304 0.43853 Alpha virt. eigenvalues -- 0.44383 0.44963 0.46242 0.47265 0.50178 Alpha virt. eigenvalues -- 0.51023 0.51982 0.55630 0.56208 0.60223 Alpha virt. eigenvalues -- 0.60678 0.63878 0.66663 0.75036 0.75336 Alpha virt. eigenvalues -- 0.78963 0.82469 0.82780 0.86268 0.89409 Alpha virt. eigenvalues -- 0.91204 0.91669 0.93587 0.93881 0.95951 Alpha virt. eigenvalues -- 0.97212 1.00119 1.10619 1.13909 1.38077 Alpha virt. eigenvalues -- 1.43930 1.46447 1.48290 1.57759 1.63266 Alpha virt. eigenvalues -- 1.73713 1.84062 1.86767 1.89820 1.95914 Alpha virt. eigenvalues -- 1.96654 2.00673 2.06096 2.13562 2.24784 Alpha virt. eigenvalues -- 2.25045 2.25524 2.37089 2.38180 2.38923 Alpha virt. eigenvalues -- 2.54303 2.63770 2.76160 4.11489 4.22377 Alpha virt. eigenvalues -- 4.34999 4.50843 8.61542 72.87424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985500 0.362097 -0.040643 0.005385 -0.002301 -0.002301 2 C 0.362097 5.038585 0.356359 -0.058105 -0.036366 -0.036366 3 C -0.040643 0.356359 5.074853 0.241174 0.370745 0.370745 4 Br 0.005385 -0.058105 0.241174 35.064606 -0.039095 -0.039095 5 H -0.002301 -0.036366 0.370745 -0.039095 0.542245 -0.034530 6 H -0.002301 -0.036366 0.370745 -0.039095 -0.034530 0.542245 7 H -0.036932 0.379169 -0.040242 0.001640 0.005293 -0.005249 8 H -0.036932 0.379169 -0.040242 0.001640 -0.005249 0.005293 9 C 0.371349 -0.045429 0.004053 -0.000198 -0.000029 -0.000029 10 H -0.030176 0.004497 -0.000157 0.000003 0.000003 0.000003 11 H -0.035650 -0.005240 0.000061 -0.000004 0.000003 0.000006 12 H -0.035650 -0.005240 0.000061 -0.000004 0.000006 0.000003 13 H 0.380202 -0.039330 -0.003778 0.000004 -0.000457 0.004741 14 H 0.380202 -0.039330 -0.003778 0.000004 0.004741 -0.000457 7 8 9 10 11 12 1 C -0.036932 -0.036932 0.371349 -0.030176 -0.035650 -0.035650 2 C 0.379169 0.379169 -0.045429 0.004497 -0.005240 -0.005240 3 C -0.040242 -0.040242 0.004053 -0.000157 0.000061 0.000061 4 Br 0.001640 0.001640 -0.000198 0.000003 -0.000004 -0.000004 5 H 0.005293 -0.005249 -0.000029 0.000003 0.000003 0.000006 6 H -0.005249 0.005293 -0.000029 0.000003 0.000006 0.000003 7 H 0.575175 -0.034853 -0.003324 -0.000001 -0.000395 0.004935 8 H -0.034853 0.575175 -0.003324 -0.000001 0.004935 -0.000395 9 C -0.003324 -0.003324 5.063253 0.373462 0.380343 0.380343 10 H -0.000001 -0.000001 0.373462 0.568557 -0.029060 -0.029060 11 H -0.000395 0.004935 0.380343 -0.029060 0.565903 -0.030633 12 H 0.004935 -0.000395 0.380343 -0.029060 -0.030633 0.565903 13 H -0.005031 0.005392 -0.036789 -0.002642 0.005138 -0.004391 14 H 0.005392 -0.005031 -0.036789 -0.002642 -0.004391 0.005138 13 14 1 C 0.380202 0.380202 2 C -0.039330 -0.039330 3 C -0.003778 -0.003778 4 Br 0.000004 0.000004 5 H -0.000457 0.004741 6 H 0.004741 -0.000457 7 H -0.005031 0.005392 8 H 0.005392 -0.005031 9 C -0.036789 -0.036789 10 H -0.002642 -0.002642 11 H 0.005138 -0.004391 12 H -0.004391 0.005138 13 H 0.588386 -0.035781 14 H -0.035781 0.588386 Mulliken charges: 1 1 C -0.264151 2 C -0.254469 3 C -0.289210 4 Br -0.177954 5 H 0.194990 6 H 0.194990 7 H 0.154423 8 H 0.154423 9 C -0.446893 10 H 0.147212 11 H 0.148984 12 H 0.148984 13 H 0.144336 14 H 0.144336 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024520 2 C 0.054378 3 C 0.100769 4 Br -0.177954 9 C -0.001714 Electronic spatial extent (au): = 1208.8303 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3374 Y= -1.1355 Z= 0.0000 Tot= 2.5986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8784 YY= -46.8630 ZZ= -44.4208 XY= 1.4428 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5090 YY= -1.4756 ZZ= 0.9666 XY= 1.4428 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.2303 YYY= 37.3233 ZZZ= -0.0000 XYY= -11.3978 XXY= 13.0133 XXZ= -0.0000 XZZ= -10.4121 YZZ= 11.3107 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -593.1819 YYYY= -815.3867 ZZZZ= -74.2740 XXXY= 267.4872 XXXZ= -0.0000 YYYX= 288.2798 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -229.9445 XXZZ= -113.6943 YYZZ= -141.1943 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 95.1746 N-N= 3.133362157996D+02 E-N=-7.125256219942D+03 KE= 2.712401493070D+03 Symmetry A' KE= 2.327364324746D+03 Symmetry A" KE= 3.850371683242D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.016962814 -0.000000000 0.009303704 2 6 0.018710909 -0.000000000 -0.009988232 3 6 -0.017482498 0.000000000 -0.026625963 4 35 0.006015669 -0.000000000 0.023694012 5 1 0.003517376 -0.000628006 0.004331624 6 1 0.003517376 0.000628006 0.004331624 7 1 -0.003183289 0.001451753 0.003154670 8 1 -0.003183289 -0.001451753 0.003154670 9 6 0.013941739 0.000000000 -0.000692727 10 1 -0.004487807 0.000000000 -0.003622068 11 1 -0.004677258 -0.001909023 -0.000518300 12 1 -0.004677258 0.001909023 -0.000518300 13 1 0.004475572 0.001734615 -0.003002357 14 1 0.004475572 -0.001734615 -0.003002357 ------------------------------------------------------------------- Cartesian Forces: Max 0.026625963 RMS 0.008291671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023693260 RMS 0.004563406 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.03840 0.03840 Eigenvalues --- 0.04896 0.04896 0.05720 0.05720 0.05720 Eigenvalues --- 0.05976 0.07655 0.07655 0.11701 0.11701 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17771 0.21948 0.21948 0.22461 0.28519 Eigenvalues --- 0.28519 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 RFO step: Lambda=-7.27565365D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04509750 RMS(Int)= 0.00059930 Iteration 2 RMS(Cart)= 0.00071563 RMS(Int)= 0.00025167 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00025167 ClnCor: largest displacement from symmetrization is 5.62D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00205 0.00000 0.00701 0.00701 2.91719 R2 2.91018 0.00169 0.00000 0.00578 0.00578 2.91596 R3 2.05980 0.00453 0.00000 0.01274 0.01274 2.07254 R4 2.05980 0.00453 0.00000 0.01274 0.01274 2.07254 R5 2.91018 -0.00227 0.00000 -0.00775 -0.00775 2.90243 R6 2.05980 0.00374 0.00000 0.01052 0.01052 2.07032 R7 2.05980 0.00374 0.00000 0.01052 0.01052 2.07032 R8 3.60938 0.02369 0.00000 0.12808 0.12808 3.73746 R9 2.05980 0.00073 0.00000 0.00205 0.00205 2.06185 R10 2.05980 0.00073 0.00000 0.00205 0.00205 2.06185 R11 2.05980 0.00362 0.00000 0.01019 0.01019 2.06999 R12 2.05980 0.00359 0.00000 0.01011 0.01011 2.06991 R13 2.05980 0.00359 0.00000 0.01011 0.01011 2.06991 A1 1.91063 0.00835 0.00000 0.04753 0.04713 1.95776 A2 1.91063 -0.00203 0.00000 -0.00356 -0.00392 1.90671 A3 1.91063 -0.00203 0.00000 -0.00356 -0.00392 1.90671 A4 1.91063 -0.00188 0.00000 -0.00180 -0.00210 1.90853 A5 1.91063 -0.00188 0.00000 -0.00180 -0.00210 1.90853 A6 1.91063 -0.00054 0.00000 -0.03682 -0.03695 1.87368 A7 1.91063 0.00679 0.00000 0.03866 0.03839 1.94902 A8 1.91063 -0.00117 0.00000 0.00277 0.00268 1.91331 A9 1.91063 -0.00117 0.00000 0.00277 0.00268 1.91331 A10 1.91063 -0.00200 0.00000 -0.00709 -0.00745 1.90319 A11 1.91063 -0.00200 0.00000 -0.00709 -0.00745 1.90319 A12 1.91063 -0.00044 0.00000 -0.03002 -0.03014 1.88049 A13 1.91063 0.01300 0.00000 0.05237 0.05176 1.96239 A14 1.91063 0.00387 0.00000 0.02873 0.02805 1.93869 A15 1.91063 0.00387 0.00000 0.02873 0.02805 1.93869 A16 1.91063 -0.00872 0.00000 -0.04929 -0.04987 1.86077 A17 1.91063 -0.00872 0.00000 -0.04929 -0.04987 1.86077 A18 1.91063 -0.00329 0.00000 -0.01125 -0.01193 1.89870 A19 1.91063 0.00507 0.00000 0.03107 0.03071 1.94134 A20 1.91063 0.00347 0.00000 0.02039 0.02013 1.93076 A21 1.91063 0.00347 0.00000 0.02039 0.02013 1.93076 A22 1.91063 -0.00417 0.00000 -0.02421 -0.02455 1.88608 A23 1.91063 -0.00417 0.00000 -0.02421 -0.02455 1.88608 A24 1.91063 -0.00367 0.00000 -0.02344 -0.02360 1.88703 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 0.00099 0.00000 0.01669 0.01678 -1.03042 D3 1.04720 -0.00099 0.00000 -0.01669 -0.01678 1.03042 D4 -1.04720 0.00157 0.00000 0.02473 0.02475 -1.02245 D5 1.04720 0.00256 0.00000 0.04141 0.04153 1.08872 D6 3.14159 0.00058 0.00000 0.00804 0.00797 -3.13363 D7 1.04720 -0.00157 0.00000 -0.02473 -0.02475 1.02245 D8 3.14159 -0.00058 0.00000 -0.00804 -0.00797 3.13363 D9 -1.04720 -0.00256 0.00000 -0.04141 -0.04153 -1.08872 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00012 0.00000 0.00186 0.00191 -1.04529 D12 1.04720 -0.00012 0.00000 -0.00186 -0.00191 1.04529 D13 1.04720 -0.00148 0.00000 -0.02365 -0.02370 1.02350 D14 3.14159 -0.00136 0.00000 -0.02179 -0.02179 3.11980 D15 -1.04720 -0.00160 0.00000 -0.02551 -0.02561 -1.07281 D16 -1.04720 0.00148 0.00000 0.02365 0.02370 -1.02350 D17 1.04720 0.00160 0.00000 0.02551 0.02561 1.07281 D18 3.14159 0.00136 0.00000 0.02179 0.02179 -3.11980 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 -0.00036 0.00000 -0.01070 -0.01073 -1.05793 D21 1.04720 0.00036 0.00000 0.01070 0.01073 1.05793 D22 1.04720 -0.00150 0.00000 -0.02272 -0.02266 1.02453 D23 3.14159 -0.00185 0.00000 -0.03343 -0.03339 3.10820 D24 -1.04720 -0.00114 0.00000 -0.01202 -0.01193 -1.05913 D25 -1.04720 0.00150 0.00000 0.02272 0.02266 -1.02453 D26 1.04720 0.00114 0.00000 0.01202 0.01193 1.05913 D27 3.14159 0.00185 0.00000 0.03343 0.03339 -3.10820 Item Value Threshold Converged? Maximum Force 0.023693 0.000450 NO RMS Force 0.004563 0.000300 NO Maximum Displacement 0.160517 0.001800 NO RMS Displacement 0.045024 0.001200 NO Predicted change in Energy=-3.823284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025988 0.000000 -0.004117 2 6 0 0.015393 0.000000 1.539036 3 6 0 1.457426 -0.000000 2.067740 4 35 0 1.536868 -0.000000 4.043922 5 1 0 1.997810 -0.887091 1.733798 6 1 0 1.997810 0.887091 1.733798 7 1 0 -0.505437 0.884891 1.921091 8 1 0 -0.505437 -0.884891 1.921091 9 6 0 -1.470051 0.000000 -0.547918 10 1 0 -1.481432 0.000000 -1.643251 11 1 0 -2.012358 -0.886822 -0.202614 12 1 0 -2.012358 0.886822 -0.202614 13 1 0 0.503877 0.883634 -0.379981 14 1 0 0.503877 -0.883634 -0.379981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543708 0.000000 3 C 2.548158 1.535899 0.000000 4 Br 4.339255 2.930757 1.977778 0.000000 5 H 2.811235 2.180560 1.091083 2.517155 0.000000 6 H 2.811235 2.180560 1.091083 2.517155 1.774182 7 H 2.172402 1.095565 2.158095 3.075785 3.072662 8 H 2.172402 1.095565 2.158095 3.075785 2.510246 9 C 1.543061 2.561625 3.925785 5.488766 4.244905 10 H 2.192049 3.516737 4.733745 6.438483 4.929150 11 H 2.184382 2.816305 4.240326 5.605044 4.453218 12 H 2.184382 2.816305 4.240326 5.605044 4.793528 13 H 1.096740 2.168421 2.771534 4.628044 3.136138 14 H 1.096740 2.168421 2.771534 4.628044 2.588418 6 7 8 9 10 6 H 0.000000 7 H 2.510246 0.000000 8 H 3.072662 1.769782 0.000000 9 C 4.244905 2.794551 2.794551 0.000000 10 H 4.929150 3.800017 3.800017 1.095392 0.000000 11 H 4.793528 3.149587 2.604023 1.095347 1.773068 12 H 4.453218 2.604023 3.149587 1.095347 1.773068 13 H 2.588418 2.512697 3.072674 2.169194 2.513586 14 H 3.136138 3.072674 2.512697 2.169194 2.513586 11 12 13 14 11 H 0.000000 12 H 1.773644 0.000000 13 H 3.081787 2.522481 0.000000 14 H 2.522481 3.081787 1.767267 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C4HBr),X(H8)] Deg. of freedom 21 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 2.518384 0.385660 -0.000000 2 6 0 1.122728 -0.274022 0.000000 3 6 0 -0.000000 0.774056 -0.000000 4 35 0 -1.799233 -0.047142 0.000000 5 1 0 0.054041 1.406995 0.887091 6 1 0 0.054041 1.406995 -0.887091 7 1 0 1.016929 -0.911232 -0.884891 8 1 0 1.016929 -0.911232 0.884891 9 6 0 3.655500 -0.657414 0.000000 10 1 0 4.638017 -0.173117 0.000000 11 1 0 3.592188 -1.297199 0.886822 12 1 0 3.592188 -1.297199 -0.886822 13 1 0 2.614581 1.028137 -0.883634 14 1 0 2.614581 1.028137 0.883634 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8117851 0.8886521 0.8594619 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 231 primitive gaussians, 108 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 306.7492188798 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.518384 0.385660 -0.000000 2 C 2 1.9255 1.100 1.122728 -0.274022 -0.000000 3 C 3 1.9255 1.100 -0.000000 0.774056 -0.000000 4 Br 4 2.0945 1.100 -1.799233 -0.047142 0.000000 5 H 5 1.4430 1.100 0.054041 1.406995 0.887091 6 H 6 1.4430 1.100 0.054041 1.406995 -0.887091 7 H 7 1.4430 1.100 1.016929 -0.911232 -0.884891 8 H 8 1.4430 1.100 1.016929 -0.911232 0.884891 9 C 9 1.9255 1.100 3.655500 -0.657414 0.000000 10 H 10 1.4430 1.100 4.638017 -0.173117 -0.000000 11 H 11 1.4430 1.100 3.592188 -1.297199 0.886822 12 H 12 1.4430 1.100 3.592188 -1.297199 -0.886822 13 H 13 1.4430 1.100 2.614581 1.028137 -0.883634 14 H 14 1.4430 1.100 2.614581 1.028137 0.883634 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.53D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/513489/Gau-11989.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.921111 -0.000000 -0.000000 -0.389300 Ang= -45.82 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28559689. 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. Inv3: Mode=1 IEnd= 5070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1281. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 704 339. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1281. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 757 636. Error on total polarization charges = 0.00937 SCF Done: E(RB3LYP) = -2729.56528551 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.004668274 -0.000000000 0.002208207 2 6 0.005672978 -0.000000000 0.001263456 3 6 -0.006662970 0.000000000 -0.013767766 4 35 0.000090485 0.000000000 0.001079542 5 1 0.000840633 -0.000507732 0.003363553 6 1 0.000840633 0.000507732 0.003363553 7 1 -0.001197053 -0.000042235 0.000664351 8 1 -0.001197053 0.000042235 0.000664351 9 6 0.005671205 0.000000000 0.002850032 10 1 0.000348457 0.000000000 0.000064341 11 1 -0.000966379 -0.000239680 -0.000073420 12 1 -0.000966379 0.000239680 -0.000073420 13 1 0.001096858 -0.000087859 -0.000803390 14 1 0.001096858 0.000087859 -0.000803390 ------------------------------------------------------------------- Cartesian Forces: Max 0.013767766 RMS 0.002968056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006644792 RMS 0.001498305 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.78D-03 DEPred=-3.82D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 5.0454D-01 6.6378D-01 Trust test= 9.88D-01 RLast= 2.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.03503 0.03564 Eigenvalues --- 0.04548 0.04787 0.05316 0.05435 0.05475 Eigenvalues --- 0.05514 0.08079 0.08165 0.12022 0.12094 Eigenvalues --- 0.14031 0.16000 0.16000 0.16000 0.16126 Eigenvalues --- 0.17800 0.21875 0.22066 0.23572 0.28454 Eigenvalues --- 0.28519 0.31790 0.34693 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35080 RFO step: Lambda=-1.00475035D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.09612. Iteration 1 RMS(Cart)= 0.00912827 RMS(Int)= 0.00035228 Iteration 2 RMS(Cart)= 0.00027613 RMS(Int)= 0.00026527 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00026527 ClnCor: largest displacement from symmetrization is 1.36D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91719 -0.00341 0.00067 -0.01278 -0.01210 2.90508 R2 2.91596 -0.00480 0.00056 -0.01814 -0.01758 2.89838 R3 2.07254 0.00073 0.00122 0.00278 0.00400 2.07654 R4 2.07254 0.00073 0.00122 0.00278 0.00400 2.07654 R5 2.90243 -0.00664 -0.00074 -0.02571 -0.02645 2.87598 R6 2.07032 0.00077 0.00101 0.00280 0.00381 2.07412 R7 2.07032 0.00077 0.00101 0.00280 0.00381 2.07412 R8 3.73746 0.00108 0.01231 0.01176 0.02407 3.76153 R9 2.06185 -0.00020 0.00020 -0.00055 -0.00036 2.06149 R10 2.06185 -0.00020 0.00020 -0.00055 -0.00036 2.06149 R11 2.06999 -0.00007 0.00098 0.00017 0.00115 2.07114 R12 2.06991 0.00065 0.00097 0.00241 0.00338 2.07329 R13 2.06991 0.00065 0.00097 0.00241 0.00338 2.07329 A1 1.95776 -0.00111 0.00453 -0.00106 0.00340 1.96116 A2 1.90671 0.00049 -0.00038 0.00375 0.00333 1.91004 A3 1.90671 0.00049 -0.00038 0.00375 0.00333 1.91004 A4 1.90853 0.00047 -0.00020 0.00354 0.00329 1.91183 A5 1.90853 0.00047 -0.00020 0.00354 0.00329 1.91183 A6 1.87368 -0.00079 -0.00355 -0.01416 -0.01771 1.85597 A7 1.94902 -0.00259 0.00369 -0.00961 -0.00594 1.94309 A8 1.91331 0.00081 0.00026 0.00432 0.00457 1.91789 A9 1.91331 0.00081 0.00026 0.00432 0.00457 1.91789 A10 1.90319 0.00102 -0.00072 0.00643 0.00568 1.90887 A11 1.90319 0.00102 -0.00072 0.00643 0.00568 1.90887 A12 1.88049 -0.00101 -0.00290 -0.01200 -0.01490 1.86559 A13 1.96239 -0.00179 0.00498 -0.01532 -0.01018 1.95222 A14 1.93869 0.00299 0.00270 0.02630 0.02820 1.96689 A15 1.93869 0.00299 0.00270 0.02630 0.02820 1.96689 A16 1.86077 -0.00185 -0.00479 -0.02859 -0.03323 1.82754 A17 1.86077 -0.00185 -0.00479 -0.02859 -0.03323 1.82754 A18 1.89870 -0.00086 -0.00115 0.01671 0.01410 1.91280 A19 1.94134 -0.00089 0.00295 -0.00577 -0.00284 1.93850 A20 1.93076 0.00101 0.00193 0.00818 0.01005 1.94081 A21 1.93076 0.00101 0.00193 0.00818 0.01005 1.94081 A22 1.88608 -0.00016 -0.00236 -0.00302 -0.00540 1.88068 A23 1.88608 -0.00016 -0.00236 -0.00302 -0.00540 1.88068 A24 1.88703 -0.00087 -0.00227 -0.00505 -0.00740 1.87963 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.03042 0.00013 0.00161 0.00473 0.00635 -1.02406 D3 1.03042 -0.00013 -0.00161 -0.00473 -0.00635 1.02406 D4 -1.02245 0.00020 0.00238 0.00638 0.00876 -1.01369 D5 1.08872 0.00033 0.00399 0.01111 0.01511 1.10384 D6 -3.13363 0.00006 0.00077 0.00164 0.00241 -3.13122 D7 1.02245 -0.00020 -0.00238 -0.00638 -0.00876 1.01369 D8 3.13363 -0.00006 -0.00077 -0.00164 -0.00241 3.13122 D9 -1.08872 -0.00033 -0.00399 -0.01111 -0.01511 -1.10384 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04529 -0.00011 0.00018 -0.00215 -0.00198 -1.04727 D12 1.04529 0.00011 -0.00018 0.00215 0.00198 1.04727 D13 1.02350 -0.00021 -0.00228 -0.00650 -0.00879 1.01471 D14 3.11980 -0.00032 -0.00209 -0.00865 -0.01077 3.10903 D15 -1.07281 -0.00009 -0.00246 -0.00435 -0.00680 -1.07961 D16 -1.02350 0.00021 0.00228 0.00650 0.00879 -1.01471 D17 1.07281 0.00009 0.00246 0.00435 0.00680 1.07961 D18 -3.11980 0.00032 0.00209 0.00865 0.01077 -3.10903 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.05793 -0.00150 -0.00103 -0.02863 -0.03006 -1.08799 D21 1.05793 0.00150 0.00103 0.02863 0.03006 1.08799 D22 1.02453 -0.00003 -0.00218 -0.00355 -0.00572 1.01881 D23 3.10820 -0.00153 -0.00321 -0.03218 -0.03578 3.07242 D24 -1.05913 0.00148 -0.00115 0.02507 0.02434 -1.03479 D25 -1.02453 0.00003 0.00218 0.00355 0.00572 -1.01881 D26 1.05913 -0.00148 0.00115 -0.02507 -0.02434 1.03479 D27 -3.10820 0.00153 0.00321 0.03218 0.03578 -3.07242 Item Value Threshold Converged? Maximum Force 0.006645 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.043862 0.001800 NO RMS Displacement 0.009057 0.001200 NO Predicted change in Energy=-5.236811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030170 0.000000 -0.001652 2 6 0 0.017244 -0.000000 1.534921 3 6 0 1.451290 0.000000 2.044529 4 35 0 1.530836 -0.000000 4.033457 5 1 0 2.004337 -0.891393 1.745180 6 1 0 2.004337 0.891393 1.745180 7 1 0 -0.507586 0.881671 1.924649 8 1 0 -0.507586 -0.881671 1.924649 9 6 0 -1.465868 -0.000000 -0.541262 10 1 0 -1.474842 0.000000 -1.637224 11 1 0 -2.017175 -0.885882 -0.202167 12 1 0 -2.017175 0.885882 -0.202167 13 1 0 0.506179 0.879541 -0.384047 14 1 0 0.506179 -0.879541 -0.384047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537304 0.000000 3 C 2.526179 1.521902 0.000000 4 Br 4.326528 2.921240 1.990518 0.000000 5 H 2.825813 2.187996 1.090895 2.500999 0.000000 6 H 2.825813 2.187996 1.090895 2.500999 1.782786 7 H 2.171614 1.097579 2.151490 3.062610 3.079890 8 H 2.171614 1.097579 2.151490 3.062610 2.518345 9 C 1.533756 2.551501 3.898220 5.468847 4.250261 10 H 2.182240 3.505541 4.702930 6.417999 4.933550 11 H 2.184762 2.817999 4.226426 5.595862 4.468193 12 H 2.184762 2.817999 4.226426 5.595862 4.808682 13 H 1.098858 2.166815 2.750420 4.619291 3.148697 14 H 1.098858 2.166815 2.750420 4.619291 2.603502 6 7 8 9 10 6 H 0.000000 7 H 2.518345 0.000000 8 H 3.079890 1.763343 0.000000 9 C 4.250261 2.788614 2.788614 0.000000 10 H 4.933550 3.794716 3.794716 1.095999 0.000000 11 H 4.808682 3.150627 2.608107 1.097138 1.771525 12 H 4.468193 2.608107 3.150627 1.097138 1.771525 13 H 2.603502 2.521469 3.075657 2.165013 2.503695 14 H 3.148697 3.075657 2.521469 2.165013 2.503695 11 12 13 14 11 H 0.000000 12 H 1.771764 0.000000 13 H 3.084982 2.529908 0.000000 14 H 2.529908 3.084982 1.759082 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C4HBr),X(H8)] Deg. of freedom 21 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 2.502293 0.432661 0.000000 2 6 0 1.123553 -0.247325 0.000000 3 6 0 0.000000 0.779230 -0.000000 4 35 0 -1.793168 -0.084894 -0.000000 5 1 0 0.004454 1.408079 0.891393 6 1 0 0.004454 1.408079 -0.891393 7 1 0 1.026058 -0.893723 -0.881671 8 1 0 1.026058 -0.893723 0.881671 9 6 0 3.653107 -0.581260 0.000000 10 1 0 4.624823 -0.074326 0.000000 11 1 0 3.612748 -1.227244 0.885882 12 1 0 3.612748 -1.227244 -0.885882 13 1 0 2.587903 1.085782 -0.879541 14 1 0 2.587903 1.085782 0.879541 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7760108 0.8941852 0.8644879 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 231 primitive gaussians, 108 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 307.2076586680 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.502293 0.432661 0.000000 2 C 2 1.9255 1.100 1.123553 -0.247325 0.000000 3 C 3 1.9255 1.100 0.000000 0.779230 0.000000 4 Br 4 2.0945 1.100 -1.793168 -0.084894 0.000000 5 H 5 1.4430 1.100 0.004454 1.408079 0.891393 6 H 6 1.4430 1.100 0.004454 1.408079 -0.891393 7 H 7 1.4430 1.100 1.026058 -0.893723 -0.881671 8 H 8 1.4430 1.100 1.026058 -0.893723 0.881671 9 C 9 1.9255 1.100 3.653107 -0.581260 0.000000 10 H 10 1.4430 1.100 4.624823 -0.074326 0.000000 11 H 11 1.4430 1.100 3.612748 -1.227244 0.885882 12 H 12 1.4430 1.100 3.612748 -1.227244 -0.885882 13 H 13 1.4430 1.100 2.587903 1.085782 -0.879541 14 H 14 1.4430 1.100 2.587903 1.085782 0.879541 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.53D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/513489/Gau-11989.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999948 0.000000 0.000000 -0.010215 Ang= -1.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28559689. 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. Inv3: Mode=1 IEnd= 4907523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 459. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1277 1143. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 452. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1277 1115. Error on total polarization charges = 0.00938 SCF Done: E(RB3LYP) = -2729.56584576 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000265816 -0.000000000 -0.000842234 2 6 0.000653512 -0.000000000 0.001865555 3 6 0.000115790 -0.000000000 -0.002973594 4 35 -0.000337371 0.000000000 0.001350005 5 1 -0.000371944 0.000328417 0.000264285 6 1 -0.000371944 -0.000328417 0.000264285 7 1 0.000143319 -0.000239987 -0.000309569 8 1 0.000143319 0.000239987 -0.000309569 9 6 0.000022787 0.000000000 0.000039192 10 1 0.000131190 0.000000000 0.000215672 11 1 0.000279515 0.000242647 0.000016241 12 1 0.000279515 -0.000242647 0.000016241 13 1 -0.000210937 -0.000174690 0.000201745 14 1 -0.000210937 0.000174690 0.000201745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002973594 RMS 0.000636792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001335677 RMS 0.000337488 Search for a local minimum. Step number 3 out of a maximum of 74 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= -5.60D-04 DEPred=-5.24D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 8.4853D-01 3.5224D-01 Trust test= 1.07D+00 RLast= 1.17D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.03445 0.03559 Eigenvalues --- 0.04374 0.04762 0.05158 0.05358 0.05414 Eigenvalues --- 0.05419 0.08060 0.08237 0.12006 0.12147 Eigenvalues --- 0.13532 0.16000 0.16000 0.16002 0.16135 Eigenvalues --- 0.17675 0.21854 0.22308 0.23550 0.28317 Eigenvalues --- 0.28542 0.31494 0.34735 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34895 Eigenvalues --- 0.35341 RFO step: Lambda=-3.26430170D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.09161. Iteration 1 RMS(Cart)= 0.00258758 RMS(Int)= 0.00002661 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00002623 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002623 ClnCor: largest displacement from symmetrization is 1.72D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90508 0.00015 -0.00111 0.00140 0.00029 2.90538 R2 2.89838 -0.00077 -0.00161 -0.00181 -0.00342 2.89496 R3 2.07654 -0.00031 0.00037 -0.00101 -0.00064 2.07590 R4 2.07654 -0.00031 0.00037 -0.00101 -0.00064 2.07590 R5 2.87598 -0.00128 -0.00242 -0.00345 -0.00587 2.87010 R6 2.07412 -0.00037 0.00035 -0.00121 -0.00087 2.07326 R7 2.07412 -0.00037 0.00035 -0.00121 -0.00087 2.07326 R8 3.76153 0.00134 0.00221 0.00888 0.01108 3.77262 R9 2.06149 -0.00053 -0.00003 -0.00160 -0.00164 2.05986 R10 2.06149 -0.00053 -0.00003 -0.00160 -0.00164 2.05986 R11 2.07114 -0.00022 0.00011 -0.00058 -0.00048 2.07066 R12 2.07329 -0.00033 0.00031 -0.00107 -0.00076 2.07253 R13 2.07329 -0.00033 0.00031 -0.00107 -0.00076 2.07253 A1 1.96116 -0.00005 0.00031 -0.00005 0.00026 1.96142 A2 1.91004 -0.00002 0.00030 -0.00078 -0.00048 1.90956 A3 1.91004 -0.00002 0.00030 -0.00078 -0.00048 1.90956 A4 1.91183 0.00002 0.00030 -0.00008 0.00022 1.91205 A5 1.91183 0.00002 0.00030 -0.00008 0.00022 1.91205 A6 1.85597 0.00006 -0.00162 0.00188 0.00026 1.85623 A7 1.94309 -0.00014 -0.00054 -0.00000 -0.00055 1.94254 A8 1.91789 -0.00007 0.00042 -0.00154 -0.00112 1.91676 A9 1.91789 -0.00007 0.00042 -0.00154 -0.00112 1.91676 A10 1.90887 0.00012 0.00052 0.00080 0.00132 1.91019 A11 1.90887 0.00012 0.00052 0.00080 0.00132 1.91019 A12 1.86559 0.00003 -0.00137 0.00157 0.00020 1.86579 A13 1.95222 -0.00108 -0.00093 -0.00469 -0.00560 1.94661 A14 1.96689 0.00013 0.00258 -0.00011 0.00239 1.96928 A15 1.96689 0.00013 0.00258 -0.00011 0.00239 1.96928 A16 1.82754 0.00037 -0.00304 0.00152 -0.00150 1.82603 A17 1.82754 0.00037 -0.00304 0.00152 -0.00150 1.82603 A18 1.91280 0.00011 0.00129 0.00212 0.00327 1.91607 A19 1.93850 -0.00010 -0.00026 0.00023 -0.00003 1.93847 A20 1.94081 -0.00017 0.00092 -0.00153 -0.00061 1.94020 A21 1.94081 -0.00017 0.00092 -0.00153 -0.00061 1.94020 A22 1.88068 0.00016 -0.00049 0.00122 0.00072 1.88140 A23 1.88068 0.00016 -0.00049 0.00122 0.00072 1.88140 A24 1.87963 0.00014 -0.00068 0.00056 -0.00013 1.87950 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02406 0.00002 0.00058 -0.00004 0.00054 -1.02352 D3 1.02406 -0.00002 -0.00058 0.00004 -0.00054 1.02352 D4 -1.01369 -0.00002 0.00080 -0.00069 0.00012 -1.01357 D5 1.10384 -0.00000 0.00138 -0.00072 0.00066 1.10450 D6 -3.13122 -0.00004 0.00022 -0.00065 -0.00043 -3.13165 D7 1.01369 0.00002 -0.00080 0.00069 -0.00012 1.01357 D8 3.13122 0.00004 -0.00022 0.00065 0.00043 3.13165 D9 -1.10384 0.00000 -0.00138 0.00072 -0.00066 -1.10450 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04727 0.00003 -0.00018 0.00067 0.00049 -1.04678 D12 1.04727 -0.00003 0.00018 -0.00067 -0.00049 1.04678 D13 1.01471 0.00005 -0.00081 0.00108 0.00028 1.01499 D14 3.10903 0.00008 -0.00099 0.00176 0.00077 3.10980 D15 -1.07961 0.00002 -0.00062 0.00041 -0.00021 -1.07983 D16 -1.01471 -0.00005 0.00081 -0.00108 -0.00028 -1.01499 D17 1.07961 -0.00002 0.00062 -0.00041 0.00021 1.07983 D18 -3.10903 -0.00008 0.00099 -0.00176 -0.00077 -3.10980 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.08799 -0.00018 -0.00275 -0.00134 -0.00413 -1.09212 D21 1.08799 0.00018 0.00275 0.00134 0.00413 1.09212 D22 1.01881 0.00009 -0.00052 0.00140 0.00088 1.01969 D23 3.07242 -0.00009 -0.00328 0.00006 -0.00325 3.06916 D24 -1.03479 0.00027 0.00223 0.00274 0.00501 -1.02979 D25 -1.01881 -0.00009 0.00052 -0.00140 -0.00088 -1.01969 D26 1.03479 -0.00027 -0.00223 -0.00274 -0.00501 1.02979 D27 -3.07242 0.00009 0.00328 -0.00006 0.00325 -3.06916 Item Value Threshold Converged? Maximum Force 0.001336 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.013785 0.001800 NO RMS Displacement 0.002594 0.001200 NO Predicted change in Energy=-2.021202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030426 0.000000 -0.002339 2 6 0 0.019071 -0.000000 1.534323 3 6 0 1.451151 0.000000 2.040172 4 35 0 1.523541 -0.000000 4.035243 5 1 0 2.004075 -0.891712 1.744724 6 1 0 2.004075 0.891712 1.744724 7 1 0 -0.505748 0.881368 1.923462 8 1 0 -0.505748 -0.881368 1.923462 9 6 0 -1.465016 -0.000000 -0.539746 10 1 0 -1.475153 -0.000000 -1.635447 11 1 0 -2.015362 -0.885514 -0.199437 12 1 0 -2.015362 0.885514 -0.199437 13 1 0 0.505450 0.879353 -0.384852 14 1 0 0.505450 -0.879353 -0.384852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537459 0.000000 3 C 2.523275 1.518794 0.000000 4 Br 4.326301 2.918566 1.996384 0.000000 5 H 2.826052 2.186244 1.090030 2.504504 0.000000 6 H 2.826052 2.186244 1.090030 2.504504 1.783424 7 H 2.170588 1.097121 2.149391 3.058503 3.078144 8 H 2.170588 1.097121 2.149391 3.058503 2.516201 9 C 1.531945 2.550349 3.893585 5.464613 4.248358 10 H 2.180431 3.504304 4.698236 6.414740 4.932112 11 H 2.182419 2.815844 4.220983 5.589319 4.464938 12 H 2.182419 2.815844 4.220983 5.589319 4.805639 13 H 1.098518 2.166348 2.747427 4.620283 3.149229 14 H 1.098518 2.166348 2.747427 4.620283 2.604059 6 7 8 9 10 6 H 0.000000 7 H 2.516201 0.000000 8 H 3.078144 1.762737 0.000000 9 C 4.248358 2.786468 2.786468 0.000000 10 H 4.932112 3.792412 3.792412 1.095748 0.000000 11 H 4.805639 3.147620 2.604929 1.096734 1.771464 12 H 4.464938 2.604929 3.147620 1.096734 1.771464 13 H 2.604059 2.520088 3.074245 2.163329 2.502007 14 H 3.149229 3.074245 2.520088 2.163329 2.502007 11 12 13 14 11 H 0.000000 12 H 1.771029 0.000000 13 H 3.082796 2.527629 0.000000 14 H 2.527629 3.082796 1.758707 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C4HBr),X(H8)] Deg. of freedom 21 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 2.500334 0.445025 0.000000 2 6 0 1.122964 -0.238080 -0.000000 3 6 0 0.000000 0.784508 0.000000 4 35 0 -1.792103 -0.095216 -0.000000 5 1 0 -0.001168 1.411416 0.891712 6 1 0 -0.001168 1.411416 -0.891712 7 1 0 1.028289 -0.884533 -0.881368 8 1 0 1.028289 -0.884533 0.881368 9 6 0 3.652292 -0.564850 -0.000000 10 1 0 4.622514 -0.055604 -0.000000 11 1 0 3.612713 -1.210702 0.885514 12 1 0 3.612713 -1.210702 -0.885514 13 1 0 2.583943 1.098087 -0.879353 14 1 0 2.583943 1.098087 0.879353 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7098022 0.8951938 0.8652249 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 231 primitive gaussians, 108 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 307.1936127036 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.500334 0.445025 0.000000 2 C 2 1.9255 1.100 1.122964 -0.238080 -0.000000 3 C 3 1.9255 1.100 0.000000 0.784508 0.000000 4 Br 4 2.0945 1.100 -1.792103 -0.095216 0.000000 5 H 5 1.4430 1.100 -0.001168 1.411416 0.891712 6 H 6 1.4430 1.100 -0.001168 1.411416 -0.891712 7 H 7 1.4430 1.100 1.028289 -0.884533 -0.881368 8 H 8 1.4430 1.100 1.028289 -0.884533 0.881368 9 C 9 1.9255 1.100 3.652292 -0.564850 -0.000000 10 H 10 1.4430 1.100 4.622514 -0.055604 -0.000000 11 H 11 1.4430 1.100 3.612713 -1.210702 0.885514 12 H 12 1.4430 1.100 3.612713 -1.210702 -0.885514 13 H 13 1.4430 1.100 2.583943 1.098087 -0.879353 14 H 14 1.4430 1.100 2.583943 1.098087 0.879353 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.53D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/513489/Gau-11989.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000000 -0.000000 -0.002472 Ang= -0.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=28559689. 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. Inv3: Mode=1 IEnd= 4907523. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 455. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 758 622. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 455. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1269 1267. Error on total polarization charges = 0.00939 SCF Done: E(RB3LYP) = -2729.56586844 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000362632 -0.000000000 -0.000553409 2 6 -0.000338194 -0.000000000 0.000791963 3 6 0.000373850 -0.000000000 -0.000545616 4 35 -0.000066635 0.000000000 0.000193681 5 1 -0.000028440 -0.000017763 0.000108451 6 1 -0.000028440 0.000017763 0.000108451 7 1 0.000045917 -0.000023585 -0.000140350 8 1 0.000045917 0.000023585 -0.000140350 9 6 -0.000420788 -0.000000000 -0.000090077 10 1 0.000041439 0.000000000 0.000060486 11 1 0.000068385 0.000024301 0.000006862 12 1 0.000068385 -0.000024301 0.000006862 13 1 -0.000062014 -0.000016240 0.000096523 14 1 -0.000062014 0.000016240 0.000096523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791963 RMS 0.000215875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376848 RMS 0.000086550 Search for a local minimum. Step number 4 out of a maximum of 74 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= -2.27D-05 DEPred=-2.02D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 8.4853D-01 5.6599D-02 Trust test= 1.12D+00 RLast= 1.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.03444 0.03563 Eigenvalues --- 0.04065 0.04748 0.04783 0.05394 0.05415 Eigenvalues --- 0.05426 0.07900 0.08231 0.12002 0.12149 Eigenvalues --- 0.13574 0.15839 0.16000 0.16000 0.16046 Eigenvalues --- 0.17734 0.21619 0.21977 0.23841 0.27959 Eigenvalues --- 0.28509 0.33744 0.34699 0.34794 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34897 Eigenvalues --- 0.35801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.60630760D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29121 -0.29121 Iteration 1 RMS(Cart)= 0.00106159 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 ClnCor: largest displacement from symmetrization is 2.61D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90538 0.00038 0.00009 0.00140 0.00148 2.90686 R2 2.89496 0.00023 -0.00100 0.00164 0.00064 2.89560 R3 2.07590 -0.00008 -0.00019 -0.00007 -0.00026 2.07564 R4 2.07590 -0.00008 -0.00019 -0.00007 -0.00026 2.07564 R5 2.87010 0.00019 -0.00171 0.00197 0.00026 2.87036 R6 2.07326 -0.00009 -0.00025 -0.00007 -0.00032 2.07294 R7 2.07326 -0.00009 -0.00025 -0.00007 -0.00032 2.07294 R8 3.77262 0.00019 0.00323 -0.00098 0.00225 3.77487 R9 2.05986 -0.00003 -0.00048 0.00027 -0.00020 2.05966 R10 2.05986 -0.00003 -0.00048 0.00027 -0.00020 2.05966 R11 2.07066 -0.00006 -0.00014 -0.00007 -0.00021 2.07045 R12 2.07253 -0.00005 -0.00022 0.00003 -0.00019 2.07234 R13 2.07253 -0.00005 -0.00022 0.00003 -0.00019 2.07234 A1 1.96142 -0.00010 0.00008 -0.00072 -0.00065 1.96078 A2 1.90956 -0.00001 -0.00014 -0.00028 -0.00041 1.90915 A3 1.90956 -0.00001 -0.00014 -0.00028 -0.00041 1.90915 A4 1.91205 0.00004 0.00006 0.00027 0.00033 1.91238 A5 1.91205 0.00004 0.00006 0.00027 0.00033 1.91238 A6 1.85623 0.00003 0.00007 0.00082 0.00089 1.85712 A7 1.94254 0.00000 -0.00016 -0.00004 -0.00020 1.94235 A8 1.91676 -0.00006 -0.00033 -0.00061 -0.00094 1.91583 A9 1.91676 -0.00006 -0.00033 -0.00061 -0.00094 1.91583 A10 1.91019 0.00004 0.00038 0.00023 0.00062 1.91081 A11 1.91019 0.00004 0.00038 0.00023 0.00062 1.91081 A12 1.86579 0.00005 0.00006 0.00083 0.00088 1.86667 A13 1.94661 -0.00024 -0.00163 -0.00036 -0.00199 1.94462 A14 1.96928 0.00007 0.00070 0.00034 0.00103 1.97031 A15 1.96928 0.00007 0.00070 0.00034 0.00103 1.97031 A16 1.82603 0.00003 -0.00044 -0.00047 -0.00091 1.82513 A17 1.82603 0.00003 -0.00044 -0.00047 -0.00091 1.82513 A18 1.91607 0.00002 0.00095 0.00050 0.00145 1.91751 A19 1.93847 -0.00004 -0.00001 -0.00020 -0.00021 1.93826 A20 1.94020 -0.00005 -0.00018 -0.00016 -0.00034 1.93986 A21 1.94020 -0.00005 -0.00018 -0.00016 -0.00034 1.93986 A22 1.88140 0.00005 0.00021 0.00011 0.00032 1.88172 A23 1.88140 0.00005 0.00021 0.00011 0.00032 1.88172 A24 1.87950 0.00006 -0.00004 0.00035 0.00031 1.87981 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02352 0.00001 0.00016 -0.00014 0.00002 -1.02350 D3 1.02352 -0.00001 -0.00016 0.00014 -0.00002 1.02350 D4 -1.01357 -0.00001 0.00003 -0.00034 -0.00030 -1.01388 D5 1.10450 -0.00000 0.00019 -0.00048 -0.00028 1.10421 D6 -3.13165 -0.00002 -0.00012 -0.00019 -0.00032 -3.13197 D7 1.01357 0.00001 -0.00003 0.00034 0.00030 1.01388 D8 3.13165 0.00002 0.00012 0.00019 0.00032 3.13197 D9 -1.10450 0.00000 -0.00019 0.00048 0.00028 -1.10421 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04678 0.00000 0.00014 -0.00011 0.00003 -1.04675 D12 1.04678 -0.00000 -0.00014 0.00011 -0.00003 1.04675 D13 1.01499 0.00004 0.00008 0.00065 0.00073 1.01571 D14 3.10980 0.00004 0.00022 0.00054 0.00076 3.11056 D15 -1.07983 0.00004 -0.00006 0.00076 0.00070 -1.07913 D16 -1.01499 -0.00004 -0.00008 -0.00065 -0.00073 -1.01571 D17 1.07983 -0.00004 0.00006 -0.00076 -0.00070 1.07913 D18 -3.10980 -0.00004 -0.00022 -0.00054 -0.00076 -3.11056 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09212 -0.00007 -0.00120 -0.00062 -0.00182 -1.09394 D21 1.09212 0.00007 0.00120 0.00062 0.00182 1.09394 D22 1.01969 0.00005 0.00026 0.00063 0.00089 1.02058 D23 3.06916 -0.00002 -0.00095 0.00002 -0.00093 3.06823 D24 -1.02979 0.00012 0.00146 0.00125 0.00271 -1.02708 D25 -1.01969 -0.00005 -0.00026 -0.00063 -0.00089 -1.02058 D26 1.02979 -0.00012 -0.00146 -0.00125 -0.00271 1.02708 D27 -3.06916 0.00002 0.00095 -0.00002 0.00093 -3.06823 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.004322 0.001800 NO RMS Displacement 0.001062 0.001200 YES Predicted change in Energy=-1.804444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030262 0.000000 -0.003272 2 6 0 0.019579 -0.000000 1.534162 3 6 0 1.451993 0.000000 2.039477 4 35 0 1.521254 -0.000000 4.035851 5 1 0 2.005113 -0.892078 1.745899 6 1 0 2.005113 0.892078 1.745899 7 1 0 -0.505305 0.881520 1.922390 8 1 0 -0.505305 -0.881520 1.922390 9 6 0 -1.465628 -0.000000 -0.539575 10 1 0 -1.476466 -0.000000 -1.635159 11 1 0 -2.015339 -0.885533 -0.198616 12 1 0 -2.015339 0.885533 -0.198616 13 1 0 0.505297 0.879538 -0.385415 14 1 0 0.505297 -0.879538 -0.385415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538242 0.000000 3 C 2.523867 1.518931 0.000000 4 Br 4.326860 2.917786 1.997575 0.000000 5 H 2.828102 2.187003 1.089923 2.504755 0.000000 6 H 2.828102 2.187003 1.089923 2.504755 1.784155 7 H 2.170465 1.096951 2.149837 3.057897 3.078798 8 H 2.170465 1.096951 2.149837 3.057897 2.516637 9 C 1.532284 2.550730 3.894100 5.464063 4.250322 10 H 2.180495 3.504675 4.698811 6.414568 4.934446 11 H 2.182397 2.815596 4.220856 5.587699 4.466008 12 H 2.182397 2.815596 4.220856 5.587699 4.806774 13 H 1.098382 2.166630 2.747712 4.620968 3.151281 14 H 1.098382 2.166630 2.747712 4.620968 2.606167 6 7 8 9 10 6 H 0.000000 7 H 2.516637 0.000000 8 H 3.078798 1.763039 0.000000 9 C 4.250322 2.785780 2.785780 0.000000 10 H 4.934446 3.791621 3.791621 1.095638 0.000000 11 H 4.806774 3.146641 2.603630 1.096633 1.771499 12 H 4.466008 2.603630 3.146641 1.096633 1.771499 13 H 2.606167 2.519382 3.073858 2.163769 2.502565 14 H 3.151281 3.073858 2.519382 2.163769 2.502565 11 12 13 14 11 H 0.000000 12 H 1.771066 0.000000 13 H 3.082852 2.527555 0.000000 14 H 2.527555 3.082852 1.759076 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C4HBr),X(H8)] Deg. of freedom 21 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 2.500808 0.446227 -0.000000 2 6 0 1.122480 -0.236708 -0.000000 3 6 0 -0.000000 0.786615 0.000000 4 35 0 -1.791920 -0.096181 0.000000 5 1 0 -0.002803 1.412812 0.892078 6 1 0 -0.002803 1.412812 -0.892078 7 1 0 1.028529 -0.882771 -0.881520 8 1 0 1.028529 -0.882771 0.881520 9 6 0 3.651990 -0.565047 -0.000000 10 1 0 4.622526 -0.056637 -0.000000 11 1 0 3.611430 -1.210640 0.885533 12 1 0 3.611430 -1.210640 -0.885533 13 1 0 2.584349 1.098820 -0.879538 14 1 0 2.584349 1.098820 0.879538 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6739546 0.8953130 0.8652349 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 231 primitive gaussians, 108 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 307.1552193880 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.500808 0.446227 -0.000000 2 C 2 1.9255 1.100 1.122480 -0.236708 -0.000000 3 C 3 1.9255 1.100 0.000000 0.786615 0.000000 4 Br 4 2.0945 1.100 -1.791920 -0.096181 0.000000 5 H 5 1.4430 1.100 -0.002803 1.412812 0.892078 6 H 6 1.4430 1.100 -0.002803 1.412812 -0.892078 7 H 7 1.4430 1.100 1.028529 -0.882771 -0.881520 8 H 8 1.4430 1.100 1.028529 -0.882771 0.881520 9 C 9 1.9255 1.100 3.651990 -0.565047 -0.000000 10 H 10 1.4430 1.100 4.622526 -0.056637 -0.000000 11 H 11 1.4430 1.100 3.611430 -1.210640 0.885533 12 H 12 1.4430 1.100 3.611430 -1.210640 -0.885533 13 H 13 1.4430 1.100 2.584349 1.098820 -0.879538 14 H 14 1.4430 1.100 2.584349 1.098820 0.879538 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.53D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/513489/Gau-11989.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000134 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') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=28559689. 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. Inv3: Mode=1 IEnd= 4907523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1247. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1272 1138. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1247. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1272 1138. Error on total polarization charges = 0.00938 SCF Done: E(RB3LYP) = -2729.56587046 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0064 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000153356 -0.000000000 -0.000147887 2 6 -0.000127620 -0.000000000 0.000115215 3 6 0.000035860 0.000000000 -0.000015032 4 35 0.000006911 -0.000000000 0.000049666 5 1 -0.000013821 -0.000007437 -0.000002616 6 1 -0.000013821 0.000007437 -0.000002616 7 1 0.000041376 0.000009852 -0.000013950 8 1 0.000041376 -0.000009852 -0.000013950 9 6 -0.000120382 0.000000000 -0.000005454 10 1 0.000010129 -0.000000000 -0.000005743 11 1 0.000017259 -0.000011265 0.000006243 12 1 0.000017259 0.000011265 0.000006243 13 1 -0.000023941 0.000002474 0.000014941 14 1 -0.000023941 -0.000002474 0.000014941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153356 RMS 0.000048961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116208 RMS 0.000023175 Search for a local minimum. Step number 5 out of a maximum of 74 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= -2.03D-06 DEPred=-1.80D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-03 DXNew= 8.4853D-01 2.1666D-02 Trust test= 1.12D+00 RLast= 7.22D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.03449 0.03566 Eigenvalues --- 0.04065 0.04409 0.04770 0.05408 0.05418 Eigenvalues --- 0.05429 0.08149 0.08251 0.11999 0.12143 Eigenvalues --- 0.13365 0.15325 0.16000 0.16000 0.16043 Eigenvalues --- 0.17583 0.21239 0.22735 0.23590 0.27590 Eigenvalues --- 0.28524 0.32646 0.34721 0.34790 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34822 0.34903 Eigenvalues --- 0.36650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.36954089D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21361 -0.24789 0.03428 Iteration 1 RMS(Cart)= 0.00027082 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 9.87D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90686 0.00012 0.00031 0.00023 0.00053 2.90739 R2 2.89560 0.00007 0.00025 0.00003 0.00028 2.89588 R3 2.07564 -0.00001 -0.00003 -0.00004 -0.00007 2.07557 R4 2.07564 -0.00001 -0.00003 -0.00004 -0.00007 2.07557 R5 2.87036 0.00002 0.00026 -0.00019 0.00007 2.87043 R6 2.07294 -0.00002 -0.00004 -0.00004 -0.00008 2.07286 R7 2.07294 -0.00002 -0.00004 -0.00004 -0.00008 2.07286 R8 3.77487 0.00005 0.00010 0.00031 0.00041 3.77528 R9 2.05966 -0.00000 0.00001 -0.00003 -0.00002 2.05964 R10 2.05966 -0.00000 0.00001 -0.00003 -0.00002 2.05964 R11 2.07045 0.00001 -0.00003 0.00003 0.00000 2.07046 R12 2.07234 0.00000 -0.00001 0.00001 -0.00001 2.07233 R13 2.07234 0.00000 -0.00001 0.00001 -0.00001 2.07233 A1 1.96078 -0.00006 -0.00015 -0.00034 -0.00048 1.96029 A2 1.90915 0.00002 -0.00007 0.00010 0.00002 1.90917 A3 1.90915 0.00002 -0.00007 0.00010 0.00002 1.90917 A4 1.91238 0.00001 0.00006 -0.00004 0.00003 1.91241 A5 1.91238 0.00001 0.00006 -0.00004 0.00003 1.91241 A6 1.85712 0.00000 0.00018 0.00025 0.00043 1.85755 A7 1.94235 0.00002 -0.00002 -0.00003 -0.00006 1.94229 A8 1.91583 -0.00000 -0.00016 0.00012 -0.00004 1.91579 A9 1.91583 -0.00000 -0.00016 0.00012 -0.00004 1.91579 A10 1.91081 -0.00002 0.00009 -0.00027 -0.00019 1.91062 A11 1.91081 -0.00002 0.00009 -0.00027 -0.00019 1.91062 A12 1.86667 0.00002 0.00018 0.00035 0.00053 1.86720 A13 1.94462 0.00002 -0.00023 0.00018 -0.00006 1.94456 A14 1.97031 -0.00002 0.00014 -0.00021 -0.00007 1.97024 A15 1.97031 -0.00002 0.00014 -0.00021 -0.00007 1.97024 A16 1.82513 0.00000 -0.00014 0.00013 -0.00002 1.82511 A17 1.82513 0.00000 -0.00014 0.00013 -0.00002 1.82511 A18 1.91751 0.00002 0.00020 0.00004 0.00024 1.91775 A19 1.93826 -0.00001 -0.00004 -0.00005 -0.00009 1.93817 A20 1.93986 -0.00002 -0.00005 -0.00013 -0.00018 1.93968 A21 1.93986 -0.00002 -0.00005 -0.00013 -0.00018 1.93968 A22 1.88172 0.00001 0.00004 0.00008 0.00013 1.88185 A23 1.88172 0.00001 0.00004 0.00008 0.00013 1.88185 A24 1.87981 0.00002 0.00007 0.00016 0.00023 1.88004 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02350 -0.00001 -0.00002 -0.00028 -0.00030 -1.02380 D3 1.02350 0.00001 0.00002 0.00028 0.00030 1.02380 D4 -1.01388 -0.00001 -0.00007 -0.00020 -0.00027 -1.01415 D5 1.10421 -0.00002 -0.00008 -0.00049 -0.00057 1.10364 D6 -3.13197 0.00000 -0.00005 0.00008 0.00003 -3.13194 D7 1.01388 0.00001 0.00007 0.00020 0.00027 1.01415 D8 3.13197 -0.00000 0.00005 -0.00008 -0.00003 3.13194 D9 -1.10421 0.00002 0.00008 0.00049 0.00057 -1.10364 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04675 -0.00000 -0.00001 -0.00001 -0.00002 -1.04677 D12 1.04675 0.00000 0.00001 0.00001 0.00002 1.04677 D13 1.01571 0.00001 0.00015 0.00013 0.00027 1.01599 D14 3.11056 0.00001 0.00014 0.00012 0.00025 3.11081 D15 -1.07913 0.00001 0.00016 0.00014 0.00030 -1.07883 D16 -1.01571 -0.00001 -0.00015 -0.00013 -0.00027 -1.01599 D17 1.07913 -0.00001 -0.00016 -0.00014 -0.00030 1.07883 D18 -3.11056 -0.00001 -0.00014 -0.00012 -0.00025 -3.11081 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09394 0.00000 -0.00025 0.00014 -0.00010 -1.09404 D21 1.09394 -0.00000 0.00025 -0.00014 0.00010 1.09404 D22 1.02058 0.00000 0.00016 0.00005 0.00021 1.02079 D23 3.06823 0.00001 -0.00009 0.00020 0.00011 3.06834 D24 -1.02708 0.00000 0.00041 -0.00009 0.00032 -1.02676 D25 -1.02058 -0.00000 -0.00016 -0.00005 -0.00021 -1.02079 D26 1.02708 -0.00000 -0.00041 0.00009 -0.00032 1.02676 D27 -3.06823 -0.00001 0.00009 -0.00020 -0.00011 -3.06834 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-1.181723D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5382 -DE/DX = 0.0001 ! ! R2 R(1,9) 1.5323 -DE/DX = 0.0001 ! ! R3 R(1,13) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5189 -DE/DX = 0.0 ! ! R6 R(2,7) 1.097 -DE/DX = 0.0 ! ! R7 R(2,8) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9976 -DE/DX = 0.0001 ! ! R9 R(3,5) 1.0899 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0956 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0966 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0966 -DE/DX = 0.0 ! ! A1 A(2,1,9) 112.3442 -DE/DX = -0.0001 ! ! A2 A(2,1,13) 109.3861 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.3861 -DE/DX = 0.0 ! ! A4 A(9,1,13) 109.5712 -DE/DX = 0.0 ! ! A5 A(9,1,14) 109.5712 -DE/DX = 0.0 ! ! A6 A(13,1,14) 106.405 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2882 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.7688 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.7688 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.4813 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.4813 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.9523 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4184 -DE/DX = 0.0 ! ! A14 A(2,3,5) 112.8905 -DE/DX = 0.0 ! ! A15 A(2,3,6) 112.8905 -DE/DX = 0.0 ! ! A16 A(4,3,5) 104.5721 -DE/DX = 0.0 ! ! A17 A(4,3,6) 104.5721 -DE/DX = 0.0 ! ! A18 A(5,3,6) 109.8654 -DE/DX = 0.0 ! ! A19 A(1,9,10) 111.0543 -DE/DX = 0.0 ! ! A20 A(1,9,11) 111.146 -DE/DX = 0.0 ! ! A21 A(1,9,12) 111.146 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.8147 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.8147 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.7051 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -58.6424 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 58.6424 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -58.0908 -DE/DX = 0.0 ! ! D5 D(13,1,2,7) 63.2668 -DE/DX = 0.0 ! ! D6 D(13,1,2,8) -179.4485 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 58.0908 -DE/DX = 0.0 ! ! D8 D(14,1,2,7) 179.4485 -DE/DX = 0.0 ! ! D9 D(14,1,2,8) -63.2668 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -59.9743 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 59.9743 -DE/DX = 0.0 ! ! D13 D(13,1,9,10) 58.1962 -DE/DX = 0.0 ! ! D14 D(13,1,9,11) 178.2219 -DE/DX = 0.0 ! ! D15 D(13,1,9,12) -61.8296 -DE/DX = 0.0 ! ! D16 D(14,1,9,10) -58.1962 -DE/DX = 0.0 ! ! D17 D(14,1,9,11) 61.8296 -DE/DX = 0.0 ! ! D18 D(14,1,9,12) -178.2219 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -62.6782 -DE/DX = 0.0 ! ! D21 D(1,2,3,6) 62.6782 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) 58.4747 -DE/DX = 0.0 ! ! D23 D(7,2,3,5) 175.7965 -DE/DX = 0.0 ! ! D24 D(7,2,3,6) -58.8472 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -58.4747 -DE/DX = 0.0 ! ! D26 D(8,2,3,5) 58.8472 -DE/DX = 0.0 ! ! D27 D(8,2,3,6) -175.7965 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030262 0.000000 -0.003272 2 6 0 0.019579 -0.000000 1.534162 3 6 0 1.451993 0.000000 2.039477 4 35 0 1.521254 -0.000000 4.035851 5 1 0 2.005113 -0.892078 1.745899 6 1 0 2.005113 0.892078 1.745899 7 1 0 -0.505305 0.881520 1.922390 8 1 0 -0.505305 -0.881520 1.922390 9 6 0 -1.465628 -0.000000 -0.539575 10 1 0 -1.476466 -0.000000 -1.635159 11 1 0 -2.015339 -0.885533 -0.198616 12 1 0 -2.015339 0.885533 -0.198616 13 1 0 0.505297 0.879538 -0.385415 14 1 0 0.505297 -0.879538 -0.385415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538242 0.000000 3 C 2.523867 1.518931 0.000000 4 Br 4.326860 2.917786 1.997575 0.000000 5 H 2.828102 2.187003 1.089923 2.504755 0.000000 6 H 2.828102 2.187003 1.089923 2.504755 1.784155 7 H 2.170465 1.096951 2.149837 3.057897 3.078798 8 H 2.170465 1.096951 2.149837 3.057897 2.516637 9 C 1.532284 2.550730 3.894100 5.464063 4.250322 10 H 2.180495 3.504675 4.698811 6.414568 4.934446 11 H 2.182397 2.815596 4.220856 5.587699 4.466008 12 H 2.182397 2.815596 4.220856 5.587699 4.806774 13 H 1.098382 2.166630 2.747712 4.620968 3.151281 14 H 1.098382 2.166630 2.747712 4.620968 2.606167 6 7 8 9 10 6 H 0.000000 7 H 2.516637 0.000000 8 H 3.078798 1.763039 0.000000 9 C 4.250322 2.785780 2.785780 0.000000 10 H 4.934446 3.791621 3.791621 1.095638 0.000000 11 H 4.806774 3.146641 2.603630 1.096633 1.771499 12 H 4.466008 2.603630 3.146641 1.096633 1.771499 13 H 2.606167 2.519382 3.073858 2.163769 2.502565 14 H 3.151281 3.073858 2.519382 2.163769 2.502565 11 12 13 14 11 H 0.000000 12 H 1.771066 0.000000 13 H 3.082852 2.527555 0.000000 14 H 2.527555 3.082852 1.759076 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C4HBr),X(H8)] Deg. of freedom 21 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 2.500808 0.446227 -0.000000 2 6 0 1.122480 -0.236708 -0.000000 3 6 0 0.000000 0.786615 -0.000000 4 35 0 -1.791920 -0.096181 0.000000 5 1 0 -0.002803 1.412812 0.892078 6 1 0 -0.002803 1.412812 -0.892078 7 1 0 1.028529 -0.882771 -0.881520 8 1 0 1.028529 -0.882771 0.881520 9 6 0 3.651990 -0.565047 -0.000000 10 1 0 4.622526 -0.056637 -0.000000 11 1 0 3.611430 -1.210640 0.885533 12 1 0 3.611430 -1.210640 -0.885533 13 1 0 2.584349 1.098820 -0.879538 14 1 0 2.584349 1.098820 0.879538 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6739546 0.8953130 0.8652349 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.89630 -61.85894 -56.37951 -56.37604 -56.37597 Alpha occ. eigenvalues -- -10.23947 -10.19114 -10.18593 -10.17448 -8.57054 Alpha occ. eigenvalues -- -6.52379 -6.51206 -6.51193 -2.63954 -2.63628 Alpha occ. eigenvalues -- -2.63618 -2.62683 -2.62683 -0.81900 -0.76970 Alpha occ. eigenvalues -- -0.70466 -0.62264 -0.58557 -0.48462 -0.43567 Alpha occ. eigenvalues -- -0.43148 -0.41293 -0.37717 -0.36763 -0.34609 Alpha occ. eigenvalues -- -0.33137 -0.32899 -0.27523 -0.27485 Alpha virt. eigenvalues -- -0.00040 0.09410 0.11774 0.12615 0.14475 Alpha virt. eigenvalues -- 0.17151 0.17432 0.17749 0.19385 0.19439 Alpha virt. eigenvalues -- 0.22980 0.23922 0.24488 0.29198 0.43595 Alpha virt. eigenvalues -- 0.43693 0.45630 0.45787 0.47746 0.49923 Alpha virt. eigenvalues -- 0.51099 0.51871 0.54983 0.55531 0.59965 Alpha virt. eigenvalues -- 0.60075 0.63471 0.66720 0.73952 0.74835 Alpha virt. eigenvalues -- 0.77563 0.81488 0.82605 0.85480 0.89102 Alpha virt. eigenvalues -- 0.90551 0.92191 0.92416 0.92901 0.94995 Alpha virt. eigenvalues -- 0.96177 0.98906 1.09391 1.13153 1.35944 Alpha virt. eigenvalues -- 1.44006 1.45973 1.49076 1.57001 1.61821 Alpha virt. eigenvalues -- 1.73040 1.82013 1.87356 1.89344 1.94264 Alpha virt. eigenvalues -- 1.94467 2.00262 2.03901 2.10797 2.23989 Alpha virt. eigenvalues -- 2.24243 2.26284 2.37501 2.38596 2.40230 Alpha virt. eigenvalues -- 2.55212 2.65588 2.75050 4.11001 4.21946 Alpha virt. eigenvalues -- 4.34622 4.50410 8.61778 72.82526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974159 0.360989 -0.036987 0.004356 -0.002254 -0.002254 2 C 0.360989 5.021462 0.354491 -0.046498 -0.034334 -0.034334 3 C -0.036987 0.354491 5.078398 0.235262 0.370133 0.370133 4 Br 0.004356 -0.046498 0.235262 35.085126 -0.037813 -0.037813 5 H -0.002254 -0.034334 0.370133 -0.037813 0.532692 -0.033645 6 H -0.002254 -0.034334 0.370133 -0.037813 -0.033645 0.532692 7 H -0.036239 0.377522 -0.039648 0.001060 0.005125 -0.005218 8 H -0.036239 0.377522 -0.039648 0.001060 -0.005218 0.005125 9 C 0.373488 -0.040259 0.003504 -0.000137 -0.000026 -0.000026 10 H -0.027940 0.004044 -0.000133 0.000002 0.000002 0.000002 11 H -0.034538 -0.004617 0.000046 -0.000002 0.000002 0.000005 12 H -0.034538 -0.004617 0.000046 -0.000002 0.000005 0.000002 13 H 0.378703 -0.039934 -0.003292 -0.000032 -0.000419 0.004203 14 H 0.378703 -0.039934 -0.003292 -0.000032 0.004203 -0.000419 7 8 9 10 11 12 1 C -0.036239 -0.036239 0.373488 -0.027940 -0.034538 -0.034538 2 C 0.377522 0.377522 -0.040259 0.004044 -0.004617 -0.004617 3 C -0.039648 -0.039648 0.003504 -0.000133 0.000046 0.000046 4 Br 0.001060 0.001060 -0.000137 0.000002 -0.000002 -0.000002 5 H 0.005125 -0.005218 -0.000026 0.000002 0.000002 0.000005 6 H -0.005218 0.005125 -0.000026 0.000002 0.000005 0.000002 7 H 0.576944 -0.037127 -0.002916 -0.000022 -0.000379 0.004453 8 H -0.037127 0.576944 -0.002916 -0.000022 0.004453 -0.000379 9 C -0.002916 -0.002916 5.059337 0.374122 0.378757 0.378757 10 H -0.000022 -0.000022 0.374122 0.566176 -0.030303 -0.030303 11 H -0.000379 0.004453 0.378757 -0.030303 0.568821 -0.031992 12 H 0.004453 -0.000379 0.378757 -0.030303 -0.031992 0.568821 13 H -0.005134 0.005417 -0.036734 -0.002747 0.005015 -0.004356 14 H 0.005417 -0.005134 -0.036734 -0.002747 -0.004356 0.005015 13 14 1 C 0.378703 0.378703 2 C -0.039934 -0.039934 3 C -0.003292 -0.003292 4 Br -0.000032 -0.000032 5 H -0.000419 0.004203 6 H 0.004203 -0.000419 7 H -0.005134 0.005417 8 H 0.005417 -0.005134 9 C -0.036734 -0.036734 10 H -0.002747 -0.002747 11 H 0.005015 -0.004356 12 H -0.004356 0.005015 13 H 0.593367 -0.038668 14 H -0.038668 0.593367 Mulliken charges: 1 1 C -0.259411 2 C -0.251503 3 C -0.289014 4 Br -0.204537 5 H 0.201548 6 H 0.201548 7 H 0.156163 8 H 0.156163 9 C -0.448220 10 H 0.149869 11 H 0.149088 12 H 0.149088 13 H 0.144610 14 H 0.144610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029809 2 C 0.060823 3 C 0.114081 4 Br -0.204537 9 C -0.000176 Electronic spatial extent (au): = 1261.9076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7980 Y= 1.0364 Z= -0.0000 Tot= 2.9838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0849 YY= -44.2207 ZZ= -44.6708 XY= 0.5641 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7594 YY= 1.1048 ZZ= 0.6546 XY= 0.5641 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.4442 YYY= -0.4751 ZZZ= -0.0000 XYY= -18.0682 XXY= -2.1031 XXZ= -0.0000 XZZ= -16.1092 YZZ= 0.1133 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1308.7169 YYYY= -133.9604 ZZZZ= -74.5925 XXXY= 39.8817 XXXZ= -0.0000 YYYX= 21.8932 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -244.8599 XXZZ= -235.1629 YYZZ= -31.1648 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 5.9260 N-N= 3.071552193880D+02 E-N=-7.112879735467D+03 KE= 2.712267389377D+03 Symmetry A' KE= 2.327264197111D+03 Symmetry A" KE= 3.850031922667D+02 B after Tr= -0.030574 -0.000000 -0.071491 Rot= 0.999994 0.000000 0.003458 0.000000 Ang= 0.40 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 Br,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 H,9,B9,1,A8,2,D7,0 H,9,B10,1,A9,2,D8,0 H,9,B11,1,A10,2,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.5382421 B2=1.5189313 B3=1.99757514 B4=1.08992308 B5=1.08992308 B6=1.09695092 B7=1.09695092 B8=1.53228411 B9=1.09563759 B10=1.09663331 B11=1.09663331 B12=1.09838234 B13=1.09838234 A1=111.28818282 A2=111.41839436 A3=112.89048201 A4=112.89048201 A5=109.7688409 A6=109.7688409 A7=112.3442402 A8=111.05425623 A9=111.14597689 A10=111.14597689 A11=109.3861254 A12=109.3861254 D1=180. D2=-62.67815843 D3=62.67815843 D4=121.35763678 D5=-121.35763678 D6=180. D7=180. D8=-59.97427846 D9=59.97427846 D10=-58.09082244 D11=58.09082244 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C4H9Br1\BESSELMAN\03-Aug-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Acetonitrile) Geom= Connectivity\\C4H9Br in acetonitrile\\0,1\C,-0.0302623992,0.,-0.003272 3984\C,0.019578941,0.,1.5341620272\C,1.4519927437,0.,2.0394767806\Br,1 .5212543343,0.,4.0358508077\H,2.005113252,-0.8920775473,1.7458993966\H ,2.005113252,0.8920775473,1.7458993966\H,-0.5053051056,0.8815195738,1. 922390431\H,-0.5053051056,-0.8815195738,1.922390431\C,-1.4656278507,0. ,-0.5395751269\H,-1.4764664848,0.,-1.635159105\H,-2.0153393739,-0.8855 331439,-0.1986163328\H,-2.0153393739,0.8855331439,-0.1986163328\H,0.50 52965874,0.8795381577,-0.3854149891\H,0.5052965874,-0.8795381577,-0.38 54149891\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2729.5658705\RMSD=5. 600e-09\RMSF=4.896e-05\Dipole=-0.1611541,0.,-1.1628039\Quadrupole=-0.0 040343,0.4867087,-0.4826744,0.,-1.1190543,0.\PG=CS [SG(C4H1Br1),X(H8)] \\@ The archive entry for this job was punched. TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 9 minutes 58.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 52.9 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 3 13:13:20 2020. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/513489/Gau-11989.chk" ---------------------- C4H9Br in acetonitrile ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0302623992,0.,-0.0032723984 C,0,0.019578941,0.,1.5341620272 C,0,1.4519927437,0.,2.0394767806 Br,0,1.5212543343,0.,4.0358508077 H,0,2.005113252,-0.8920775473,1.7458993966 H,0,2.005113252,0.8920775473,1.7458993966 H,0,-0.5053051056,0.8815195738,1.922390431 H,0,-0.5053051056,-0.8815195738,1.922390431 C,0,-1.4656278507,0.,-0.5395751269 H,0,-1.4764664848,0.,-1.635159105 H,0,-2.0153393739,-0.8855331439,-0.1986163328 H,0,-2.0153393739,0.8855331439,-0.1986163328 H,0,0.5052965874,0.8795381577,-0.3854149891 H,0,0.5052965874,-0.8795381577,-0.3854149891 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5382 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5323 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0984 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0984 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5189 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.097 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.097 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.9976 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0956 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0966 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.0966 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 112.3442 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 109.3861 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.3861 calculate D2E/DX2 analytically ! ! A4 A(9,1,13) 109.5712 calculate D2E/DX2 analytically ! ! A5 A(9,1,14) 109.5712 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 106.405 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.2882 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.7688 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.7688 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.4813 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.4813 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 106.9523 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.4184 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 112.8905 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 112.8905 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 104.5721 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 104.5721 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 109.8654 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 111.0543 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 111.146 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 111.146 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.8147 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 107.8147 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 107.7051 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -58.6424 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 58.6424 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -58.0908 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,7) 63.2668 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,8) -179.4485 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 58.0908 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,7) 179.4485 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,8) -63.2668 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -59.9743 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) 59.9743 calculate D2E/DX2 analytically ! ! D13 D(13,1,9,10) 58.1962 calculate D2E/DX2 analytically ! ! D14 D(13,1,9,11) 178.2219 calculate D2E/DX2 analytically ! ! D15 D(13,1,9,12) -61.8296 calculate D2E/DX2 analytically ! ! D16 D(14,1,9,10) -58.1962 calculate D2E/DX2 analytically ! ! D17 D(14,1,9,11) 61.8296 calculate D2E/DX2 analytically ! ! D18 D(14,1,9,12) -178.2219 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -62.6782 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,6) 62.6782 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,4) 58.4747 calculate D2E/DX2 analytically ! ! D23 D(7,2,3,5) 175.7965 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,6) -58.8472 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -58.4747 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,5) 58.8472 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,6) -175.7965 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.030262 0.000000 -0.003272 2 6 0 0.019579 -0.000000 1.534162 3 6 0 1.451993 0.000000 2.039477 4 35 0 1.521254 -0.000000 4.035851 5 1 0 2.005113 -0.892078 1.745899 6 1 0 2.005113 0.892078 1.745899 7 1 0 -0.505305 0.881520 1.922390 8 1 0 -0.505305 -0.881520 1.922390 9 6 0 -1.465628 -0.000000 -0.539575 10 1 0 -1.476466 -0.000000 -1.635159 11 1 0 -2.015339 -0.885533 -0.198616 12 1 0 -2.015339 0.885533 -0.198616 13 1 0 0.505297 0.879538 -0.385415 14 1 0 0.505297 -0.879538 -0.385415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538242 0.000000 3 C 2.523867 1.518931 0.000000 4 Br 4.326860 2.917786 1.997575 0.000000 5 H 2.828102 2.187003 1.089923 2.504755 0.000000 6 H 2.828102 2.187003 1.089923 2.504755 1.784155 7 H 2.170465 1.096951 2.149837 3.057897 3.078798 8 H 2.170465 1.096951 2.149837 3.057897 2.516637 9 C 1.532284 2.550730 3.894100 5.464063 4.250322 10 H 2.180495 3.504675 4.698811 6.414568 4.934446 11 H 2.182397 2.815596 4.220856 5.587699 4.466008 12 H 2.182397 2.815596 4.220856 5.587699 4.806774 13 H 1.098382 2.166630 2.747712 4.620968 3.151281 14 H 1.098382 2.166630 2.747712 4.620968 2.606167 6 7 8 9 10 6 H 0.000000 7 H 2.516637 0.000000 8 H 3.078798 1.763039 0.000000 9 C 4.250322 2.785780 2.785780 0.000000 10 H 4.934446 3.791621 3.791621 1.095638 0.000000 11 H 4.806774 3.146641 2.603630 1.096633 1.771499 12 H 4.466008 2.603630 3.146641 1.096633 1.771499 13 H 2.606167 2.519382 3.073858 2.163769 2.502565 14 H 3.151281 3.073858 2.519382 2.163769 2.502565 11 12 13 14 11 H 0.000000 12 H 1.771066 0.000000 13 H 3.082852 2.527555 0.000000 14 H 2.527555 3.082852 1.759076 0.000000 Stoichiometry C4H9Br Framework group CS[SG(C4HBr),X(H8)] Deg. of freedom 21 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 2.500808 0.446227 -0.000000 2 6 0 1.122480 -0.236708 -0.000000 3 6 0 0.000000 0.786615 0.000000 4 35 0 -1.791920 -0.096181 0.000000 5 1 0 -0.002803 1.412812 0.892078 6 1 0 -0.002803 1.412812 -0.892078 7 1 0 1.028529 -0.882771 -0.881520 8 1 0 1.028529 -0.882771 0.881520 9 6 0 3.651990 -0.565047 -0.000000 10 1 0 4.622526 -0.056637 -0.000000 11 1 0 3.611430 -1.210640 0.885533 12 1 0 3.611430 -1.210640 -0.885533 13 1 0 2.584349 1.098820 -0.879538 14 1 0 2.584349 1.098820 0.879538 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6739546 0.8953130 0.8652349 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 231 primitive gaussians, 108 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 307.1552193880 Hartrees. NAtoms= 14 NActive= 14 NUniq= 10 SFac= 1.96D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.500808 0.446227 -0.000000 2 C 2 1.9255 1.100 1.122480 -0.236708 -0.000000 3 C 3 1.9255 1.100 0.000000 0.786615 0.000000 4 Br 4 2.0945 1.100 -1.791920 -0.096181 0.000000 5 H 5 1.4430 1.100 -0.002803 1.412812 0.892078 6 H 6 1.4430 1.100 -0.002803 1.412812 -0.892078 7 H 7 1.4430 1.100 1.028529 -0.882771 -0.881520 8 H 8 1.4430 1.100 1.028529 -0.882771 0.881520 9 C 9 1.9255 1.100 3.651990 -0.565047 -0.000000 10 H 10 1.4430 1.100 4.622526 -0.056637 -0.000000 11 H 11 1.4430 1.100 3.611430 -1.210640 0.885533 12 H 12 1.4430 1.100 3.611430 -1.210640 -0.885533 13 H 13 1.4430 1.100 2.584349 1.098820 -0.879538 14 H 14 1.4430 1.100 2.584349 1.098820 0.879538 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.53D-04 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/513489/Gau-11989.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=28559689. 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. Inv3: Mode=1 IEnd= 4907523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 954. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1272 1138. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1247. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1272 1138. Error on total polarization charges = 0.00938 SCF Done: E(RB3LYP) = -2729.56587046 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 108 NOA= 34 NOB= 34 NVA= 74 NVB= 74 **** Warning!!: The largest alpha MO coefficient is 0.19674962D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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=28531951. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 7.62D-15 3.03D-09 XBig12= 5.49D+01 4.25D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 7.62D-15 3.03D-09 XBig12= 4.55D+00 5.51D-01. 33 vectors produced by pass 2 Test12= 7.62D-15 3.03D-09 XBig12= 7.85D-02 4.66D-02. 33 vectors produced by pass 3 Test12= 7.62D-15 3.03D-09 XBig12= 3.42D-04 2.75D-03. 33 vectors produced by pass 4 Test12= 7.62D-15 3.03D-09 XBig12= 5.78D-07 1.31D-04. 16 vectors produced by pass 5 Test12= 7.62D-15 3.03D-09 XBig12= 4.53D-10 2.96D-06. 3 vectors produced by pass 6 Test12= 7.62D-15 3.03D-09 XBig12= 3.13D-13 7.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 184 with 33 vectors. Isotropic polarizability for W= 0.000000 75.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.89630 -61.85894 -56.37951 -56.37604 -56.37597 Alpha occ. eigenvalues -- -10.23947 -10.19114 -10.18593 -10.17448 -8.57054 Alpha occ. eigenvalues -- -6.52379 -6.51206 -6.51193 -2.63954 -2.63628 Alpha occ. eigenvalues -- -2.63618 -2.62683 -2.62683 -0.81900 -0.76970 Alpha occ. eigenvalues -- -0.70466 -0.62264 -0.58557 -0.48462 -0.43567 Alpha occ. eigenvalues -- -0.43148 -0.41293 -0.37717 -0.36763 -0.34609 Alpha occ. eigenvalues -- -0.33137 -0.32899 -0.27523 -0.27485 Alpha virt. eigenvalues -- -0.00040 0.09410 0.11774 0.12615 0.14475 Alpha virt. eigenvalues -- 0.17151 0.17432 0.17749 0.19385 0.19439 Alpha virt. eigenvalues -- 0.22980 0.23922 0.24488 0.29198 0.43595 Alpha virt. eigenvalues -- 0.43693 0.45630 0.45787 0.47746 0.49923 Alpha virt. eigenvalues -- 0.51099 0.51871 0.54983 0.55531 0.59965 Alpha virt. eigenvalues -- 0.60075 0.63471 0.66720 0.73952 0.74835 Alpha virt. eigenvalues -- 0.77563 0.81488 0.82605 0.85480 0.89102 Alpha virt. eigenvalues -- 0.90551 0.92191 0.92416 0.92901 0.94995 Alpha virt. eigenvalues -- 0.96177 0.98906 1.09391 1.13153 1.35944 Alpha virt. eigenvalues -- 1.44006 1.45973 1.49076 1.57001 1.61821 Alpha virt. eigenvalues -- 1.73040 1.82013 1.87356 1.89344 1.94265 Alpha virt. eigenvalues -- 1.94467 2.00262 2.03901 2.10797 2.23989 Alpha virt. eigenvalues -- 2.24243 2.26284 2.37501 2.38596 2.40230 Alpha virt. eigenvalues -- 2.55212 2.65588 2.75050 4.11001 4.21946 Alpha virt. eigenvalues -- 4.34622 4.50410 8.61778 72.82526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974159 0.360989 -0.036987 0.004356 -0.002254 -0.002254 2 C 0.360989 5.021462 0.354491 -0.046498 -0.034334 -0.034334 3 C -0.036987 0.354491 5.078399 0.235262 0.370133 0.370133 4 Br 0.004356 -0.046498 0.235262 35.085126 -0.037813 -0.037813 5 H -0.002254 -0.034334 0.370133 -0.037813 0.532692 -0.033645 6 H -0.002254 -0.034334 0.370133 -0.037813 -0.033645 0.532692 7 H -0.036239 0.377522 -0.039648 0.001060 0.005125 -0.005218 8 H -0.036239 0.377522 -0.039648 0.001060 -0.005218 0.005125 9 C 0.373488 -0.040259 0.003504 -0.000137 -0.000026 -0.000026 10 H -0.027940 0.004044 -0.000133 0.000002 0.000002 0.000002 11 H -0.034538 -0.004617 0.000046 -0.000002 0.000002 0.000005 12 H -0.034538 -0.004617 0.000046 -0.000002 0.000005 0.000002 13 H 0.378703 -0.039934 -0.003292 -0.000032 -0.000419 0.004203 14 H 0.378703 -0.039934 -0.003292 -0.000032 0.004203 -0.000419 7 8 9 10 11 12 1 C -0.036239 -0.036239 0.373488 -0.027940 -0.034538 -0.034538 2 C 0.377522 0.377522 -0.040259 0.004044 -0.004617 -0.004617 3 C -0.039648 -0.039648 0.003504 -0.000133 0.000046 0.000046 4 Br 0.001060 0.001060 -0.000137 0.000002 -0.000002 -0.000002 5 H 0.005125 -0.005218 -0.000026 0.000002 0.000002 0.000005 6 H -0.005218 0.005125 -0.000026 0.000002 0.000005 0.000002 7 H 0.576944 -0.037127 -0.002916 -0.000022 -0.000379 0.004453 8 H -0.037127 0.576944 -0.002916 -0.000022 0.004453 -0.000379 9 C -0.002916 -0.002916 5.059337 0.374122 0.378757 0.378757 10 H -0.000022 -0.000022 0.374122 0.566176 -0.030303 -0.030303 11 H -0.000379 0.004453 0.378757 -0.030303 0.568821 -0.031992 12 H 0.004453 -0.000379 0.378757 -0.030303 -0.031992 0.568821 13 H -0.005134 0.005417 -0.036734 -0.002747 0.005015 -0.004356 14 H 0.005417 -0.005134 -0.036734 -0.002747 -0.004356 0.005015 13 14 1 C 0.378703 0.378703 2 C -0.039934 -0.039934 3 C -0.003292 -0.003292 4 Br -0.000032 -0.000032 5 H -0.000419 0.004203 6 H 0.004203 -0.000419 7 H -0.005134 0.005417 8 H 0.005417 -0.005134 9 C -0.036734 -0.036734 10 H -0.002747 -0.002747 11 H 0.005015 -0.004356 12 H -0.004356 0.005015 13 H 0.593368 -0.038668 14 H -0.038668 0.593368 Mulliken charges: 1 1 C -0.259411 2 C -0.251503 3 C -0.289014 4 Br -0.204537 5 H 0.201548 6 H 0.201548 7 H 0.156163 8 H 0.156163 9 C -0.448220 10 H 0.149869 11 H 0.149088 12 H 0.149088 13 H 0.144610 14 H 0.144610 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029809 2 C 0.060823 3 C 0.114081 4 Br -0.204537 9 C -0.000176 APT charges: 1 1 C 0.177905 2 C 0.040074 3 C 0.519454 4 Br -0.426167 5 H -0.048219 6 H -0.048219 7 H -0.035263 8 H -0.035263 9 C 0.106351 10 H -0.051718 11 H -0.037391 12 H -0.037391 13 H -0.062077 14 H -0.062077 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053751 2 C -0.030452 3 C 0.423016 4 Br -0.426167 9 C -0.020149 Electronic spatial extent (au): = 1261.9076 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7980 Y= 1.0364 Z= 0.0000 Tot= 2.9838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0849 YY= -44.2207 ZZ= -44.6708 XY= 0.5641 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7594 YY= 1.1048 ZZ= 0.6546 XY= 0.5641 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.4442 YYY= -0.4751 ZZZ= 0.0000 XYY= -18.0682 XXY= -2.1031 XXZ= 0.0000 XZZ= -16.1092 YZZ= 0.1133 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1308.7171 YYYY= -133.9604 ZZZZ= -74.5926 XXXY= 39.8817 XXXZ= 0.0000 YYYX= 21.8932 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -244.8600 XXZZ= -235.1630 YYZZ= -31.1648 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 5.9260 N-N= 3.071552193880D+02 E-N=-7.112879728245D+03 KE= 2.712267386964D+03 Symmetry A' KE= 2.327264195397D+03 Symmetry A" KE= 3.850031915669D+02 Exact polarizability: 96.084 5.678 66.804 0.000 -0.000 63.582 Approx polarizability: 100.201 9.505 76.464 0.000 -0.000 73.349 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -19.8867 -8.3586 -1.7589 0.0129 0.0155 0.0159 Low frequencies --- 96.1235 110.7399 138.1653 Diagonal vibrational polarizability: 9.1465831 2.3369268 4.9479259 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 -- 96.1212 110.7333 138.1650 Red. masses -- 2.3035 1.9143 3.6562 Frc consts -- 0.0125 0.0138 0.0411 IR Inten -- 1.0413 0.3939 1.6378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.08 0.00 -0.00 0.15 0.01 0.06 0.00 2 6 0.00 -0.00 0.24 0.00 -0.00 0.14 -0.06 0.23 0.00 3 6 0.00 -0.00 0.17 0.00 -0.00 -0.15 -0.07 0.22 -0.00 4 35 -0.00 0.00 -0.04 -0.00 0.00 0.00 0.06 -0.05 -0.00 5 1 -0.09 -0.01 0.18 -0.04 0.22 -0.30 -0.13 0.21 0.00 6 1 0.09 0.01 0.18 0.04 -0.22 -0.30 -0.13 0.21 -0.00 7 1 -0.10 -0.16 0.37 0.08 -0.14 0.23 -0.10 0.23 0.01 8 1 0.10 0.16 0.37 -0.08 0.14 0.23 -0.10 0.23 -0.01 9 6 0.00 0.00 -0.10 0.00 0.00 -0.13 -0.21 -0.19 -0.00 10 1 0.00 0.00 -0.40 0.00 0.00 -0.04 -0.09 -0.42 -0.00 11 1 0.18 0.18 0.04 0.03 -0.23 -0.30 -0.36 -0.18 -0.00 12 1 -0.18 -0.18 0.04 -0.03 0.23 -0.30 -0.36 -0.18 0.00 13 1 -0.15 -0.15 -0.20 -0.06 0.15 0.26 0.12 0.04 -0.00 14 1 0.15 0.15 -0.20 0.06 -0.15 0.26 0.12 0.04 0.00 4 5 6 A" A' A' Frequencies -- 249.7617 269.3575 386.7759 Red. masses -- 1.1210 5.0747 2.7662 Frc consts -- 0.0412 0.2169 0.2438 IR Inten -- 0.0328 4.9403 1.5367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.08 -0.32 -0.08 0.00 0.00 -0.20 0.00 2 6 -0.00 -0.00 0.04 -0.21 -0.18 -0.00 -0.15 0.06 0.00 3 6 -0.00 0.00 0.03 -0.04 -0.04 -0.00 -0.07 0.20 -0.00 4 35 0.00 0.00 -0.00 0.14 0.03 0.00 -0.00 -0.02 -0.00 5 1 -0.01 -0.00 0.03 0.07 -0.03 -0.00 -0.10 0.19 0.01 6 1 0.01 0.00 0.03 0.07 -0.03 0.00 -0.10 0.19 -0.01 7 1 -0.06 -0.08 0.11 -0.26 -0.16 -0.01 -0.31 0.08 0.00 8 1 0.06 0.08 0.11 -0.26 -0.16 0.01 -0.31 0.08 -0.00 9 6 -0.00 0.00 0.01 -0.18 0.13 -0.00 0.22 -0.00 -0.00 10 1 -0.00 0.00 0.58 -0.26 0.29 -0.00 0.05 0.31 -0.00 11 1 -0.36 -0.31 -0.22 -0.07 0.12 0.00 0.44 -0.01 0.01 12 1 0.36 0.31 -0.22 -0.07 0.12 -0.00 0.44 -0.01 -0.01 13 1 -0.01 -0.09 -0.15 -0.42 -0.06 0.00 0.02 -0.18 0.01 14 1 0.01 0.09 -0.15 -0.42 -0.06 -0.00 0.02 -0.18 -0.01 7 8 9 A' A" A" Frequencies -- 622.8550 745.2276 785.9207 Red. masses -- 5.1775 1.0667 1.1502 Frc consts -- 1.1834 0.3490 0.4186 IR Inten -- 63.7977 8.8290 0.0082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.00 0.00 0.00 0.04 0.00 0.00 -0.07 2 6 0.04 -0.08 -0.00 0.00 -0.00 0.05 -0.00 -0.00 0.02 3 6 0.49 0.29 -0.00 0.00 0.00 0.04 0.00 0.00 0.08 4 35 -0.05 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 1 0.47 0.22 0.05 -0.04 0.27 -0.15 0.01 0.39 -0.19 6 1 0.47 0.22 -0.05 0.04 -0.27 -0.15 -0.01 -0.39 -0.19 7 1 -0.08 -0.03 -0.02 0.07 0.39 -0.25 -0.19 0.15 -0.07 8 1 -0.08 -0.03 0.02 -0.07 -0.39 -0.25 0.19 -0.15 -0.07 9 6 -0.10 0.06 0.00 -0.00 0.00 0.01 0.00 0.00 -0.02 10 1 -0.11 0.08 0.00 0.00 -0.00 -0.05 0.00 -0.00 0.13 11 1 -0.10 0.06 0.00 0.09 -0.12 -0.08 -0.19 0.21 0.12 12 1 -0.10 0.06 -0.00 -0.09 0.12 -0.08 0.19 -0.21 0.12 13 1 -0.16 -0.03 -0.00 -0.08 -0.32 -0.21 -0.04 0.33 0.18 14 1 -0.16 -0.03 0.00 0.08 0.32 -0.21 0.04 -0.33 0.18 10 11 12 A' A" A' Frequencies -- 907.1076 924.0255 1030.1462 Red. masses -- 1.8672 1.2020 3.6142 Frc consts -- 0.9052 0.6047 2.2597 IR Inten -- 1.2544 2.0596 5.6723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.13 0.00 -0.00 -0.00 -0.00 0.20 -0.17 -0.00 2 6 0.13 0.13 0.00 0.00 0.00 -0.08 0.15 -0.19 0.00 3 6 0.01 -0.05 -0.00 0.00 -0.00 0.09 -0.16 0.17 -0.00 4 35 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 -0.05 -0.05 -0.01 0.19 0.26 -0.09 -0.24 0.19 -0.01 6 1 -0.05 -0.05 0.01 -0.19 -0.26 -0.09 -0.24 0.19 0.01 7 1 0.20 0.11 0.01 -0.24 -0.22 0.11 0.05 -0.20 0.01 8 1 0.20 0.11 -0.01 0.24 0.22 0.11 0.05 -0.20 -0.01 9 6 -0.15 -0.00 -0.00 -0.00 0.00 0.06 -0.12 0.20 0.00 10 1 -0.46 0.60 0.00 -0.00 0.00 -0.18 0.02 -0.09 -0.00 11 1 0.26 0.03 0.04 0.25 -0.25 -0.11 -0.39 0.19 -0.02 12 1 0.26 0.03 -0.04 -0.25 0.25 -0.11 -0.39 0.19 0.02 13 1 0.16 -0.15 0.00 0.33 -0.04 -0.00 0.13 -0.18 -0.00 14 1 0.16 -0.15 -0.00 -0.33 0.04 -0.00 0.13 -0.18 0.00 13 14 15 A' A" A' Frequencies -- 1061.8681 1074.2382 1126.1508 Red. masses -- 2.4212 1.1082 2.1209 Frc consts -- 1.6085 0.7535 1.5847 IR Inten -- 3.7913 0.3020 4.0799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.01 -0.00 -0.00 0.00 0.06 -0.03 -0.17 0.00 2 6 0.23 -0.02 0.00 0.00 -0.00 -0.04 0.03 0.18 -0.00 3 6 -0.08 0.11 -0.00 -0.00 0.00 0.05 0.08 -0.11 0.00 4 35 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 5 1 -0.16 0.13 -0.01 0.55 0.11 -0.01 -0.12 -0.13 0.00 6 1 -0.16 0.13 0.01 -0.55 -0.11 -0.01 -0.12 -0.13 -0.00 7 1 0.36 -0.03 -0.00 0.26 -0.14 0.04 -0.19 0.20 0.01 8 1 0.36 -0.03 0.00 -0.26 0.14 0.04 -0.19 0.20 -0.01 9 6 0.09 -0.08 0.00 0.00 -0.00 -0.04 0.06 0.12 -0.00 10 1 0.14 -0.17 -0.00 0.00 -0.00 0.09 0.30 -0.38 0.00 11 1 0.04 -0.11 -0.02 -0.12 0.13 0.05 -0.38 0.06 -0.06 12 1 0.04 -0.11 0.02 0.12 -0.13 0.05 -0.38 0.06 0.06 13 1 -0.47 0.02 -0.00 -0.20 -0.11 -0.05 -0.24 -0.13 0.02 14 1 -0.47 0.02 0.00 0.20 0.11 -0.05 -0.24 -0.13 -0.02 16 17 18 A" A' A" Frequencies -- 1239.0270 1247.3137 1318.3138 Red. masses -- 1.5385 1.2013 1.2064 Frc consts -- 1.3916 1.1011 1.2353 IR Inten -- 0.5534 69.5861 0.2479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 -0.03 -0.05 0.00 -0.00 -0.00 -0.04 2 6 0.00 -0.00 -0.12 -0.03 0.05 -0.00 -0.00 0.00 -0.09 3 6 0.00 -0.00 0.04 -0.10 0.00 0.00 0.00 0.00 0.07 4 35 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 1 -0.37 0.11 -0.04 0.62 0.07 -0.03 -0.33 0.16 -0.05 6 1 0.37 -0.11 -0.04 0.62 0.07 0.03 0.33 -0.16 -0.05 7 1 -0.20 -0.22 0.07 0.27 -0.01 0.01 0.37 -0.22 0.03 8 1 0.20 0.22 0.07 0.27 -0.01 -0.01 -0.37 0.22 0.03 9 6 -0.00 -0.00 -0.11 0.02 0.04 -0.00 0.00 0.00 0.06 10 1 -0.00 0.00 0.20 0.09 -0.10 0.00 0.00 -0.00 -0.10 11 1 -0.19 0.26 0.08 -0.09 0.00 -0.03 0.09 -0.14 -0.04 12 1 0.19 -0.26 0.08 -0.09 0.00 0.03 -0.09 0.14 -0.04 13 1 0.06 -0.31 -0.08 0.09 -0.05 0.01 -0.35 0.12 0.01 14 1 -0.06 0.31 -0.08 0.09 -0.05 -0.01 0.35 -0.12 0.01 19 20 21 A' A" A' Frequencies -- 1339.5754 1342.3722 1405.0843 Red. masses -- 1.3232 1.0634 1.4980 Frc consts -- 1.3990 1.1290 1.7424 IR Inten -- 17.9167 0.4810 8.7401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.00 0.00 0.00 -0.03 0.16 -0.03 0.00 2 6 -0.11 -0.01 0.00 0.00 0.00 0.04 -0.13 0.03 0.00 3 6 0.07 0.03 -0.00 -0.00 -0.00 0.03 0.02 0.01 -0.00 4 35 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 1 -0.31 -0.08 0.06 -0.08 0.07 -0.01 -0.07 -0.05 0.04 6 1 -0.31 -0.08 -0.06 0.08 -0.07 -0.01 -0.07 -0.05 -0.04 7 1 0.45 -0.03 -0.04 0.46 -0.00 -0.01 0.42 -0.01 -0.03 8 1 0.45 -0.03 0.04 -0.46 0.00 -0.01 0.42 -0.01 0.03 9 6 0.03 0.04 -0.00 -0.00 -0.00 -0.04 -0.03 -0.03 0.00 10 1 0.13 -0.14 0.00 -0.00 0.00 0.03 -0.09 0.09 -0.00 11 1 -0.07 -0.04 -0.06 -0.08 0.09 0.02 0.03 0.08 0.07 12 1 -0.07 -0.04 0.06 0.08 -0.09 0.02 0.03 0.08 -0.07 13 1 0.37 -0.08 0.00 0.51 -0.01 0.01 -0.52 0.06 0.01 14 1 0.37 -0.08 -0.00 -0.51 0.01 0.01 -0.52 0.06 -0.01 22 23 24 A' A' A' Frequencies -- 1433.7072 1503.0454 1505.9787 Red. masses -- 1.2397 1.1070 1.0640 Frc consts -- 1.5014 1.4735 1.4217 IR Inten -- 1.2377 1.8479 1.3858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.05 0.00 2 6 -0.00 -0.00 -0.00 -0.02 0.03 0.00 0.01 0.03 -0.00 3 6 0.00 0.00 -0.00 0.03 -0.08 0.00 -0.00 0.03 -0.00 4 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.01 -0.08 0.51 -0.39 0.01 -0.16 0.12 6 1 -0.01 -0.01 -0.01 -0.08 0.51 0.39 0.01 -0.16 -0.12 7 1 0.01 -0.02 0.01 0.03 -0.20 0.16 -0.02 -0.22 0.18 8 1 0.01 -0.02 -0.01 0.03 -0.20 -0.16 -0.02 -0.22 -0.18 9 6 0.11 -0.09 0.00 0.00 0.00 -0.00 0.01 0.02 0.00 10 1 -0.22 0.52 -0.00 -0.01 0.01 0.00 -0.07 0.15 -0.00 11 1 -0.49 0.23 0.19 -0.01 -0.03 -0.02 -0.07 -0.23 -0.18 12 1 -0.49 0.23 -0.19 -0.01 -0.03 0.02 -0.07 -0.23 0.18 13 1 0.06 0.00 -0.00 0.01 0.07 0.06 0.02 0.41 0.32 14 1 0.06 0.00 0.00 0.01 0.07 -0.06 0.02 0.41 -0.32 25 26 27 A" A' A' Frequencies -- 1519.3598 1520.1273 1534.7842 Red. masses -- 1.0408 1.0719 1.0912 Frc consts -- 1.4156 1.4593 1.5144 IR Inten -- 7.3956 0.4501 5.8796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.02 0.02 0.00 -0.00 -0.02 -0.06 0.00 2 6 0.00 0.00 0.00 -0.01 -0.06 0.00 0.00 -0.05 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.01 0.00 4 35 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 -0.00 -0.00 0.12 -0.09 -0.00 0.07 -0.06 6 1 0.00 -0.00 -0.00 -0.00 0.12 0.09 -0.00 0.07 0.06 7 1 0.03 -0.00 -0.00 0.03 0.36 -0.30 0.02 0.27 -0.22 8 1 -0.03 0.00 -0.00 0.03 0.36 0.30 0.02 0.27 0.22 9 6 -0.00 -0.00 -0.05 0.02 0.03 -0.00 -0.02 -0.02 0.00 10 1 0.00 -0.00 0.71 -0.11 0.26 0.00 0.08 -0.19 -0.00 11 1 0.49 0.08 0.05 -0.14 -0.35 -0.27 0.09 0.27 0.22 12 1 -0.49 -0.08 0.05 -0.14 -0.35 0.27 0.09 0.27 -0.22 13 1 -0.02 0.03 -0.00 -0.03 0.03 0.01 0.09 0.34 0.29 14 1 0.02 -0.03 -0.00 -0.03 0.03 -0.01 0.09 0.34 -0.29 28 29 30 A' A' A' Frequencies -- 3033.1631 3043.2552 3052.1696 Red. masses -- 1.0591 1.0364 1.0585 Frc consts -- 5.7408 5.6551 5.8095 IR Inten -- 35.3089 32.2586 48.9188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 2 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.07 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 35 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.02 -0.03 6 1 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.02 0.03 7 1 0.01 0.08 0.11 0.01 0.07 0.10 0.05 0.39 0.56 8 1 0.01 0.08 -0.11 0.01 0.07 -0.10 0.05 0.39 -0.56 9 6 -0.01 -0.00 0.00 -0.03 0.04 0.00 0.01 -0.01 0.00 10 1 0.08 0.05 0.00 0.44 0.24 -0.00 -0.10 -0.05 0.00 11 1 -0.00 0.00 -0.00 -0.03 -0.34 0.49 0.00 0.06 -0.09 12 1 -0.00 0.00 0.00 -0.03 -0.34 -0.49 0.00 0.06 0.09 13 1 -0.05 -0.39 0.56 0.00 0.03 -0.04 0.01 0.07 -0.10 14 1 -0.05 -0.39 -0.56 0.00 0.03 0.04 0.01 0.07 0.10 31 32 33 A" A" A" Frequencies -- 3061.9125 3093.0001 3109.2262 Red. masses -- 1.1029 1.1056 1.1036 Frc consts -- 6.0922 6.2316 6.2859 IR Inten -- 11.3547 25.5790 103.0192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 0.00 -0.00 -0.02 0.00 0.00 -0.03 2 6 -0.00 0.00 0.03 0.00 0.00 -0.09 -0.00 -0.00 -0.02 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 4 35 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.01 0.01 -0.00 -0.04 -0.06 -0.00 -0.01 -0.02 6 1 0.00 -0.01 0.01 0.00 0.04 -0.06 0.00 0.01 -0.02 7 1 -0.02 -0.14 -0.18 0.05 0.38 0.51 0.02 0.09 0.12 8 1 0.02 0.14 -0.18 -0.05 -0.38 0.51 -0.02 -0.09 0.12 9 6 -0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.09 10 1 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 11 1 0.01 0.09 -0.13 0.01 0.13 -0.17 -0.03 -0.39 0.52 12 1 -0.01 -0.09 -0.13 -0.01 -0.13 -0.17 0.03 0.39 0.52 13 1 -0.05 -0.39 0.52 -0.02 -0.11 0.14 -0.02 -0.13 0.17 14 1 0.05 0.39 0.52 0.02 0.11 0.14 0.02 0.13 0.17 34 35 36 A' A' A" Frequencies -- 3114.0323 3122.7544 3190.3622 Red. masses -- 1.1022 1.0566 1.1125 Frc consts -- 6.2976 6.0707 6.6713 IR Inten -- 55.0362 24.8798 14.3457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 3 6 -0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.00 -0.10 4 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 1 0.00 -0.02 -0.02 -0.01 0.39 0.59 -0.01 0.40 0.57 6 1 0.00 -0.02 0.02 -0.01 0.39 -0.59 0.01 -0.40 0.57 7 1 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.05 0.06 8 1 0.00 0.00 -0.00 0.00 0.02 -0.03 -0.00 -0.05 0.06 9 6 -0.06 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.75 0.40 -0.00 0.03 0.02 -0.00 0.00 0.00 0.00 11 1 0.00 0.20 -0.30 -0.00 0.01 -0.01 0.00 -0.00 0.00 12 1 0.00 0.20 0.30 -0.00 0.01 0.01 -0.00 0.00 0.00 13 1 0.00 0.04 -0.05 0.00 0.01 -0.01 -0.00 -0.01 0.01 14 1 0.00 0.04 0.05 0.00 0.01 0.01 0.00 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 135.98876 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 115.142684 2015.765586 2085.839536 X 0.999924 0.012341 0.000000 Y -0.012341 0.999924 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.75223 0.04297 0.04152 Rotational constants (GHZ): 15.67395 0.89531 0.86523 Zero-point vibrational energy 324529.0 (Joules/Mol) 77.56430 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 138.30 159.32 198.79 359.35 387.55 (Kelvin) 556.48 896.15 1072.22 1130.76 1305.13 1329.47 1482.15 1527.79 1545.59 1620.28 1782.68 1794.61 1896.76 1927.35 1931.37 2021.60 2062.78 2162.55 2166.77 2186.02 2187.12 2208.21 4364.05 4378.57 4391.39 4405.41 4450.14 4473.48 4480.40 4492.95 4590.22 Zero-point correction= 0.123607 (Hartree/Particle) Thermal correction to Energy= 0.130463 Thermal correction to Enthalpy= 0.131407 Thermal correction to Gibbs Free Energy= 0.091530 Sum of electronic and zero-point Energies= -2729.442264 Sum of electronic and thermal Energies= -2729.435408 Sum of electronic and thermal Enthalpies= -2729.434463 Sum of electronic and thermal Free Energies= -2729.474341 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.867 22.650 83.929 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.634 Rotational 0.889 2.981 27.673 Vibrational 80.089 16.689 15.622 Vibration 1 0.603 1.952 3.531 Vibration 2 0.607 1.941 3.256 Vibration 3 0.614 1.915 2.829 Vibration 4 0.663 1.763 1.732 Vibration 5 0.674 1.730 1.600 Vibration 6 0.755 1.498 1.013 Q Log10(Q) Ln(Q) Total Bot 0.793064D-42 -42.100692 -96.940426 Total V=0 0.567988D+15 14.754340 33.973122 Vib (Bot) 0.510829D-55 -55.291725 -127.313901 Vib (Bot) 1 0.213666D+01 0.329736 0.759244 Vib (Bot) 2 0.184930D+01 0.267008 0.614809 Vib (Bot) 3 0.147241D+01 0.168029 0.386900 Vib (Bot) 4 0.781519D+00 -0.107061 -0.246516 Vib (Bot) 5 0.717725D+00 -0.144042 -0.331669 Vib (Bot) 6 0.465241D+00 -0.332322 -0.765200 Vib (V=0) 0.365853D+02 1.563307 3.599647 Vib (V=0) 1 0.269438D+01 0.430459 0.991169 Vib (V=0) 2 0.241570D+01 0.383044 0.881991 Vib (V=0) 3 0.205499D+01 0.312810 0.720271 Vib (V=0) 4 0.142778D+01 0.154661 0.356119 Vib (V=0) 5 0.137472D+01 0.138213 0.318247 Vib (V=0) 6 0.118297D+01 0.072974 0.168029 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623316D+08 7.794708 17.947979 Rotational 0.249072D+06 5.396324 12.425496 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153339 0.000000000 -0.000147860 2 6 -0.000127618 -0.000000000 0.000115181 3 6 0.000035840 -0.000000000 -0.000015024 4 35 0.000006911 -0.000000000 0.000049666 5 1 -0.000013816 -0.000007436 -0.000002618 6 1 -0.000013816 0.000007436 -0.000002618 7 1 0.000041378 0.000009851 -0.000013946 8 1 0.000041378 -0.000009851 -0.000013946 9 6 -0.000120355 0.000000000 -0.000005447 10 1 0.000010125 -0.000000000 -0.000005744 11 1 0.000017256 -0.000011264 0.000006241 12 1 0.000017256 0.000011264 0.000006241 13 1 -0.000023939 0.000002472 0.000014938 14 1 -0.000023939 -0.000002472 0.000014938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153339 RMS 0.000048953 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116184 RMS 0.000023172 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 --- 0.00199 0.00259 0.00306 0.03365 0.03881 Eigenvalues --- 0.03926 0.04034 0.04071 0.04711 0.04725 Eigenvalues --- 0.05427 0.06947 0.07301 0.09789 0.11494 Eigenvalues --- 0.12111 0.12548 0.13585 0.15153 0.15386 Eigenvalues --- 0.16254 0.17119 0.19196 0.22734 0.27685 Eigenvalues --- 0.29643 0.30786 0.32677 0.33168 0.33516 Eigenvalues --- 0.33627 0.33702 0.34094 0.34631 0.35021 Eigenvalues --- 0.35524 Angle between quadratic step and forces= 43.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027810 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.39D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90686 0.00012 0.00000 0.00051 0.00051 2.90737 R2 2.89560 0.00007 0.00000 0.00034 0.00034 2.89594 R3 2.07564 -0.00001 0.00000 -0.00009 -0.00009 2.07556 R4 2.07564 -0.00001 0.00000 -0.00009 -0.00009 2.07556 R5 2.87036 0.00002 0.00000 0.00011 0.00011 2.87047 R6 2.07294 -0.00002 0.00000 -0.00008 -0.00008 2.07285 R7 2.07294 -0.00002 0.00000 -0.00008 -0.00008 2.07285 R8 3.77487 0.00005 0.00000 0.00038 0.00038 3.77525 R9 2.05966 -0.00000 0.00000 -0.00001 -0.00001 2.05964 R10 2.05966 -0.00000 0.00000 -0.00001 -0.00001 2.05964 R11 2.07045 0.00001 0.00000 0.00001 0.00001 2.07047 R12 2.07234 0.00000 0.00000 -0.00001 -0.00001 2.07232 R13 2.07234 0.00000 0.00000 -0.00001 -0.00001 2.07232 A1 1.96078 -0.00006 0.00000 -0.00052 -0.00052 1.96025 A2 1.90915 0.00002 0.00000 0.00002 0.00002 1.90917 A3 1.90915 0.00002 0.00000 0.00002 0.00002 1.90917 A4 1.91238 0.00001 0.00000 0.00004 0.00004 1.91242 A5 1.91238 0.00001 0.00000 0.00004 0.00004 1.91242 A6 1.85712 0.00000 0.00000 0.00046 0.00046 1.85758 A7 1.94235 0.00002 0.00000 -0.00007 -0.00007 1.94228 A8 1.91583 -0.00000 0.00000 -0.00008 -0.00008 1.91575 A9 1.91583 -0.00000 0.00000 -0.00008 -0.00008 1.91575 A10 1.91081 -0.00002 0.00000 -0.00015 -0.00015 1.91065 A11 1.91081 -0.00002 0.00000 -0.00015 -0.00015 1.91065 A12 1.86667 0.00002 0.00000 0.00055 0.00055 1.86722 A13 1.94462 0.00002 0.00000 0.00004 0.00004 1.94466 A14 1.97031 -0.00002 0.00000 -0.00007 -0.00007 1.97024 A15 1.97031 -0.00002 0.00000 -0.00007 -0.00007 1.97024 A16 1.82513 0.00000 0.00000 -0.00005 -0.00005 1.82507 A17 1.82513 0.00000 0.00000 -0.00005 -0.00005 1.82507 A18 1.91751 0.00002 0.00000 0.00020 0.00020 1.91772 A19 1.93826 -0.00001 0.00000 -0.00005 -0.00005 1.93822 A20 1.93986 -0.00002 0.00000 -0.00021 -0.00021 1.93966 A21 1.93986 -0.00002 0.00000 -0.00021 -0.00021 1.93966 A22 1.88172 0.00001 0.00000 0.00012 0.00012 1.88184 A23 1.88172 0.00001 0.00000 0.00012 0.00012 1.88184 A24 1.87981 0.00002 0.00000 0.00025 0.00025 1.88006 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02350 -0.00001 0.00000 -0.00029 -0.00029 -1.02379 D3 1.02350 0.00001 0.00000 0.00029 0.00029 1.02379 D4 -1.01388 -0.00001 0.00000 -0.00029 -0.00029 -1.01416 D5 1.10421 -0.00002 0.00000 -0.00058 -0.00058 1.10364 D6 -3.13197 0.00000 0.00000 0.00000 0.00000 -3.13196 D7 1.01388 0.00001 0.00000 0.00029 0.00029 1.01416 D8 3.13197 -0.00000 0.00000 -0.00000 -0.00000 3.13196 D9 -1.10421 0.00002 0.00000 0.00058 0.00058 -1.10364 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04675 -0.00000 0.00000 -0.00002 -0.00002 -1.04677 D12 1.04675 0.00000 0.00000 0.00002 0.00002 1.04677 D13 1.01571 0.00001 0.00000 0.00030 0.00030 1.01602 D14 3.11056 0.00001 0.00000 0.00028 0.00028 3.11084 D15 -1.07913 0.00001 0.00000 0.00032 0.00032 -1.07881 D16 -1.01571 -0.00001 0.00000 -0.00030 -0.00030 -1.01602 D17 1.07913 -0.00001 0.00000 -0.00032 -0.00032 1.07881 D18 -3.11056 -0.00001 0.00000 -0.00028 -0.00028 -3.11084 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09394 0.00000 0.00000 -0.00008 -0.00008 -1.09402 D21 1.09394 -0.00000 0.00000 0.00008 0.00008 1.09402 D22 1.02058 0.00000 0.00000 0.00024 0.00024 1.02082 D23 3.06823 0.00001 0.00000 0.00016 0.00016 3.06839 D24 -1.02708 0.00000 0.00000 0.00033 0.00033 -1.02675 D25 -1.02058 -0.00000 0.00000 -0.00024 -0.00024 -1.02082 D26 1.02708 -0.00000 0.00000 -0.00033 -0.00033 1.02675 D27 -3.06823 -0.00001 0.00000 -0.00016 -0.00016 -3.06839 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000811 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-1.274285D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5382 -DE/DX = 0.0001 ! ! R2 R(1,9) 1.5323 -DE/DX = 0.0001 ! ! R3 R(1,13) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5189 -DE/DX = 0.0 ! ! R6 R(2,7) 1.097 -DE/DX = 0.0 ! ! R7 R(2,8) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9976 -DE/DX = 0.0001 ! ! R9 R(3,5) 1.0899 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0956 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0966 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0966 -DE/DX = 0.0 ! ! A1 A(2,1,9) 112.3442 -DE/DX = -0.0001 ! ! A2 A(2,1,13) 109.3861 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.3861 -DE/DX = 0.0 ! ! A4 A(9,1,13) 109.5712 -DE/DX = 0.0 ! ! A5 A(9,1,14) 109.5712 -DE/DX = 0.0 ! ! A6 A(13,1,14) 106.405 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2882 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.7688 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.7688 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.4813 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.4813 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.9523 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4184 -DE/DX = 0.0 ! ! A14 A(2,3,5) 112.8905 -DE/DX = 0.0 ! ! A15 A(2,3,6) 112.8905 -DE/DX = 0.0 ! ! A16 A(4,3,5) 104.5721 -DE/DX = 0.0 ! ! A17 A(4,3,6) 104.5721 -DE/DX = 0.0 ! ! A18 A(5,3,6) 109.8654 -DE/DX = 0.0 ! ! A19 A(1,9,10) 111.0543 -DE/DX = 0.0 ! ! A20 A(1,9,11) 111.146 -DE/DX = 0.0 ! ! A21 A(1,9,12) 111.146 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.8147 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.8147 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.7051 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -58.6424 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 58.6424 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -58.0908 -DE/DX = 0.0 ! ! D5 D(13,1,2,7) 63.2668 -DE/DX = 0.0 ! ! D6 D(13,1,2,8) -179.4485 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 58.0908 -DE/DX = 0.0 ! ! D8 D(14,1,2,7) 179.4485 -DE/DX = 0.0 ! ! D9 D(14,1,2,8) -63.2668 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -59.9743 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 59.9743 -DE/DX = 0.0 ! ! D13 D(13,1,9,10) 58.1962 -DE/DX = 0.0 ! ! D14 D(13,1,9,11) 178.2219 -DE/DX = 0.0 ! ! D15 D(13,1,9,12) -61.8296 -DE/DX = 0.0 ! ! D16 D(14,1,9,10) -58.1962 -DE/DX = 0.0 ! ! D17 D(14,1,9,11) 61.8296 -DE/DX = 0.0 ! ! D18 D(14,1,9,12) -178.2219 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -62.6782 -DE/DX = 0.0 ! ! D21 D(1,2,3,6) 62.6782 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) 58.4747 -DE/DX = 0.0 ! ! D23 D(7,2,3,5) 175.7965 -DE/DX = 0.0 ! ! D24 D(7,2,3,6) -58.8472 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -58.4747 -DE/DX = 0.0 ! ! D26 D(8,2,3,5) 58.8472 -DE/DX = 0.0 ! ! D27 D(8,2,3,6) -175.7965 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.117392D+01 0.298380D+01 0.995289D+01 x -0.161154D+00 -0.409613D+00 -0.136632D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.116280D+01 -0.295555D+01 -0.985866D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.754899D+02 0.111864D+02 0.124466D+02 aniso 0.325387D+02 0.482174D+01 0.536491D+01 xx 0.686179D+02 0.101681D+02 0.113136D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.635815D+02 0.942181D+01 0.104832D+02 zx 0.905859D+01 0.134234D+01 0.149356D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.942701D+02 0.139694D+02 0.155430D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05579729 -0.00000000 0.01397605 6 -0.36134317 -0.00000000 -2.87677735 6 2.18881057 -0.00000000 -4.19423943 35 1.80055827 -0.00000000 -7.94909003 1 3.30032063 1.68578225 -3.78820131 1 3.30032063 -1.68578225 -3.78820131 1 -1.44455357 -1.66583057 -3.46731165 1 -1.44455357 1.66583057 -3.46731165 6 -2.60343715 0.00000000 1.39020822 1 -2.33950931 0.00000000 3.44377242 1 -3.72085782 1.67341512 0.89459556 1 -3.72085782 -1.67341512 0.89459556 1 1.04581605 -1.66208623 0.59034942 1 1.04581605 1.66208623 0.59034942 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.117392D+01 0.298380D+01 0.995289D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.117392D+01 0.298380D+01 0.995289D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.754899D+02 0.111864D+02 0.124466D+02 aniso 0.325387D+02 0.482174D+01 0.536491D+01 xx 0.666378D+02 0.987470D+01 0.109871D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.635815D+02 0.942181D+01 0.104832D+02 zx -0.522899D+01 -0.774857D+00 -0.862144D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.962503D+02 0.142628D+02 0.158695D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C4H9Br1\BESSELMAN\03-Aug-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C4H9Br in acetonitrile\\0,1\C,-0.0302623992,0.,-0.0032723984\C,0 .019578941,0.,1.5341620272\C,1.4519927437,0.,2.0394767806\Br,1.5212543 343,0.,4.0358508077\H,2.005113252,-0.8920775473,1.7458993966\H,2.00511 3252,0.8920775473,1.7458993966\H,-0.5053051056,0.8815195738,1.92239043 1\H,-0.5053051056,-0.8815195738,1.922390431\C,-1.4656278507,0.,-0.5395 751269\H,-1.4764664848,0.,-1.635159105\H,-2.0153393739,-0.8855331439,- 0.1986163328\H,-2.0153393739,0.8855331439,-0.1986163328\H,0.5052965874 ,0.8795381577,-0.3854149891\H,0.5052965874,-0.8795381577,-0.3854149891 \\Version=ES64L-G16RevC.01\State=1-A'\HF=-2729.5658705\RMSD=2.584e-09\ RMSF=4.895e-05\ZeroPoint=0.1236066\Thermal=0.1304628\ETot=-2729.435407 6\HTot=-2729.4344635\GTot=-2729.4743408\Dipole=-0.1611542,0.,-1.162804 \DipoleDeriv=0.053435,0.,-0.2313002,0.,0.2362299,0.,0.0291435,0.,0.244 0499,0.102858,0.,0.0637413,0.,0.2055448,0.,-0.1338446,0.,-0.1881796,0. 2168858,0.,0.1684131,0.,0.1730107,0.,0.2051675,0.,1.1684663,-0.2627159 ,0.,-0.0912413,0.,-0.215504,0.,-0.1872783,0.,-0.80028,0.0051597,0.0590 142,-0.0097813,0.0802345,-0.0171378,-0.0311626,0.0141686,-0.058645,-0. 1326791,0.0051597,-0.0590142,-0.0097813,-0.0802345,-0.0171378,0.031162 6,0.0141686,0.058645,-0.1326791,-0.0255249,0.0826104,0.0144479,0.09708 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A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 7 minutes 27.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 3 13:13:59 2020.