Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/225149/Gau-2191093.inp" -scrdir="/scratch/webmo-1704971/225149/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2191095. 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 15-Feb-2025 ****************************************** --------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Acetonitrile) --------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ------------------------------------- C7H7Cl benzyl chloride (acetonitrile) ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 Cl 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50982 B2 1.34581 B3 1.34216 B4 1.33702 B5 1.33702 B6 1.34581 B7 1.10335 B8 1.10396 B9 1.10398 B10 1.10396 B11 1.10335 B12 1.79627 B13 1.11748 B14 1.11748 A1 120.89319 A2 120.96545 A3 120.12409 A4 119.62623 A5 118.14079 A6 119.89542 A7 120.05144 A8 120.17707 A9 119.82429 A10 119.13897 A11 110.37642 A12 111.82944 A13 111.82944 D1 -179.11655 D2 0.37625 D3 1.4927 D4 -2.19258 D5 -177.95553 D6 179.77841 D7 179.88429 D8 -178.35299 D9 -179.77076 D10 -91.58047 D11 27.30835 D12 149.5307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5098 estimate D2E/DX2 ! ! R2 R(1,13) 1.7963 estimate D2E/DX2 ! ! R3 R(1,14) 1.1175 estimate D2E/DX2 ! ! R4 R(1,15) 1.1175 estimate D2E/DX2 ! ! R5 R(2,3) 1.3458 estimate D2E/DX2 ! ! R6 R(2,7) 1.3458 estimate D2E/DX2 ! ! R7 R(3,4) 1.3422 estimate D2E/DX2 ! ! R8 R(3,12) 1.1033 estimate D2E/DX2 ! ! R9 R(4,5) 1.337 estimate D2E/DX2 ! ! R10 R(4,11) 1.104 estimate D2E/DX2 ! ! R11 R(5,6) 1.337 estimate D2E/DX2 ! ! R12 R(5,10) 1.104 estimate D2E/DX2 ! ! R13 R(6,7) 1.3422 estimate D2E/DX2 ! ! R14 R(6,9) 1.104 estimate D2E/DX2 ! ! R15 R(7,8) 1.1033 estimate D2E/DX2 ! ! A1 A(2,1,13) 110.3764 estimate D2E/DX2 ! ! A2 A(2,1,14) 111.8294 estimate D2E/DX2 ! ! A3 A(2,1,15) 111.8294 estimate D2E/DX2 ! ! A4 A(13,1,14) 106.914 estimate D2E/DX2 ! ! A5 A(13,1,15) 106.914 estimate D2E/DX2 ! ! A6 A(14,1,15) 108.7362 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.8932 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.8932 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.1408 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.9655 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.8954 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.139 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.1241 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.0514 estimate D2E/DX2 ! ! A15 A(5,4,11) 119.8243 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.6262 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.1771 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.1771 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.1241 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.8243 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.0514 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.9655 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.8954 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.139 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -91.5805 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 91.5805 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 27.3084 estimate D2E/DX2 ! ! D4 D(14,1,2,7) -149.5307 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 149.5307 estimate D2E/DX2 ! ! D6 D(15,1,2,7) -27.3084 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.1166 estimate D2E/DX2 ! ! D8 D(1,2,3,12) 1.0316 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -2.1926 estimate D2E/DX2 ! ! D10 D(7,2,3,12) 177.9555 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 179.1166 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -1.0316 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 2.1926 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -177.9555 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.3763 estimate D2E/DX2 ! ! D16 D(2,3,4,11) -179.7784 estimate D2E/DX2 ! ! D17 D(12,3,4,5) -179.7708 estimate D2E/DX2 ! ! D18 D(12,3,4,11) 0.0746 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 1.4927 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 179.8843 estimate D2E/DX2 ! ! D21 D(11,4,5,6) -178.353 estimate D2E/DX2 ! ! D22 D(11,4,5,10) 0.0386 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -1.4927 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 178.353 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -179.8843 estimate D2E/DX2 ! ! D26 D(10,5,6,9) -0.0386 estimate D2E/DX2 ! ! D27 D(5,6,7,2) -0.3763 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 179.7708 estimate D2E/DX2 ! ! D29 D(9,6,7,2) 179.7784 estimate D2E/DX2 ! ! D30 D(9,6,7,8) -0.0746 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= 79 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 1.509820 3 6 0 1.154875 0.000000 2.200812 4 6 0 1.156638 -0.017745 3.542851 5 6 0 0.001197 -0.043383 4.215106 6 6 0 -1.153900 -0.081496 3.542851 7 6 0 -1.153118 -0.063681 2.200812 8 1 0 -2.115552 -0.099584 1.662475 9 1 0 -2.108881 -0.130262 4.094533 10 1 0 0.001653 -0.059921 5.318964 11 1 0 2.112856 -0.013778 4.094533 12 1 0 2.117825 0.017221 1.662475 13 17 0 -0.046443 1.683231 -0.625438 14 1 0 0.921743 -0.475917 -0.415531 15 1 0 -0.894098 -0.526019 -0.415531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509820 0.000000 3 C 2.485419 1.345810 0.000000 4 C 3.726918 2.339090 1.342158 0.000000 5 C 4.215330 2.705635 2.321689 1.337022 0.000000 6 C 3.726918 2.339090 2.671732 2.311417 1.337022 7 C 2.485419 1.345810 2.308871 2.671732 2.321689 8 H 2.692452 2.123389 3.315934 3.774883 3.316582 9 H 4.607553 3.338426 3.775613 3.313703 2.115305 10 H 5.319302 3.809616 3.325114 2.119043 1.103982 11 H 4.607553 3.338426 2.122286 1.103957 2.115305 12 H 2.692452 2.123389 1.103348 2.112089 3.316582 13 Cl 1.796273 2.719329 3.502016 4.659973 5.139488 14 H 1.117485 2.187026 2.669475 3.991727 4.741022 15 H 1.117485 2.187026 3.364556 4.486942 4.741022 6 7 8 9 10 6 C 0.000000 7 C 1.342158 0.000000 8 H 2.112089 1.103348 0.000000 9 H 1.103957 2.122286 2.432261 0.000000 10 H 2.119043 3.325114 4.225405 2.441011 0.000000 11 H 3.313703 3.775613 4.878699 4.223344 2.441011 12 H 3.774883 3.315934 4.234988 4.878699 4.225405 13 Cl 4.659973 3.502016 3.562890 5.460818 6.194901 14 H 4.486942 3.364556 3.699310 5.444707 5.822719 15 H 3.991727 2.669475 2.447837 4.687536 5.822719 11 12 13 14 15 11 H 0.000000 12 H 2.432261 0.000000 13 Cl 5.460818 3.562890 0.000000 14 H 4.687536 2.447837 2.375577 0.000000 15 H 5.444707 3.699310 2.375577 1.816532 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417216 -1.640721 0.000000 2 6 0 -0.397207 -0.131034 0.000000 3 6 0 -0.419900 0.560320 1.154435 4 6 0 -0.419900 1.902477 1.155708 5 6 0 -0.404752 2.574590 -0.000000 6 6 0 -0.419900 1.902477 -1.155708 7 6 0 -0.419900 0.560320 -1.154435 8 1 0 -0.436378 0.022154 -2.117494 9 1 0 -0.434995 2.454407 -2.111672 10 1 0 -0.406666 3.678570 -0.000000 11 1 0 -0.434995 2.454407 2.111672 12 1 0 -0.436378 0.022154 2.117494 13 17 0 1.258220 -2.288419 0.000000 14 1 0 -0.923837 -2.049574 0.908266 15 1 0 -0.923837 -2.049574 -0.908266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410232 1.0195661 0.9199711 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 397.9972883216 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. 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 -0.417216 -1.640721 0.000000 2 C 2 1.9255 1.100 -0.397207 -0.131034 0.000000 3 C 3 1.9255 1.100 -0.419900 0.560320 1.154435 4 C 4 1.9255 1.100 -0.419900 1.902477 1.155708 5 C 5 1.9255 1.100 -0.404752 2.574590 -0.000000 6 C 6 1.9255 1.100 -0.419900 1.902477 -1.155708 7 C 7 1.9255 1.100 -0.419900 0.560320 -1.154435 8 H 8 1.4430 1.100 -0.436378 0.022154 -2.117494 9 H 9 1.4430 1.100 -0.434995 2.454407 -2.111672 10 H 10 1.4430 1.100 -0.406666 3.678570 -0.000000 11 H 11 1.4430 1.100 -0.434995 2.454407 2.111672 12 H 12 1.4430 1.100 -0.436378 0.022154 2.117494 13 Cl 13 1.9735 1.100 1.258220 -2.288419 0.000000 14 H 14 1.4430 1.100 -0.923837 -2.049574 0.908266 15 H 15 1.4430 1.100 -0.923837 -2.049574 -0.908266 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 1.99D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5156163. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 885 77. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 542 511. Error on total polarization charges = 0.01678 SCF Done: E(RB3LYP) = -731.255844782 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0022 ********************************************************************** 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') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (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 -- -101.54698 -10.23980 -10.18260 -10.17104 -10.17100 Alpha occ. eigenvalues -- -10.16910 -10.16871 -10.16780 -9.46171 -7.22595 Alpha occ. eigenvalues -- -7.21660 -7.21655 -0.90133 -0.86125 -0.77902 Alpha occ. eigenvalues -- -0.76785 -0.67956 -0.62220 -0.59881 -0.53181 Alpha occ. eigenvalues -- -0.49286 -0.45689 -0.44076 -0.43532 -0.43129 Alpha occ. eigenvalues -- -0.42246 -0.39041 -0.36092 -0.34865 -0.30985 Alpha occ. eigenvalues -- -0.30727 -0.27260 -0.26968 Alpha virt. eigenvalues -- -0.02948 -0.01329 -0.00063 0.01192 0.02036 Alpha virt. eigenvalues -- 0.02356 0.04244 0.04862 0.04936 0.05326 Alpha virt. eigenvalues -- 0.07103 0.07416 0.07701 0.07895 0.09335 Alpha virt. eigenvalues -- 0.10143 0.10844 0.10933 0.12766 0.13530 Alpha virt. eigenvalues -- 0.13819 0.14317 0.15018 0.15210 0.15929 Alpha virt. eigenvalues -- 0.16637 0.16894 0.17485 0.18214 0.19751 Alpha virt. eigenvalues -- 0.20076 0.20415 0.20460 0.21704 0.21976 Alpha virt. eigenvalues -- 0.22079 0.23164 0.23899 0.24661 0.24731 Alpha virt. eigenvalues -- 0.27290 0.27567 0.28724 0.30861 0.34084 Alpha virt. eigenvalues -- 0.34228 0.34607 0.34678 0.39709 0.39713 Alpha virt. eigenvalues -- 0.41371 0.42363 0.44908 0.45127 0.46205 Alpha virt. eigenvalues -- 0.47704 0.50193 0.50707 0.50875 0.52492 Alpha virt. eigenvalues -- 0.52504 0.52838 0.53332 0.54975 0.55313 Alpha virt. eigenvalues -- 0.56974 0.57247 0.58765 0.60211 0.61414 Alpha virt. eigenvalues -- 0.63720 0.64227 0.64892 0.65222 0.65647 Alpha virt. eigenvalues -- 0.65693 0.68809 0.69274 0.70534 0.72025 Alpha virt. eigenvalues -- 0.73362 0.75487 0.75741 0.78381 0.79090 Alpha virt. eigenvalues -- 0.79326 0.80127 0.82572 0.83116 0.83256 Alpha virt. eigenvalues -- 0.84976 0.85506 0.85618 0.90605 0.92435 Alpha virt. eigenvalues -- 0.92670 0.96123 0.99803 1.03129 1.04204 Alpha virt. eigenvalues -- 1.07216 1.10158 1.15450 1.16236 1.18799 Alpha virt. eigenvalues -- 1.19275 1.22628 1.25045 1.26687 1.30622 Alpha virt. eigenvalues -- 1.31306 1.31986 1.34045 1.34747 1.36800 Alpha virt. eigenvalues -- 1.37626 1.40224 1.41624 1.46090 1.48088 Alpha virt. eigenvalues -- 1.49464 1.58196 1.59226 1.60982 1.62270 Alpha virt. eigenvalues -- 1.62740 1.67087 1.67614 1.73461 1.76457 Alpha virt. eigenvalues -- 1.78773 1.84399 1.91405 1.94429 2.00086 Alpha virt. eigenvalues -- 2.07262 2.11860 2.13257 2.18796 2.20012 Alpha virt. eigenvalues -- 2.22231 2.27838 2.34031 2.34279 2.35681 Alpha virt. eigenvalues -- 2.36673 2.40213 2.42768 2.43930 2.48511 Alpha virt. eigenvalues -- 2.52929 2.57690 2.59475 2.65211 2.67265 Alpha virt. eigenvalues -- 2.69474 2.69857 2.72970 2.74561 2.74649 Alpha virt. eigenvalues -- 2.77825 2.83101 2.84881 2.85523 2.85806 Alpha virt. eigenvalues -- 2.88899 2.90018 2.94813 2.96006 3.00171 Alpha virt. eigenvalues -- 3.06952 3.08654 3.09929 3.15130 3.18316 Alpha virt. eigenvalues -- 3.19319 3.24374 3.24467 3.26009 3.26645 Alpha virt. eigenvalues -- 3.27464 3.28277 3.32650 3.37514 3.42643 Alpha virt. eigenvalues -- 3.43639 3.45145 3.47295 3.49120 3.51847 Alpha virt. eigenvalues -- 3.53542 3.53884 3.57242 3.61797 3.61849 Alpha virt. eigenvalues -- 3.63225 3.63824 3.69599 3.69704 3.73628 Alpha virt. eigenvalues -- 3.76419 3.76750 3.81686 3.85020 3.85931 Alpha virt. eigenvalues -- 3.86005 3.92780 3.94312 3.97007 3.97996 Alpha virt. eigenvalues -- 4.03790 4.09211 4.10255 4.21160 4.24127 Alpha virt. eigenvalues -- 4.59577 4.62395 4.73331 4.93200 4.96271 Alpha virt. eigenvalues -- 5.49824 9.81242 23.57206 23.86580 24.13878 Alpha virt. eigenvalues -- 24.15815 24.17028 24.20508 24.31253 25.99369 Alpha virt. eigenvalues -- 26.01882 26.99618 215.81479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.967882 -1.454882 0.679845 -0.446469 0.194364 -0.446469 2 C -1.454882 15.960737 -2.920374 -0.143469 -2.243221 -0.143469 3 C 0.679845 -2.920374 16.761120 0.687984 0.613585 -2.356158 4 C -0.446469 -0.143469 0.687984 7.332861 0.077076 0.818472 5 C 0.194364 -2.243221 0.613585 0.077076 6.320247 0.077076 6 C -0.446469 -0.143469 -2.356158 0.818472 0.077076 7.332861 7 C 0.679845 -2.920374 -7.820681 -2.356158 0.613585 0.687984 8 H 0.001980 -0.082235 0.067388 -0.021178 0.033978 -0.095552 9 H 0.000961 0.028037 -0.016899 0.034371 -0.089133 0.468176 10 H 0.001019 -0.015498 0.050743 -0.109439 0.472844 -0.109439 11 H 0.000961 0.028037 -0.084769 0.468176 -0.089133 0.034371 12 H 0.001980 -0.082235 0.428637 -0.095552 0.033978 -0.021178 13 Cl 0.318861 -1.504768 0.524439 -0.004463 0.071826 -0.004463 14 H 0.490398 -0.114496 -0.115611 -0.039597 0.004589 -0.006742 15 H 0.490398 -0.114496 0.146303 -0.006742 0.004589 -0.039597 7 8 9 10 11 12 1 C 0.679845 0.001980 0.000961 0.001019 0.000961 0.001980 2 C -2.920374 -0.082235 0.028037 -0.015498 0.028037 -0.082235 3 C -7.820681 0.067388 -0.016899 0.050743 -0.084769 0.428637 4 C -2.356158 -0.021178 0.034371 -0.109439 0.468176 -0.095552 5 C 0.613585 0.033978 -0.089133 0.472844 -0.089133 0.033978 6 C 0.687984 -0.095552 0.468176 -0.109439 0.034371 -0.021178 7 C 16.761120 0.428637 -0.084769 0.050743 -0.016899 0.067388 8 H 0.428637 0.570292 -0.007971 -0.000419 0.000113 -0.000366 9 H -0.084769 -0.007971 0.575052 -0.007584 -0.000411 0.000113 10 H 0.050743 -0.000419 -0.007584 0.576654 -0.007584 -0.000419 11 H -0.016899 0.000113 -0.000411 -0.007584 0.575052 -0.007971 12 H 0.067388 -0.000366 0.000113 -0.000419 -0.007971 0.570292 13 Cl 0.524439 0.003150 0.000261 -0.000163 0.000261 0.003150 14 H 0.146303 0.000209 0.000022 -0.000005 -0.000025 0.004306 15 H -0.115611 0.004306 -0.000025 -0.000005 0.000022 0.000209 13 14 15 1 C 0.318861 0.490398 0.490398 2 C -1.504768 -0.114496 -0.114496 3 C 0.524439 -0.115611 0.146303 4 C -0.004463 -0.039597 -0.006742 5 C 0.071826 0.004589 0.004589 6 C -0.004463 -0.006742 -0.039597 7 C 0.524439 0.146303 -0.115611 8 H 0.003150 0.000209 0.004306 9 H 0.000261 0.000022 -0.000025 10 H -0.000163 -0.000005 -0.000005 11 H 0.000261 -0.000025 0.000022 12 H 0.003150 0.004306 0.000209 13 Cl 17.407017 -0.030820 -0.030820 14 H -0.030820 0.529608 -0.028888 15 H -0.030820 -0.028888 0.529608 Mulliken charges: 1 1 C -0.480677 2 C 1.722705 3 C -0.645552 4 C -0.195874 5 C -0.096251 6 C -0.195874 7 C -0.645552 8 H 0.097669 9 H 0.099798 10 H 0.098552 11 H 0.099798 12 H 0.097669 13 Cl -0.277907 14 H 0.160748 15 H 0.160748 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.159180 2 C 1.722705 3 C -0.547883 4 C -0.096076 5 C 0.002301 6 C -0.096076 7 C -0.547883 13 Cl -0.277907 Electronic spatial extent (au): = 1243.2390 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2857 Y= 1.3716 Z= 0.0000 Tot= 2.6656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5113 YY= -53.1922 ZZ= -49.6850 XY= 4.3690 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7151 YY= 0.6040 ZZ= 4.1112 XY= 4.3690 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3863 YYY= 17.9379 ZZZ= -0.0000 XYY= -10.3671 XXY= -7.5881 XXZ= -0.0000 XZZ= -2.4964 YZZ= 1.1701 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -238.8847 YYYY= -1123.6542 ZZZZ= -283.9028 XXXY= 153.0373 XXXZ= 0.0000 YYYX= 164.9184 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -242.0035 XXZZ= -97.2564 YYZZ= -227.4930 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 51.7212 N-N= 3.979972883216D+02 E-N=-2.519157921635D+03 KE= 7.296211973380D+02 Symmetry A' KE= 6.008293272026D+02 Symmetry A" KE= 1.287918701354D+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 0.000759878 -0.027540333 -0.001789426 2 6 0.000154403 -0.005596033 -0.053564584 3 6 0.058682625 0.002887396 -0.031981971 4 6 0.061261974 0.001453879 0.029715425 5 6 0.000050275 -0.001822132 0.070952246 6 6 -0.061248937 -0.001926376 0.029715425 7 6 -0.058752558 -0.000352813 -0.031981971 8 1 0.009659517 0.000498530 0.004406941 9 1 0.009793440 0.000588303 -0.006721067 10 1 -0.000011137 0.000403622 -0.011772044 11 1 -0.009810980 0.000047389 -0.006721067 12 1 -0.009672310 -0.000034864 0.004406941 13 17 -0.000351715 0.012747241 -0.007841707 14 1 -0.014801536 0.008921797 0.006588430 15 1 0.014287060 0.009724394 0.006588430 ------------------------------------------------------------------- Cartesian Forces: Max 0.070952246 RMS 0.025158216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060227600 RMS 0.017153926 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00636 0.01921 0.02814 0.02828 0.02832 Eigenvalues --- 0.02858 0.02883 0.02890 0.02907 0.02923 Eigenvalues --- 0.07234 0.07281 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21996 Eigenvalues --- 0.21997 0.22320 0.23461 0.24962 0.26412 Eigenvalues --- 0.31369 0.31820 0.31820 0.33246 0.33248 Eigenvalues --- 0.33248 0.33315 0.33315 0.50032 0.50493 Eigenvalues --- 0.56090 0.56724 0.57014 0.57689 RFO step: Lambda=-3.57627050D-02 EMin= 6.36051138D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03892020 RMS(Int)= 0.00022937 Iteration 2 RMS(Cart)= 0.00018977 RMS(Int)= 0.00003357 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003357 ClnCor: largest displacement from symmetrization is 5.24D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85315 -0.00355 0.00000 -0.01015 -0.01015 2.84300 R2 3.39446 0.01469 0.00000 0.04897 0.04897 3.44344 R3 2.11174 -0.01846 0.00000 -0.05215 -0.05215 2.05959 R4 2.11174 -0.01846 0.00000 -0.05215 -0.05215 2.05959 R5 2.54321 0.05406 0.00000 0.09016 0.09014 2.63335 R6 2.54321 0.05406 0.00000 0.09016 0.09014 2.63335 R7 2.53631 0.05259 0.00000 0.08721 0.08721 2.62352 R8 2.08502 -0.01059 0.00000 -0.02871 -0.02871 2.05631 R9 2.52661 0.06023 0.00000 0.09868 0.09870 2.62531 R10 2.08618 -0.01186 0.00000 -0.03220 -0.03220 2.05398 R11 2.52661 0.06023 0.00000 0.09868 0.09870 2.62531 R12 2.08622 -0.01178 0.00000 -0.03198 -0.03198 2.05424 R13 2.53631 0.05259 0.00000 0.08721 0.08721 2.62352 R14 2.08618 -0.01186 0.00000 -0.03220 -0.03220 2.05398 R15 2.08502 -0.01059 0.00000 -0.02871 -0.02871 2.05631 A1 1.92643 0.00671 0.00000 0.02560 0.02558 1.95201 A2 1.95179 -0.00069 0.00000 -0.00200 -0.00201 1.94978 A3 1.95179 -0.00069 0.00000 -0.00200 -0.00201 1.94978 A4 1.86600 -0.00300 0.00000 -0.01239 -0.01240 1.85360 A5 1.86600 -0.00300 0.00000 -0.01239 -0.01240 1.85360 A6 1.89781 0.00041 0.00000 0.00207 0.00206 1.89987 A7 2.10998 -0.00235 0.00000 -0.00669 -0.00672 2.10326 A8 2.10998 -0.00235 0.00000 -0.00669 -0.00672 2.10326 A9 2.06195 0.00475 0.00000 0.01429 0.01419 2.07614 A10 2.11125 -0.00140 0.00000 -0.00674 -0.00677 2.10447 A11 2.09257 -0.00021 0.00000 -0.00128 -0.00127 2.09130 A12 2.07937 0.00161 0.00000 0.00803 0.00804 2.08741 A13 2.09656 -0.00088 0.00000 -0.00153 -0.00152 2.09504 A14 2.09529 -0.00052 0.00000 -0.00415 -0.00415 2.09114 A15 2.09133 0.00140 0.00000 0.00567 0.00566 2.09699 A16 2.08787 -0.00015 0.00000 0.00298 0.00298 2.09086 A17 2.09749 0.00008 0.00000 -0.00134 -0.00138 2.09611 A18 2.09749 0.00008 0.00000 -0.00134 -0.00138 2.09611 A19 2.09656 -0.00088 0.00000 -0.00153 -0.00152 2.09504 A20 2.09133 0.00140 0.00000 0.00567 0.00566 2.09699 A21 2.09529 -0.00052 0.00000 -0.00415 -0.00415 2.09114 A22 2.11125 -0.00140 0.00000 -0.00674 -0.00677 2.10447 A23 2.09257 -0.00021 0.00000 -0.00128 -0.00127 2.09130 A24 2.07937 0.00161 0.00000 0.00803 0.00804 2.08741 D1 -1.59838 0.00060 0.00000 0.01012 0.01006 -1.58832 D2 1.59838 -0.00060 0.00000 -0.01012 -0.01006 1.58832 D3 0.47662 0.00084 0.00000 0.01023 0.01018 0.48680 D4 -2.60980 -0.00037 0.00000 -0.01001 -0.00995 -2.61975 D5 2.60980 0.00037 0.00000 0.01001 0.00995 2.61975 D6 -0.47662 -0.00084 0.00000 -0.01023 -0.01018 -0.48680 D7 -3.12617 -0.00019 0.00000 -0.00503 -0.00508 -3.13126 D8 0.01800 -0.00037 0.00000 -0.00777 -0.00780 0.01020 D9 -0.03827 0.00077 0.00000 0.01404 0.01410 -0.02417 D10 3.10591 0.00059 0.00000 0.01130 0.01138 3.11729 D11 3.12617 0.00019 0.00000 0.00503 0.00508 3.13126 D12 -0.01800 0.00037 0.00000 0.00777 0.00780 -0.01020 D13 0.03827 -0.00077 0.00000 -0.01404 -0.01410 0.02417 D14 -3.10591 -0.00059 0.00000 -0.01130 -0.01138 -3.11729 D15 0.00657 -0.00010 0.00000 -0.00169 -0.00165 0.00491 D16 -3.13773 -0.00024 0.00000 -0.00374 -0.00372 -3.14144 D17 -3.13759 0.00007 0.00000 0.00102 0.00105 -3.13654 D18 0.00130 -0.00007 0.00000 -0.00104 -0.00102 0.00029 D19 0.02605 -0.00074 0.00000 -0.01139 -0.01138 0.01468 D20 3.13957 0.00003 0.00000 0.00055 0.00054 3.14011 D21 -3.11285 -0.00060 0.00000 -0.00933 -0.00929 -3.12214 D22 0.00067 0.00017 0.00000 0.00261 0.00262 0.00330 D23 -0.02605 0.00074 0.00000 0.01139 0.01138 -0.01468 D24 3.11285 0.00060 0.00000 0.00933 0.00929 3.12214 D25 -3.13957 -0.00003 0.00000 -0.00055 -0.00054 -3.14011 D26 -0.00067 -0.00017 0.00000 -0.00261 -0.00262 -0.00330 D27 -0.00657 0.00010 0.00000 0.00169 0.00165 -0.00491 D28 3.13759 -0.00007 0.00000 -0.00102 -0.00105 3.13654 D29 3.13773 0.00024 0.00000 0.00374 0.00372 3.14144 D30 -0.00130 0.00007 0.00000 0.00104 0.00102 -0.00029 Item Value Threshold Converged? Maximum Force 0.060228 0.000450 NO RMS Force 0.017154 0.000300 NO Maximum Displacement 0.131033 0.001800 NO RMS Displacement 0.038890 0.001200 NO Predicted change in Energy=-1.908201D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000081 -0.002945 -0.024186 2 6 0 0.000261 -0.009474 1.480250 3 6 0 1.200874 -0.000463 2.187583 4 6 0 1.202875 -0.018827 3.575766 5 6 0 0.001445 -0.052365 4.272521 6 6 0 -1.200007 -0.085126 3.575766 7 6 0 -1.199021 -0.066680 2.187583 8 1 0 -2.144029 -0.097355 1.648975 9 1 0 -2.142709 -0.129729 4.114947 10 1 0 0.001881 -0.068161 5.359463 11 1 0 2.146603 -0.011381 4.114947 12 1 0 2.146135 0.021017 1.648975 13 17 0 -0.046649 1.690718 -0.694777 14 1 0 0.899681 -0.465832 -0.429540 15 1 0 -0.872626 -0.514732 -0.429540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504449 0.000000 3 C 2.516710 1.393511 0.000000 4 C 3.795605 2.416104 1.388306 0.000000 5 C 4.296991 2.792601 2.405887 1.389254 0.000000 6 C 3.795605 2.416104 2.774608 2.403797 1.389254 7 C 2.516710 1.393511 2.400809 2.774608 2.405887 8 H 2.721321 2.152712 3.389375 3.862701 3.389406 9 H 4.662622 3.398296 3.861475 3.390568 2.151328 10 H 5.384044 3.879658 3.391606 2.150906 1.087057 11 H 4.662622 3.398296 2.146917 1.086919 2.151328 12 H 2.721321 2.152712 1.088154 2.145659 3.389406 13 Cl 1.822189 2.761086 3.567129 4.766696 5.264475 14 H 1.089888 2.159749 2.675186 4.041562 4.804910 15 H 1.089888 2.159749 3.378344 4.538293 4.804910 6 7 8 9 10 6 C 0.000000 7 C 1.388306 0.000000 8 H 2.145659 1.088154 0.000000 9 H 1.086919 2.146917 2.466185 0.000000 10 H 2.150906 3.391606 4.286432 2.480298 0.000000 11 H 3.390568 3.861475 4.949538 4.290944 2.480298 12 H 3.862701 3.389375 4.291796 4.949538 4.286432 13 Cl 4.766696 3.567129 3.617925 5.553462 6.304747 14 H 4.538293 3.378344 3.704074 5.479185 5.871690 15 H 4.041562 2.675186 2.472022 4.734311 5.871690 11 12 13 14 15 11 H 0.000000 12 H 2.466185 0.000000 13 Cl 5.553462 3.617925 0.000000 14 H 4.734311 2.472022 2.369937 0.000000 15 H 5.479185 3.704074 2.369937 1.772981 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419892 -1.651319 0.000000 2 6 0 -0.406472 -0.146929 -0.000000 3 6 0 -0.421197 0.560662 1.200404 4 6 0 -0.421197 1.948967 1.201898 5 6 0 -0.412345 2.645666 -0.000000 6 6 0 -0.421197 1.948967 -1.201898 7 6 0 -0.421197 0.560662 -1.200404 8 1 0 -0.432938 0.022162 -2.145898 9 1 0 -0.432631 2.488347 -2.145472 10 1 0 -0.413731 3.732722 -0.000000 11 1 0 -0.432631 2.488347 2.145472 12 1 0 -0.432938 0.022162 2.145898 13 17 0 1.265373 -2.344321 0.000000 14 1 0 -0.912748 -2.050172 0.886491 15 1 0 -0.912748 -2.050172 -0.886491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2246046 0.9803162 0.8793904 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 389.6763035406 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. 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 -0.419892 -1.651319 0.000000 2 C 2 1.9255 1.100 -0.406472 -0.146929 -0.000000 3 C 3 1.9255 1.100 -0.421197 0.560662 1.200404 4 C 4 1.9255 1.100 -0.421197 1.948967 1.201898 5 C 5 1.9255 1.100 -0.412345 2.645666 -0.000000 6 C 6 1.9255 1.100 -0.421197 1.948967 -1.201898 7 C 7 1.9255 1.100 -0.421197 0.560662 -1.200404 8 H 8 1.4430 1.100 -0.432938 0.022162 -2.145898 9 H 9 1.4430 1.100 -0.432631 2.488347 -2.145472 10 H 10 1.4430 1.100 -0.413731 3.732722 -0.000000 11 H 11 1.4430 1.100 -0.432631 2.488347 2.145472 12 H 12 1.4430 1.100 -0.432938 0.022162 2.145898 13 Cl 13 1.9735 1.100 1.265373 -2.344321 0.000000 14 H 14 1.4430 1.100 -0.912748 -2.050172 0.886491 15 H 15 1.4430 1.100 -0.912748 -2.050172 -0.886491 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 2.82D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225149/Gau-2191095.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000000 0.000000 0.002109 Ang= 0.24 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') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (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= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. 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= 5443227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1167. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 731 198. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1167. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 789 447. Error on total polarization charges = 0.01701 SCF Done: E(RB3LYP) = -731.274453331 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0032 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 0.000311109 -0.011275556 0.006868800 2 6 0.000059523 -0.002157299 -0.006390031 3 6 0.005153573 0.001119469 -0.002240386 4 6 0.004345540 0.000271506 0.002050625 5 6 0.000024020 -0.000870547 0.005507278 6 6 -0.004353899 0.000031476 0.002050625 7 6 -0.005207461 0.000833593 -0.002240386 8 1 0.002335129 0.000236208 0.000817256 9 1 0.002010994 0.000154335 -0.001133629 10 1 -0.000002918 0.000105770 -0.002351350 11 1 -0.002016444 0.000043212 -0.001133629 12 1 -0.002344601 0.000107087 0.000817256 13 17 -0.000160053 0.005800810 -0.003236842 14 1 -0.001132089 0.002770864 0.000307206 15 1 0.000977578 0.002829073 0.000307206 ------------------------------------------------------------------- Cartesian Forces: Max 0.011275556 RMS 0.003175746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006588863 RMS 0.001527157 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.86D-02 DEPred=-1.91D-02 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 5.0454D-01 7.7745D-01 Trust test= 9.75D-01 RLast= 2.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00636 0.01931 0.02813 0.02829 0.02833 Eigenvalues --- 0.02858 0.02883 0.02890 0.02906 0.02922 Eigenvalues --- 0.07079 0.07266 0.15987 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.21999 Eigenvalues --- 0.21999 0.22272 0.23469 0.24985 0.25953 Eigenvalues --- 0.31100 0.31820 0.31887 0.32985 0.33247 Eigenvalues --- 0.33248 0.33291 0.33315 0.50472 0.50802 Eigenvalues --- 0.56091 0.56812 0.57693 0.58526 RFO step: Lambda=-4.98373096D-04 EMin= 6.36051138D-03 Quartic linear search produced a step of 0.09032. Iteration 1 RMS(Cart)= 0.00665968 RMS(Int)= 0.00008504 Iteration 2 RMS(Cart)= 0.00010043 RMS(Int)= 0.00004382 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004382 ClnCor: largest displacement from symmetrization is 7.87D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84300 -0.00425 -0.00092 -0.01398 -0.01489 2.82811 R2 3.44344 0.00659 0.00442 0.02354 0.02796 3.47140 R3 2.05959 -0.00223 -0.00471 -0.00371 -0.00842 2.05117 R4 2.05959 -0.00223 -0.00471 -0.00371 -0.00842 2.05117 R5 2.63335 0.00267 0.00814 -0.00185 0.00629 2.63965 R6 2.63335 0.00267 0.00814 -0.00185 0.00629 2.63965 R7 2.62352 0.00250 0.00788 -0.00198 0.00590 2.62942 R8 2.05631 -0.00244 -0.00259 -0.00581 -0.00840 2.04791 R9 2.62531 0.00312 0.00891 -0.00174 0.00717 2.63248 R10 2.05398 -0.00231 -0.00291 -0.00515 -0.00806 2.04592 R11 2.62531 0.00312 0.00891 -0.00174 0.00717 2.63248 R12 2.05424 -0.00235 -0.00289 -0.00530 -0.00819 2.04605 R13 2.62352 0.00250 0.00788 -0.00198 0.00590 2.62942 R14 2.05398 -0.00231 -0.00291 -0.00515 -0.00806 2.04592 R15 2.05631 -0.00244 -0.00259 -0.00581 -0.00840 2.04791 A1 1.95201 0.00119 0.00231 0.00004 0.00236 1.95437 A2 1.94978 0.00065 -0.00018 0.00744 0.00717 1.95695 A3 1.94978 0.00065 -0.00018 0.00744 0.00717 1.95695 A4 1.85360 -0.00170 -0.00112 -0.01551 -0.01662 1.83698 A5 1.85360 -0.00170 -0.00112 -0.01551 -0.01662 1.83698 A6 1.89987 0.00070 0.00019 0.01433 0.01436 1.91423 A7 2.10326 -0.00030 -0.00061 -0.00051 -0.00123 2.10203 A8 2.10326 -0.00030 -0.00061 -0.00051 -0.00123 2.10203 A9 2.07614 0.00062 0.00128 0.00185 0.00297 2.07911 A10 2.10447 -0.00031 -0.00061 -0.00108 -0.00173 2.10275 A11 2.09130 -0.00031 -0.00011 -0.00229 -0.00239 2.08891 A12 2.08741 0.00062 0.00073 0.00337 0.00411 2.09152 A13 2.09504 0.00001 -0.00014 0.00039 0.00022 2.09527 A14 2.09114 0.00001 -0.00037 0.00024 -0.00012 2.09102 A15 2.09699 -0.00002 0.00051 -0.00063 -0.00011 2.09688 A16 2.09086 -0.00000 0.00027 0.00017 0.00038 2.09123 A17 2.09611 0.00000 -0.00012 0.00001 -0.00013 2.09598 A18 2.09611 0.00000 -0.00012 0.00001 -0.00013 2.09598 A19 2.09504 0.00001 -0.00014 0.00039 0.00022 2.09527 A20 2.09699 -0.00002 0.00051 -0.00063 -0.00011 2.09688 A21 2.09114 0.00001 -0.00037 0.00024 -0.00012 2.09102 A22 2.10447 -0.00031 -0.00061 -0.00108 -0.00173 2.10275 A23 2.09130 -0.00031 -0.00011 -0.00229 -0.00239 2.08891 A24 2.08741 0.00062 0.00073 0.00337 0.00411 2.09152 D1 -1.58832 0.00026 0.00091 0.01396 0.01485 -1.57347 D2 1.58832 -0.00026 -0.00091 -0.01396 -0.01485 1.57347 D3 0.48680 -0.00067 0.00092 -0.00070 0.00013 0.48693 D4 -2.61975 -0.00118 -0.00090 -0.02862 -0.02956 -2.64931 D5 2.61975 0.00118 0.00090 0.02862 0.02956 2.64931 D6 -0.48680 0.00067 -0.00092 0.00070 -0.00013 -0.48693 D7 -3.13126 -0.00001 -0.00046 -0.00519 -0.00567 -3.13692 D8 0.01020 -0.00011 -0.00070 -0.00957 -0.01028 -0.00008 D9 -0.02417 0.00048 0.00127 0.02226 0.02356 -0.00061 D10 3.11729 0.00038 0.00103 0.01788 0.01895 3.13624 D11 3.13126 0.00001 0.00046 0.00519 0.00567 3.13692 D12 -0.01020 0.00011 0.00070 0.00957 0.01028 0.00008 D13 0.02417 -0.00048 -0.00127 -0.02226 -0.02356 0.00061 D14 -3.11729 -0.00038 -0.00103 -0.01788 -0.01895 -3.13624 D15 0.00491 -0.00009 -0.00015 -0.00520 -0.00533 -0.00042 D16 -3.14144 -0.00012 -0.00034 -0.00564 -0.00597 3.13577 D17 -3.13654 0.00001 0.00009 -0.00083 -0.00071 -3.13726 D18 0.00029 -0.00002 -0.00009 -0.00127 -0.00135 -0.00106 D19 0.01468 -0.00031 -0.00103 -0.01221 -0.01323 0.00145 D20 3.14011 0.00002 0.00005 0.00088 0.00092 3.14103 D21 -3.12214 -0.00029 -0.00084 -0.01177 -0.01259 -3.13472 D22 0.00330 0.00004 0.00024 0.00132 0.00156 0.00486 D23 -0.01468 0.00031 0.00103 0.01221 0.01323 -0.00145 D24 3.12214 0.00029 0.00084 0.01177 0.01259 3.13472 D25 -3.14011 -0.00002 -0.00005 -0.00088 -0.00092 -3.14103 D26 -0.00330 -0.00004 -0.00024 -0.00132 -0.00156 -0.00486 D27 -0.00491 0.00009 0.00015 0.00520 0.00533 0.00042 D28 3.13654 -0.00001 -0.00009 0.00083 0.00071 3.13726 D29 3.14144 0.00012 0.00034 0.00564 0.00597 -3.13577 D30 -0.00029 0.00002 0.00009 0.00127 0.00135 0.00106 Item Value Threshold Converged? Maximum Force 0.006589 0.000450 NO RMS Force 0.001527 0.000300 NO Maximum Displacement 0.031750 0.001800 NO RMS Displacement 0.006656 0.001200 NO Predicted change in Energy=-3.316150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000411 -0.014902 -0.018151 2 6 0 0.000725 -0.026276 1.478374 3 6 0 1.204831 -0.001657 2.185969 4 6 0 1.206263 -0.017803 3.577303 5 6 0 0.001608 -0.058289 4.275696 6 6 0 -1.203446 -0.084290 3.577303 7 6 0 -1.202907 -0.068090 2.185969 8 1 0 -2.142267 -0.092490 1.646130 9 1 0 -2.142548 -0.122212 4.114695 10 1 0 0.001970 -0.071399 5.358341 11 1 0 2.146027 -0.003884 4.114695 12 1 0 2.144108 0.025777 1.646130 13 17 0 -0.046716 1.693124 -0.692643 14 1 0 0.900406 -0.459997 -0.430540 15 1 0 -0.873672 -0.508947 -0.430540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496569 0.000000 3 C 2.511762 1.396842 0.000000 4 C 3.792279 2.420516 1.391429 0.000000 5 C 4.294067 2.797505 2.412035 1.393049 0.000000 6 C 3.792279 2.420516 2.782524 2.410627 1.393049 7 C 2.511762 1.396842 2.408654 2.782524 2.412035 8 H 2.714208 2.150568 3.391570 3.866221 3.392933 9 H 4.656630 3.398972 3.865160 3.393262 2.151143 10 H 5.376790 3.880230 3.393477 2.150649 1.082724 11 H 4.656630 3.398972 2.146122 1.082654 2.151143 12 H 2.714208 2.150568 1.083706 2.147296 3.392933 13 Cl 1.836985 2.769820 3.567220 4.767564 5.268224 14 H 1.085433 2.154413 2.673736 4.043747 4.808104 15 H 1.085433 2.154413 3.379887 4.542043 4.808104 6 7 8 9 10 6 C 0.000000 7 C 1.391429 0.000000 8 H 2.147296 1.083706 0.000000 9 H 1.082654 2.146122 2.468744 0.000000 10 H 2.150649 3.393477 4.287040 2.479556 0.000000 11 H 3.393262 3.865160 4.948852 4.290207 2.479556 12 H 3.866221 3.391570 4.288007 4.948852 4.287040 13 Cl 4.767564 3.567220 3.612425 5.549635 6.303199 14 H 4.542043 3.379887 3.702092 5.480221 5.871060 15 H 4.043747 2.673736 2.468872 4.734846 5.871060 11 12 13 14 15 11 H 0.000000 12 H 2.468744 0.000000 13 Cl 5.549635 3.612425 0.000000 14 H 4.734846 2.468872 2.366785 0.000000 15 H 5.480221 3.702092 2.366785 1.774753 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426995 -1.646915 0.000000 2 6 0 -0.420971 -0.150358 0.000000 3 6 0 -0.421344 0.557288 1.204327 4 6 0 -0.421344 1.948717 1.205313 5 6 0 -0.420468 2.647147 -0.000000 6 6 0 -0.421344 1.948717 -1.205313 7 6 0 -0.421344 0.557288 -1.204327 8 1 0 -0.426104 0.017468 -2.144003 9 1 0 -0.427101 2.486211 -2.145104 10 1 0 -0.420993 3.729871 -0.000000 11 1 0 -0.427101 2.486211 2.145104 12 1 0 -0.426104 0.017468 2.144003 13 17 0 1.273722 -2.341229 -0.000000 14 1 0 -0.901508 -2.053814 0.887377 15 1 0 -0.901508 -2.053814 -0.887377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1947096 0.9797610 0.8790016 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 389.2119065495 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. 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 -0.426995 -1.646915 0.000000 2 C 2 1.9255 1.100 -0.420971 -0.150358 0.000000 3 C 3 1.9255 1.100 -0.421344 0.557288 1.204327 4 C 4 1.9255 1.100 -0.421344 1.948717 1.205313 5 C 5 1.9255 1.100 -0.420468 2.647147 -0.000000 6 C 6 1.9255 1.100 -0.421344 1.948717 -1.205313 7 C 7 1.9255 1.100 -0.421344 0.557288 -1.204327 8 H 8 1.4430 1.100 -0.426104 0.017468 -2.144003 9 H 9 1.4430 1.100 -0.427101 2.486211 -2.145104 10 H 10 1.4430 1.100 -0.420993 3.729871 -0.000000 11 H 11 1.4430 1.100 -0.427101 2.486211 2.145104 12 H 12 1.4430 1.100 -0.426104 0.017468 2.144003 13 Cl 13 1.9735 1.100 1.273722 -2.341229 -0.000000 14 H 14 1.4430 1.100 -0.901508 -2.053814 0.887377 15 H 15 1.4430 1.100 -0.901508 -2.053814 -0.887377 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 2.87D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225149/Gau-2191095.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000953 Ang= -0.11 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') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (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= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. 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= 5410947. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1022 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 797 425. Error on total polarization charges = 0.01702 SCF Done: E(RB3LYP) = -731.274877545 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0032 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 0.000150780 -0.005464741 0.003916339 2 6 -0.000028119 0.001019110 -0.001253416 3 6 -0.000408589 -0.000260369 0.000928679 4 6 -0.000655099 -0.000136730 -0.000690267 5 6 -0.000007753 0.000280977 -0.000872249 6 6 0.000661642 -0.000100399 -0.000690267 7 6 0.000422324 -0.000237443 0.000928679 8 1 -0.000301226 0.000034930 -0.000271172 9 1 -0.000384708 0.000038634 0.000299692 10 1 0.000003088 -0.000111928 0.000448976 11 1 0.000381992 0.000059789 0.000299692 12 1 0.000298842 0.000051487 -0.000271172 13 17 -0.000099410 0.003602930 -0.001633309 14 1 0.000518013 0.000626635 -0.000570103 15 1 -0.000551778 0.000597118 -0.000570103 ------------------------------------------------------------------- Cartesian Forces: Max 0.005464741 RMS 0.001259379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003953313 RMS 0.000563492 Search for a local minimum. Step number 3 out of a maximum of 79 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= -4.24D-04 DEPred=-3.32D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 8.4853D-01 2.6434D-01 Trust test= 1.28D+00 RLast= 8.81D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00636 0.01969 0.02806 0.02829 0.02835 Eigenvalues --- 0.02858 0.02882 0.02890 0.02905 0.02929 Eigenvalues --- 0.06163 0.07085 0.15299 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16029 0.19723 Eigenvalues --- 0.22000 0.22007 0.22615 0.23558 0.25000 Eigenvalues --- 0.31155 0.31820 0.32137 0.33246 0.33248 Eigenvalues --- 0.33289 0.33315 0.36279 0.50509 0.50809 Eigenvalues --- 0.56091 0.56775 0.57694 0.62757 RFO step: Lambda=-1.06352651D-04 EMin= 6.36051138D-03 Quartic linear search produced a step of 0.24035. Iteration 1 RMS(Cart)= 0.00268041 RMS(Int)= 0.00003340 Iteration 2 RMS(Cart)= 0.00002157 RMS(Int)= 0.00002726 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002726 ClnCor: largest displacement from symmetrization is 2.52D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82811 -0.00115 -0.00358 -0.00292 -0.00650 2.82160 R2 3.47140 0.00395 0.00672 0.01574 0.02246 3.49386 R3 2.05117 0.00039 -0.00202 0.00186 -0.00016 2.05101 R4 2.05117 0.00039 -0.00202 0.00186 -0.00016 2.05101 R5 2.63965 -0.00006 0.00151 0.00004 0.00155 2.64120 R6 2.63965 -0.00006 0.00151 0.00004 0.00155 2.64120 R7 2.62942 -0.00060 0.00142 -0.00114 0.00027 2.62969 R8 2.04791 0.00040 -0.00202 0.00208 0.00006 2.04797 R9 2.63248 -0.00035 0.00172 -0.00066 0.00106 2.63354 R10 2.04592 0.00048 -0.00194 0.00232 0.00038 2.04630 R11 2.63248 -0.00035 0.00172 -0.00066 0.00106 2.63354 R12 2.04605 0.00045 -0.00197 0.00222 0.00025 2.04631 R13 2.62942 -0.00060 0.00142 -0.00114 0.00027 2.62969 R14 2.04592 0.00048 -0.00194 0.00232 0.00038 2.04630 R15 2.04791 0.00040 -0.00202 0.00208 0.00006 2.04797 A1 1.95437 -0.00004 0.00057 -0.00232 -0.00174 1.95262 A2 1.95695 0.00061 0.00172 0.00516 0.00680 1.96375 A3 1.95695 0.00061 0.00172 0.00516 0.00680 1.96375 A4 1.83698 -0.00067 -0.00400 -0.00666 -0.01065 1.82633 A5 1.83698 -0.00067 -0.00400 -0.00666 -0.01065 1.82633 A6 1.91423 0.00002 0.00345 0.00398 0.00729 1.92151 A7 2.10203 0.00005 -0.00030 0.00025 -0.00008 2.10195 A8 2.10203 0.00005 -0.00030 0.00025 -0.00008 2.10195 A9 2.07911 -0.00011 0.00071 -0.00053 0.00015 2.07926 A10 2.10275 0.00001 -0.00041 0.00027 -0.00015 2.10260 A11 2.08891 -0.00010 -0.00058 -0.00051 -0.00108 2.08782 A12 2.09152 0.00008 0.00099 0.00025 0.00124 2.09276 A13 2.09527 -0.00001 0.00005 -0.00021 -0.00016 2.09510 A14 2.09102 0.00008 -0.00003 0.00058 0.00055 2.09157 A15 2.09688 -0.00006 -0.00003 -0.00036 -0.00038 2.09650 A16 2.09123 0.00011 0.00009 0.00041 0.00048 2.09172 A17 2.09598 -0.00005 -0.00003 -0.00021 -0.00024 2.09573 A18 2.09598 -0.00005 -0.00003 -0.00021 -0.00024 2.09573 A19 2.09527 -0.00001 0.00005 -0.00021 -0.00016 2.09510 A20 2.09688 -0.00006 -0.00003 -0.00036 -0.00038 2.09650 A21 2.09102 0.00008 -0.00003 0.00058 0.00055 2.09157 A22 2.10275 0.00001 -0.00041 0.00027 -0.00015 2.10260 A23 2.08891 -0.00010 -0.00058 -0.00051 -0.00108 2.08782 A24 2.09152 0.00008 0.00099 0.00025 0.00124 2.09276 D1 -1.57347 -0.00005 0.00357 -0.00427 -0.00070 -1.57417 D2 1.57347 0.00005 -0.00357 0.00427 0.00070 1.57417 D3 0.48693 -0.00053 0.00003 -0.01083 -0.01086 0.47607 D4 -2.64931 -0.00042 -0.00710 -0.00230 -0.00946 -2.65877 D5 2.64931 0.00042 0.00710 0.00230 0.00946 2.65877 D6 -0.48693 0.00053 -0.00003 0.01083 0.01086 -0.47607 D7 -3.13692 0.00004 -0.00136 0.00310 0.00174 -3.13519 D8 -0.00008 0.00008 -0.00247 0.00513 0.00266 0.00258 D9 -0.00061 -0.00006 0.00566 -0.00531 0.00035 -0.00026 D10 3.13624 -0.00003 0.00455 -0.00329 0.00128 3.13751 D11 3.13692 -0.00004 0.00136 -0.00310 -0.00174 3.13519 D12 0.00008 -0.00008 0.00247 -0.00513 -0.00266 -0.00258 D13 0.00061 0.00006 -0.00566 0.00531 -0.00035 0.00026 D14 -3.13624 0.00003 -0.00455 0.00329 -0.00128 -3.13751 D15 -0.00042 0.00001 -0.00128 0.00122 -0.00005 -0.00047 D16 3.13577 0.00004 -0.00143 0.00242 0.00099 3.13676 D17 -3.13726 -0.00003 -0.00017 -0.00080 -0.00097 -3.13823 D18 -0.00106 0.00000 -0.00032 0.00039 0.00007 -0.00099 D19 0.00145 0.00005 -0.00318 0.00293 -0.00025 0.00120 D20 3.14103 -0.00003 0.00022 -0.00145 -0.00123 3.13980 D21 -3.13472 0.00001 -0.00303 0.00172 -0.00130 -3.13602 D22 0.00486 -0.00006 0.00038 -0.00266 -0.00228 0.00258 D23 -0.00145 -0.00005 0.00318 -0.00293 0.00025 -0.00120 D24 3.13472 -0.00001 0.00303 -0.00172 0.00130 3.13602 D25 -3.14103 0.00003 -0.00022 0.00145 0.00123 -3.13980 D26 -0.00486 0.00006 -0.00038 0.00266 0.00228 -0.00258 D27 0.00042 -0.00001 0.00128 -0.00122 0.00005 0.00047 D28 3.13726 0.00003 0.00017 0.00080 0.00097 3.13823 D29 -3.13577 -0.00004 0.00143 -0.00242 -0.00099 -3.13676 D30 0.00106 -0.00000 0.00032 -0.00039 -0.00007 0.00099 Item Value Threshold Converged? Maximum Force 0.003953 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.012005 0.001800 NO RMS Displacement 0.002677 0.001200 NO Predicted change in Energy=-6.964756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000586 -0.021255 -0.014770 2 6 0 0.000794 -0.028789 1.478340 3 6 0 1.205633 -0.003189 2.186271 4 6 0 1.206919 -0.017868 3.577767 5 6 0 0.001594 -0.057784 4.276156 6 6 0 -1.204098 -0.084391 3.577767 7 6 0 -1.203623 -0.069664 2.186271 8 1 0 -2.142401 -0.093573 1.645336 9 1 0 -2.143088 -0.120651 4.115873 10 1 0 0.001956 -0.070902 5.358936 11 1 0 2.146481 -0.002296 4.115873 12 1 0 2.144301 0.024703 1.645336 13 17 0 -0.046830 1.697271 -0.695020 14 1 0 0.902524 -0.456938 -0.432702 15 1 0 -0.875955 -0.506009 -0.432702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493129 0.000000 3 C 2.509391 1.397662 0.000000 4 C 3.789666 2.421250 1.391574 0.000000 5 C 4.291082 2.797967 2.412533 1.393610 0.000000 6 C 3.789666 2.421250 2.783821 2.411934 1.393610 7 C 2.509391 1.397662 2.410173 2.783821 2.412533 8 H 2.711748 2.150667 3.392656 3.867553 3.393997 9 H 4.654829 3.400185 3.866665 3.394506 2.151582 10 H 5.373936 3.880825 3.393999 2.151119 1.082859 11 H 4.654829 3.400185 2.146756 1.082856 2.151582 12 H 2.711748 2.150667 1.083737 2.148205 3.393997 13 Cl 1.848870 2.775796 3.572403 4.771823 5.272112 14 H 1.085347 2.156040 2.675216 4.045899 4.810857 15 H 1.085347 2.156040 3.383024 4.545382 4.810857 6 7 8 9 10 6 C 0.000000 7 C 1.391574 0.000000 8 H 2.148205 1.083737 0.000000 9 H 1.082856 2.146756 2.470686 0.000000 10 H 2.151119 3.393999 4.288310 2.479697 0.000000 11 H 3.394506 3.866665 4.950393 4.291201 2.479697 12 H 3.867553 3.392656 4.288333 4.950393 4.288310 13 Cl 4.771823 3.572403 3.616048 5.553723 6.307076 14 H 4.545382 3.383024 3.704300 5.484376 5.873935 15 H 4.045899 2.675216 2.468244 4.737474 5.873935 11 12 13 14 15 11 H 0.000000 12 H 2.470686 0.000000 13 Cl 5.553723 3.616048 0.000000 14 H 4.737474 2.468244 2.368692 0.000000 15 H 5.484376 3.704300 2.368692 1.779155 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431694 -1.643744 -0.000000 2 6 0 -0.423449 -0.150639 -0.000000 3 6 0 -0.423606 0.557334 1.205087 4 6 0 -0.423606 1.948907 1.205967 5 6 0 -0.422880 2.647329 0.000000 6 6 0 -0.423606 1.948907 -1.205967 7 6 0 -0.423606 0.557334 -1.205087 8 1 0 -0.427332 0.016408 -2.144167 9 1 0 -0.428265 2.487093 -2.145601 10 1 0 -0.424558 3.730186 0.000000 11 1 0 -0.428265 2.487093 2.145601 12 1 0 -0.427332 0.016408 2.144167 13 17 0 1.280199 -2.342128 -0.000000 14 1 0 -0.896480 -2.056786 0.889578 15 1 0 -0.896480 -2.056786 -0.889578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1824564 0.9781554 0.8779566 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 388.8785637082 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. 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 -0.431694 -1.643744 -0.000000 2 C 2 1.9255 1.100 -0.423449 -0.150639 -0.000000 3 C 3 1.9255 1.100 -0.423606 0.557334 1.205087 4 C 4 1.9255 1.100 -0.423606 1.948907 1.205967 5 C 5 1.9255 1.100 -0.422880 2.647329 0.000000 6 C 6 1.9255 1.100 -0.423606 1.948907 -1.205967 7 C 7 1.9255 1.100 -0.423606 0.557334 -1.205087 8 H 8 1.4430 1.100 -0.427332 0.016408 -2.144167 9 H 9 1.4430 1.100 -0.428265 2.487093 -2.145601 10 H 10 1.4430 1.100 -0.424558 3.730186 0.000000 11 H 11 1.4430 1.100 -0.428265 2.487093 2.145601 12 H 12 1.4430 1.100 -0.427332 0.016408 2.144167 13 Cl 13 1.9735 1.100 1.280199 -2.342128 -0.000000 14 H 14 1.4430 1.100 -0.896480 -2.056786 0.889578 15 H 15 1.4430 1.100 -0.896480 -2.056786 -0.889578 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 2.88D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225149/Gau-2191095.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000607 Ang= -0.07 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') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5394843. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 832 382. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1169. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 738 234. Error on total polarization charges = 0.01704 SCF Done: E(RB3LYP) = -731.274971945 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0032 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 0.000062555 -0.002267196 0.001373373 2 6 -0.000020875 0.000756582 0.000168805 3 6 -0.000912664 -0.000223072 0.000850831 4 6 -0.000950972 -0.000077106 -0.000661530 5 6 -0.000005081 0.000184161 -0.001219012 6 6 0.000953777 -0.000024551 -0.000661530 7 6 0.000923576 -0.000172407 0.000850831 8 1 -0.000318269 -0.000012491 -0.000154553 9 1 -0.000266406 -0.000004002 0.000187699 10 1 0.000001256 -0.000045512 0.000345956 11 1 0.000266221 0.000010694 0.000187699 12 1 0.000318474 0.000005078 -0.000154553 13 17 -0.000045695 0.001656122 -0.000606428 14 1 0.000195847 0.000112335 -0.000253794 15 1 -0.000201744 0.000101365 -0.000253794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002267196 RMS 0.000649595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001764337 RMS 0.000342845 Search for a local minimum. Step number 4 out of a maximum of 79 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= -9.44D-05 DEPred=-6.96D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 8.4853D-01 1.1213D-01 Trust test= 1.36D+00 RLast= 3.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00636 0.02000 0.02821 0.02829 0.02836 Eigenvalues --- 0.02858 0.02882 0.02890 0.02911 0.02934 Eigenvalues --- 0.05066 0.07102 0.13731 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16040 0.17704 Eigenvalues --- 0.22000 0.22009 0.22525 0.23535 0.24999 Eigenvalues --- 0.31348 0.31820 0.32047 0.33248 0.33248 Eigenvalues --- 0.33294 0.33315 0.36256 0.50516 0.50829 Eigenvalues --- 0.56091 0.56768 0.57694 0.60565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.45063106D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59357 -0.59357 Iteration 1 RMS(Cart)= 0.00168389 RMS(Int)= 0.00001900 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00001816 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001816 ClnCor: largest displacement from symmetrization is 2.47D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82160 -0.00026 -0.00386 0.00055 -0.00331 2.81830 R2 3.49386 0.00176 0.01333 0.00204 0.01538 3.50923 R3 2.05101 0.00022 -0.00010 0.00018 0.00009 2.05110 R4 2.05101 0.00022 -0.00010 0.00018 0.00009 2.05110 R5 2.64120 -0.00059 0.00092 -0.00143 -0.00051 2.64068 R6 2.64120 -0.00059 0.00092 -0.00143 -0.00051 2.64068 R7 2.62969 -0.00091 0.00016 -0.00175 -0.00159 2.62811 R8 2.04797 0.00035 0.00003 0.00077 0.00081 2.04877 R9 2.63354 -0.00085 0.00063 -0.00181 -0.00118 2.63237 R10 2.04630 0.00032 0.00023 0.00051 0.00074 2.04704 R11 2.63354 -0.00085 0.00063 -0.00181 -0.00118 2.63237 R12 2.04631 0.00035 0.00015 0.00066 0.00081 2.04712 R13 2.62969 -0.00091 0.00016 -0.00175 -0.00159 2.62811 R14 2.04630 0.00032 0.00023 0.00051 0.00074 2.04704 R15 2.04797 0.00035 0.00003 0.00077 0.00081 2.04877 A1 1.95262 -0.00029 -0.00104 -0.00157 -0.00260 1.95003 A2 1.96375 0.00027 0.00404 0.00033 0.00431 1.96806 A3 1.96375 0.00027 0.00404 0.00033 0.00431 1.96806 A4 1.82633 -0.00012 -0.00632 0.00096 -0.00535 1.82098 A5 1.82633 -0.00012 -0.00632 0.00096 -0.00535 1.82098 A6 1.92151 -0.00008 0.00433 -0.00096 0.00327 1.92478 A7 2.10195 0.00008 -0.00005 0.00025 0.00020 2.10216 A8 2.10195 0.00008 -0.00005 0.00025 0.00020 2.10216 A9 2.07926 -0.00015 0.00009 -0.00052 -0.00043 2.07882 A10 2.10260 0.00004 -0.00009 0.00026 0.00017 2.10277 A11 2.08782 0.00000 -0.00064 0.00036 -0.00029 2.08754 A12 2.09276 -0.00005 0.00073 -0.00061 0.00012 2.09288 A13 2.09510 0.00001 -0.00010 0.00002 -0.00008 2.09502 A14 2.09157 0.00003 0.00033 0.00003 0.00035 2.09193 A15 2.09650 -0.00003 -0.00023 -0.00005 -0.00027 2.09623 A16 2.09172 0.00005 0.00029 -0.00004 0.00025 2.09196 A17 2.09573 -0.00003 -0.00014 0.00002 -0.00013 2.09561 A18 2.09573 -0.00003 -0.00014 0.00002 -0.00013 2.09561 A19 2.09510 0.00001 -0.00010 0.00002 -0.00008 2.09502 A20 2.09650 -0.00003 -0.00023 -0.00005 -0.00027 2.09623 A21 2.09157 0.00003 0.00033 0.00003 0.00035 2.09193 A22 2.10260 0.00004 -0.00009 0.00026 0.00017 2.10277 A23 2.08782 0.00000 -0.00064 0.00036 -0.00029 2.08754 A24 2.09276 -0.00005 0.00073 -0.00061 0.00012 2.09288 D1 -1.57417 -0.00005 -0.00042 -0.00176 -0.00218 -1.57635 D2 1.57417 0.00005 0.00042 0.00176 0.00218 1.57635 D3 0.47607 -0.00021 -0.00645 -0.00138 -0.00787 0.46820 D4 -2.65877 -0.00011 -0.00562 0.00215 -0.00351 -2.66228 D5 2.65877 0.00011 0.00562 -0.00215 0.00351 2.66228 D6 -0.47607 0.00021 0.00645 0.00138 0.00787 -0.46820 D7 -3.13519 0.00003 0.00103 0.00098 0.00201 -3.13318 D8 0.00258 0.00004 0.00158 0.00120 0.00278 0.00536 D9 -0.00026 -0.00007 0.00021 -0.00250 -0.00229 -0.00254 D10 3.13751 -0.00005 0.00076 -0.00227 -0.00152 3.13599 D11 3.13519 -0.00003 -0.00103 -0.00098 -0.00201 3.13318 D12 -0.00258 -0.00004 -0.00158 -0.00120 -0.00278 -0.00536 D13 0.00026 0.00007 -0.00021 0.00250 0.00229 0.00254 D14 -3.13751 0.00005 -0.00076 0.00227 0.00152 -3.13599 D15 -0.00047 0.00001 -0.00003 0.00063 0.00060 0.00013 D16 3.13676 0.00002 0.00059 0.00036 0.00095 3.13771 D17 -3.13823 -0.00001 -0.00058 0.00041 -0.00017 -3.13840 D18 -0.00099 0.00000 0.00004 0.00013 0.00017 -0.00082 D19 0.00120 0.00005 -0.00015 0.00126 0.00111 0.00231 D20 3.13980 -0.00001 -0.00073 -0.00014 -0.00087 3.13894 D21 -3.13602 0.00004 -0.00077 0.00153 0.00076 -3.13526 D22 0.00258 -0.00002 -0.00135 0.00014 -0.00121 0.00137 D23 -0.00120 -0.00005 0.00015 -0.00126 -0.00111 -0.00231 D24 3.13602 -0.00004 0.00077 -0.00153 -0.00076 3.13526 D25 -3.13980 0.00001 0.00073 0.00014 0.00087 -3.13894 D26 -0.00258 0.00002 0.00135 -0.00014 0.00121 -0.00137 D27 0.00047 -0.00001 0.00003 -0.00063 -0.00060 -0.00013 D28 3.13823 0.00001 0.00058 -0.00041 0.00017 3.13840 D29 -3.13676 -0.00002 -0.00059 -0.00036 -0.00095 -3.13771 D30 0.00099 -0.00000 -0.00004 -0.00013 -0.00017 0.00082 Item Value Threshold Converged? Maximum Force 0.001764 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.007453 0.001800 NO RMS Displacement 0.001683 0.001200 NO Predicted change in Energy=-2.226225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000689 -0.024976 -0.012640 2 6 0 0.000796 -0.028856 1.478734 3 6 0 1.205272 -0.004158 2.186779 4 6 0 1.206466 -0.017840 3.577445 5 6 0 0.001561 -0.056571 4.275383 6 6 0 -1.203647 -0.084338 3.577445 7 6 0 -1.203208 -0.070612 2.186779 8 1 0 -2.142294 -0.095277 1.645557 9 1 0 -2.142764 -0.120423 4.116127 10 1 0 0.001924 -0.069734 5.358590 11 1 0 2.146144 -0.002086 4.116127 12 1 0 2.144288 0.022996 1.645557 13 17 0 -0.046939 1.701216 -0.695623 14 1 0 0.903544 -0.455772 -0.433765 15 1 0 -0.877037 -0.504901 -0.433765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491379 0.000000 3 C 2.507768 1.397390 0.000000 4 C 3.787171 2.420403 1.390734 0.000000 5 C 4.288140 2.796787 2.411210 1.392988 0.000000 6 C 3.787171 2.420403 2.782673 2.411031 1.392988 7 C 2.507768 1.397390 2.409397 2.782673 2.411210 8 H 2.710523 2.150599 3.392259 3.866832 3.393170 9 H 4.652980 3.399864 3.865908 3.393825 2.151179 10 H 5.371417 3.880072 3.393041 2.150835 1.083287 11 H 4.652980 3.399864 2.146539 1.083245 2.151179 12 H 2.710523 2.150599 1.084164 2.147876 3.393170 13 Cl 1.857006 2.779074 3.575552 4.773394 5.272861 14 H 1.085393 2.157514 2.676238 4.046401 4.811343 15 H 1.085393 2.157514 3.384377 4.546210 4.811343 6 7 8 9 10 6 C 0.000000 7 C 1.390734 0.000000 8 H 2.147876 1.084164 0.000000 9 H 1.083245 2.146539 2.470698 0.000000 10 H 2.150835 3.393041 4.287767 2.479107 0.000000 11 H 3.393825 3.865908 4.950061 4.290541 2.479107 12 H 3.866832 3.392259 4.288213 4.950061 4.287767 13 Cl 4.773394 3.575552 3.619256 5.555518 6.308101 14 H 4.546210 3.384377 3.705491 5.485797 5.874804 15 H 4.046401 2.676238 2.468247 4.738292 5.874804 11 12 13 14 15 11 H 0.000000 12 H 2.470698 0.000000 13 Cl 5.555518 3.619256 0.000000 14 H 4.738292 2.468247 2.371620 0.000000 15 H 5.485797 3.705491 2.371620 1.781259 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434847 -1.641894 -0.000000 2 6 0 -0.424027 -0.150554 -0.000000 3 6 0 -0.425579 0.557541 1.204698 4 6 0 -0.425579 1.948275 1.205515 5 6 0 -0.424183 2.646233 -0.000000 6 6 0 -0.425579 1.948275 -1.205515 7 6 0 -0.425579 0.557541 -1.204698 8 1 0 -0.429669 0.016332 -2.144107 9 1 0 -0.430438 2.487030 -2.145270 10 1 0 -0.426673 3.729517 -0.000000 11 1 0 -0.430438 2.487030 2.145270 12 1 0 -0.429669 0.016332 2.144107 13 17 0 1.285185 -2.341866 0.000000 14 1 0 -0.894510 -2.058508 0.890629 15 1 0 -0.894510 -2.058508 -0.890629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1773152 0.9774919 0.8777955 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 388.7695972150 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. 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 -0.434847 -1.641894 -0.000000 2 C 2 1.9255 1.100 -0.424027 -0.150554 -0.000000 3 C 3 1.9255 1.100 -0.425579 0.557541 1.204698 4 C 4 1.9255 1.100 -0.425579 1.948275 1.205515 5 C 5 1.9255 1.100 -0.424183 2.646233 -0.000000 6 C 6 1.9255 1.100 -0.425579 1.948275 -1.205515 7 C 7 1.9255 1.100 -0.425579 0.557541 -1.204698 8 H 8 1.4430 1.100 -0.429669 0.016332 -2.144107 9 H 9 1.4430 1.100 -0.430438 2.487030 -2.145270 10 H 10 1.4430 1.100 -0.426673 3.729517 -0.000000 11 H 11 1.4430 1.100 -0.430438 2.487030 2.145270 12 H 12 1.4430 1.100 -0.429669 0.016332 2.144107 13 Cl 13 1.9735 1.100 1.285185 -2.341866 0.000000 14 H 14 1.4430 1.100 -0.894510 -2.058508 0.890629 15 H 15 1.4430 1.100 -0.894510 -2.058508 -0.890629 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 2.86D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225149/Gau-2191095.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000517 Ang= -0.06 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') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5378763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 804 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 940. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 630 50. Error on total polarization charges = 0.01705 SCF Done: E(RB3LYP) = -731.274996838 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0032 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 0.000006719 -0.000243532 0.000012084 2 6 -0.000005242 0.000189992 0.000248722 3 6 -0.000276896 -0.000050685 0.000159669 4 6 -0.000263649 -0.000005884 -0.000131709 5 6 -0.000000634 0.000022967 -0.000315915 6 6 0.000263573 0.000008663 -0.000131709 7 6 0.000279269 -0.000035340 0.000159669 8 1 -0.000080923 -0.000012656 -0.000011310 9 1 -0.000058471 -0.000014125 0.000028552 10 1 -0.000000312 0.000011318 0.000070343 11 1 0.000059161 -0.000010880 0.000028552 12 1 0.000081498 -0.000008174 -0.000011310 13 17 -0.000005565 0.000201710 -0.000026290 14 1 0.000026368 -0.000025980 -0.000039674 15 1 -0.000024896 -0.000027394 -0.000039674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315915 RMS 0.000126138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252242 RMS 0.000078397 Search for a local minimum. Step number 5 out of a maximum of 79 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= -2.49D-05 DEPred=-2.23D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 8.4853D-01 7.2172D-02 Trust test= 1.12D+00 RLast= 2.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00636 0.01969 0.02822 0.02829 0.02835 Eigenvalues --- 0.02858 0.02884 0.02890 0.02912 0.02929 Eigenvalues --- 0.04857 0.07119 0.13545 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.17608 Eigenvalues --- 0.22000 0.22010 0.22301 0.23477 0.24998 Eigenvalues --- 0.31396 0.31820 0.32166 0.33247 0.33248 Eigenvalues --- 0.33305 0.33315 0.34624 0.50512 0.50829 Eigenvalues --- 0.55834 0.56092 0.57048 0.57694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.41492509D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35987 -0.51682 0.15695 Iteration 1 RMS(Cart)= 0.00046257 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000405 ClnCor: largest displacement from symmetrization is 2.66D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81830 0.00009 -0.00017 0.00027 0.00010 2.81840 R2 3.50923 0.00020 0.00201 -0.00017 0.00184 3.51108 R3 2.05110 0.00005 0.00006 0.00005 0.00010 2.05120 R4 2.05110 0.00005 0.00006 0.00005 0.00010 2.05120 R5 2.64068 -0.00020 -0.00043 0.00005 -0.00038 2.64030 R6 2.64068 -0.00020 -0.00043 0.00005 -0.00038 2.64030 R7 2.62811 -0.00023 -0.00061 0.00012 -0.00049 2.62762 R8 2.04877 0.00008 0.00028 -0.00006 0.00022 2.04900 R9 2.63237 -0.00025 -0.00059 0.00007 -0.00052 2.63185 R10 2.04704 0.00007 0.00020 -0.00002 0.00019 2.04723 R11 2.63237 -0.00025 -0.00059 0.00007 -0.00052 2.63185 R12 2.04712 0.00007 0.00025 -0.00005 0.00021 2.04732 R13 2.62811 -0.00023 -0.00061 0.00012 -0.00049 2.62762 R14 2.04704 0.00007 0.00020 -0.00002 0.00019 2.04723 R15 2.04877 0.00008 0.00028 -0.00006 0.00022 2.04900 A1 1.95003 -0.00014 -0.00066 -0.00023 -0.00089 1.94913 A2 1.96806 0.00005 0.00048 0.00010 0.00060 1.96866 A3 1.96806 0.00005 0.00048 0.00010 0.00060 1.96866 A4 1.82098 0.00004 -0.00025 -0.00005 -0.00030 1.82068 A5 1.82098 0.00004 -0.00025 -0.00005 -0.00030 1.82068 A6 1.92478 -0.00003 0.00003 0.00010 0.00015 1.92493 A7 2.10216 0.00002 0.00008 0.00001 0.00010 2.10225 A8 2.10216 0.00002 0.00008 0.00001 0.00010 2.10225 A9 2.07882 -0.00005 -0.00018 -0.00002 -0.00021 2.07862 A10 2.10277 0.00002 0.00009 0.00001 0.00010 2.10287 A11 2.08754 0.00002 0.00007 0.00009 0.00016 2.08769 A12 2.09288 -0.00004 -0.00015 -0.00010 -0.00026 2.09262 A13 2.09502 0.00001 -0.00000 0.00003 0.00002 2.09505 A14 2.09193 -0.00001 0.00004 -0.00008 -0.00004 2.09189 A15 2.09623 0.00000 -0.00004 0.00006 0.00002 2.09625 A16 2.09196 -0.00000 0.00001 -0.00005 -0.00004 2.09192 A17 2.09561 0.00000 -0.00001 0.00003 0.00002 2.09562 A18 2.09561 0.00000 -0.00001 0.00003 0.00002 2.09562 A19 2.09502 0.00001 -0.00000 0.00003 0.00002 2.09505 A20 2.09623 0.00000 -0.00004 0.00006 0.00002 2.09625 A21 2.09193 -0.00001 0.00004 -0.00008 -0.00004 2.09189 A22 2.10277 0.00002 0.00009 0.00001 0.00010 2.10287 A23 2.08754 0.00002 0.00007 0.00009 0.00016 2.08769 A24 2.09288 -0.00004 -0.00015 -0.00010 -0.00026 2.09262 D1 -1.57635 -0.00001 -0.00067 0.00000 -0.00067 -1.57702 D2 1.57635 0.00001 0.00067 -0.00000 0.00067 1.57702 D3 0.46820 -0.00003 -0.00113 -0.00015 -0.00127 0.46694 D4 -2.66228 -0.00000 0.00022 -0.00015 0.00008 -2.66220 D5 2.66228 0.00000 -0.00022 0.00015 -0.00008 2.66220 D6 -0.46820 0.00003 0.00113 0.00015 0.00127 -0.46694 D7 -3.13318 0.00000 0.00045 -0.00013 0.00032 -3.13285 D8 0.00536 0.00000 0.00058 -0.00016 0.00042 0.00578 D9 -0.00254 -0.00002 -0.00088 -0.00013 -0.00100 -0.00355 D10 3.13599 -0.00002 -0.00075 -0.00016 -0.00091 3.13509 D11 3.13318 -0.00000 -0.00045 0.00013 -0.00032 3.13285 D12 -0.00536 -0.00000 -0.00058 0.00016 -0.00042 -0.00578 D13 0.00254 0.00002 0.00088 0.00013 0.00100 0.00355 D14 -3.13599 0.00002 0.00075 0.00016 0.00091 -3.13509 D15 0.00013 0.00000 0.00023 0.00000 0.00023 0.00036 D16 3.13771 0.00000 0.00019 -0.00008 0.00010 3.13781 D17 -3.13840 0.00000 0.00009 0.00004 0.00013 -3.13826 D18 -0.00082 -0.00000 0.00005 -0.00005 0.00001 -0.00081 D19 0.00231 0.00002 0.00044 0.00012 0.00056 0.00287 D20 3.13894 0.00000 -0.00012 0.00027 0.00015 3.13909 D21 -3.13526 0.00002 0.00048 0.00021 0.00069 -3.13457 D22 0.00137 0.00001 -0.00008 0.00036 0.00028 0.00165 D23 -0.00231 -0.00002 -0.00044 -0.00012 -0.00056 -0.00287 D24 3.13526 -0.00002 -0.00048 -0.00021 -0.00069 3.13457 D25 -3.13894 -0.00000 0.00012 -0.00027 -0.00015 -3.13909 D26 -0.00137 -0.00001 0.00008 -0.00036 -0.00028 -0.00165 D27 -0.00013 -0.00000 -0.00023 -0.00000 -0.00023 -0.00036 D28 3.13840 -0.00000 -0.00009 -0.00004 -0.00013 3.13826 D29 -3.13771 -0.00000 -0.00019 0.00008 -0.00010 -3.13781 D30 0.00082 0.00000 -0.00005 0.00005 -0.00001 0.00081 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.001605 0.001800 YES RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-7.026723D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4914 -DE/DX = 0.0001 ! ! R2 R(1,13) 1.857 -DE/DX = 0.0002 ! ! R3 R(1,14) 1.0854 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0854 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3974 -DE/DX = -0.0002 ! ! R6 R(2,7) 1.3974 -DE/DX = -0.0002 ! ! R7 R(3,4) 1.3907 -DE/DX = -0.0002 ! ! R8 R(3,12) 1.0842 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.393 -DE/DX = -0.0003 ! ! R10 R(4,11) 1.0832 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.393 -DE/DX = -0.0003 ! ! R12 R(5,10) 1.0833 -DE/DX = 0.0001 ! ! R13 R(6,7) 1.3907 -DE/DX = -0.0002 ! ! R14 R(6,9) 1.0832 -DE/DX = 0.0001 ! ! R15 R(7,8) 1.0842 -DE/DX = 0.0001 ! ! A1 A(2,1,13) 111.7283 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 112.7617 -DE/DX = 0.0 ! ! A3 A(2,1,15) 112.7617 -DE/DX = 0.0 ! ! A4 A(13,1,14) 104.3343 -DE/DX = 0.0 ! ! A5 A(13,1,15) 104.3343 -DE/DX = 0.0 ! ! A6 A(14,1,15) 110.2817 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4446 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4446 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.1077 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4797 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.607 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.9131 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0359 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8587 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.105 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8607 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0693 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0693 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0359 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.105 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8587 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.4797 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.607 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.9131 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -90.3182 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 90.3182 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 26.8262 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) -152.5375 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 152.5375 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -26.8262 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.5179 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.3072 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.1457 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.6793 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.5179 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.3072 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.1457 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.6793 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0075 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.7775 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.817 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.047 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.1324 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.8478 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -179.637 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.0783 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.1324 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.637 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.8478 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.0783 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) -0.0075 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.817 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.7775 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.047 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000689 -0.024976 -0.012640 2 6 0 0.000796 -0.028856 1.478734 3 6 0 1.205272 -0.004158 2.186779 4 6 0 1.206466 -0.017840 3.577445 5 6 0 0.001561 -0.056571 4.275383 6 6 0 -1.203647 -0.084338 3.577445 7 6 0 -1.203208 -0.070612 2.186779 8 1 0 -2.142294 -0.095277 1.645557 9 1 0 -2.142764 -0.120423 4.116127 10 1 0 0.001924 -0.069734 5.358590 11 1 0 2.146144 -0.002086 4.116127 12 1 0 2.144288 0.022996 1.645557 13 17 0 -0.046939 1.701216 -0.695623 14 1 0 0.903544 -0.455772 -0.433765 15 1 0 -0.877037 -0.504901 -0.433765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491379 0.000000 3 C 2.507768 1.397390 0.000000 4 C 3.787171 2.420403 1.390734 0.000000 5 C 4.288140 2.796787 2.411210 1.392988 0.000000 6 C 3.787171 2.420403 2.782673 2.411031 1.392988 7 C 2.507768 1.397390 2.409397 2.782673 2.411210 8 H 2.710523 2.150599 3.392259 3.866832 3.393170 9 H 4.652980 3.399864 3.865908 3.393825 2.151179 10 H 5.371417 3.880072 3.393041 2.150835 1.083287 11 H 4.652980 3.399864 2.146539 1.083245 2.151179 12 H 2.710523 2.150599 1.084164 2.147876 3.393170 13 Cl 1.857006 2.779074 3.575552 4.773394 5.272861 14 H 1.085393 2.157514 2.676238 4.046401 4.811343 15 H 1.085393 2.157514 3.384377 4.546210 4.811343 6 7 8 9 10 6 C 0.000000 7 C 1.390734 0.000000 8 H 2.147876 1.084164 0.000000 9 H 1.083245 2.146539 2.470698 0.000000 10 H 2.150835 3.393041 4.287767 2.479107 0.000000 11 H 3.393825 3.865908 4.950061 4.290541 2.479107 12 H 3.866832 3.392259 4.288213 4.950061 4.287767 13 Cl 4.773394 3.575552 3.619256 5.555518 6.308101 14 H 4.546210 3.384377 3.705491 5.485797 5.874804 15 H 4.046401 2.676238 2.468247 4.738292 5.874804 11 12 13 14 15 11 H 0.000000 12 H 2.470698 0.000000 13 Cl 5.555518 3.619256 0.000000 14 H 4.738292 2.468247 2.371620 0.000000 15 H 5.485797 3.705491 2.371620 1.781259 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434847 -1.641894 0.000000 2 6 0 -0.424027 -0.150554 0.000000 3 6 0 -0.425579 0.557541 1.204698 4 6 0 -0.425579 1.948275 1.205515 5 6 0 -0.424183 2.646233 -0.000000 6 6 0 -0.425579 1.948275 -1.205515 7 6 0 -0.425579 0.557541 -1.204698 8 1 0 -0.429669 0.016332 -2.144107 9 1 0 -0.430438 2.487030 -2.145270 10 1 0 -0.426673 3.729517 -0.000000 11 1 0 -0.430438 2.487030 2.145270 12 1 0 -0.429669 0.016332 2.144107 13 17 0 1.285185 -2.341866 0.000000 14 1 0 -0.894510 -2.058508 0.890629 15 1 0 -0.894510 -2.058508 -0.890629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1773152 0.9774919 0.8777955 ********************************************************************** 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') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (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 -- -101.54426 -10.23817 -10.19639 -10.18504 -10.18501 Alpha occ. eigenvalues -- -10.18389 -10.18309 -10.18289 -9.45831 -7.22249 Alpha occ. eigenvalues -- -7.21333 -7.21326 -0.88095 -0.84631 -0.77197 Alpha occ. eigenvalues -- -0.76020 -0.68328 -0.62076 -0.59716 -0.52707 Alpha occ. eigenvalues -- -0.48716 -0.47217 -0.43776 -0.43577 -0.42650 Alpha occ. eigenvalues -- -0.42500 -0.37468 -0.36563 -0.35577 -0.31073 Alpha occ. eigenvalues -- -0.30793 -0.26866 -0.26447 Alpha virt. eigenvalues -- -0.04704 -0.02558 -0.00006 0.01009 0.01991 Alpha virt. eigenvalues -- 0.02484 0.04309 0.04863 0.04863 0.05300 Alpha virt. eigenvalues -- 0.06999 0.07260 0.07409 0.07956 0.09192 Alpha virt. eigenvalues -- 0.10123 0.10736 0.10853 0.12701 0.13021 Alpha virt. eigenvalues -- 0.13746 0.13871 0.14732 0.15361 0.15706 Alpha virt. eigenvalues -- 0.16528 0.16906 0.17321 0.18463 0.19207 Alpha virt. eigenvalues -- 0.20009 0.20330 0.20473 0.21335 0.21779 Alpha virt. eigenvalues -- 0.22039 0.23076 0.23513 0.24477 0.24635 Alpha virt. eigenvalues -- 0.26927 0.27571 0.28310 0.30627 0.31764 Alpha virt. eigenvalues -- 0.32225 0.32672 0.32740 0.38809 0.39426 Alpha virt. eigenvalues -- 0.41309 0.42782 0.45090 0.45407 0.46244 Alpha virt. eigenvalues -- 0.46987 0.48970 0.50680 0.51230 0.51786 Alpha virt. eigenvalues -- 0.51885 0.52179 0.52776 0.54137 0.54460 Alpha virt. eigenvalues -- 0.55639 0.56904 0.58702 0.60331 0.61163 Alpha virt. eigenvalues -- 0.62906 0.63363 0.64074 0.64252 0.64628 Alpha virt. eigenvalues -- 0.64789 0.68070 0.69032 0.70047 0.70712 Alpha virt. eigenvalues -- 0.72013 0.73955 0.74951 0.76619 0.77276 Alpha virt. eigenvalues -- 0.78011 0.78791 0.80454 0.81279 0.81511 Alpha virt. eigenvalues -- 0.82758 0.82933 0.84309 0.87880 0.90163 Alpha virt. eigenvalues -- 0.90427 0.95526 0.98507 1.01987 1.02512 Alpha virt. eigenvalues -- 1.05680 1.09266 1.13311 1.14448 1.17987 Alpha virt. eigenvalues -- 1.20107 1.21324 1.22892 1.25739 1.28696 Alpha virt. eigenvalues -- 1.28914 1.29193 1.31120 1.32422 1.33774 Alpha virt. eigenvalues -- 1.35771 1.35778 1.38538 1.43392 1.48970 Alpha virt. eigenvalues -- 1.50087 1.54124 1.55421 1.57871 1.58619 Alpha virt. eigenvalues -- 1.60283 1.66138 1.67409 1.70637 1.74302 Alpha virt. eigenvalues -- 1.77609 1.84100 1.90788 1.94507 1.99089 Alpha virt. eigenvalues -- 2.08997 2.09607 2.15015 2.20602 2.24023 Alpha virt. eigenvalues -- 2.24233 2.30305 2.32479 2.32542 2.34739 Alpha virt. eigenvalues -- 2.35217 2.40120 2.42351 2.42588 2.46394 Alpha virt. eigenvalues -- 2.52104 2.58852 2.59805 2.62701 2.64330 Alpha virt. eigenvalues -- 2.65467 2.66730 2.72898 2.73972 2.75347 Alpha virt. eigenvalues -- 2.76745 2.82147 2.83303 2.83442 2.83639 Alpha virt. eigenvalues -- 2.86361 2.87443 2.93027 2.95619 3.01506 Alpha virt. eigenvalues -- 3.06374 3.08191 3.10280 3.13973 3.16112 Alpha virt. eigenvalues -- 3.16211 3.23139 3.25100 3.28220 3.29140 Alpha virt. eigenvalues -- 3.29347 3.29630 3.30370 3.34518 3.39314 Alpha virt. eigenvalues -- 3.41231 3.43535 3.46120 3.46763 3.49339 Alpha virt. eigenvalues -- 3.50640 3.51640 3.54267 3.57908 3.58848 Alpha virt. eigenvalues -- 3.59294 3.61977 3.64105 3.64504 3.69622 Alpha virt. eigenvalues -- 3.74260 3.74308 3.76351 3.81089 3.83433 Alpha virt. eigenvalues -- 3.86472 3.86964 3.91731 3.92589 3.94010 Alpha virt. eigenvalues -- 3.96391 4.07454 4.07780 4.19724 4.27077 Alpha virt. eigenvalues -- 4.52825 4.56944 4.65220 4.81559 4.87474 Alpha virt. eigenvalues -- 5.28619 9.79986 23.63219 23.88374 23.99308 Alpha virt. eigenvalues -- 24.03367 24.07966 24.08462 24.13720 25.96509 Alpha virt. eigenvalues -- 25.99456 26.90422 215.79962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.947559 -1.202641 0.534834 -0.394379 0.137532 -0.394379 2 C -1.202641 12.110239 -1.981105 0.201062 -1.343090 0.201062 3 C 0.534834 -1.981105 12.325246 0.289688 0.437527 -1.346566 4 C -0.394379 0.201062 0.289688 6.410318 0.148977 0.637738 5 C 0.137532 -1.343090 0.437527 0.148977 5.708057 0.148977 6 C -0.394379 0.201062 -1.346566 0.637738 0.148977 6.410318 7 C 0.534834 -1.981105 -4.546349 -1.346566 0.437527 0.289688 8 H 0.004382 -0.069314 0.048692 -0.013967 0.026101 -0.078931 9 H 0.001333 0.021594 -0.009728 0.025268 -0.073685 0.452388 10 H 0.001261 -0.008275 0.039167 -0.092685 0.457035 -0.092685 11 H 0.001333 0.021594 -0.074592 0.452388 -0.073685 0.025268 12 H 0.004382 -0.069314 0.421496 -0.078931 0.026101 -0.013967 13 Cl 0.264556 -1.152019 0.417161 -0.010130 0.047232 -0.010130 14 H 0.488511 -0.107428 -0.095316 -0.028275 0.003146 -0.006086 15 H 0.488511 -0.107428 0.117205 -0.006086 0.003146 -0.028275 7 8 9 10 11 12 1 C 0.534834 0.004382 0.001333 0.001261 0.001333 0.004382 2 C -1.981105 -0.069314 0.021594 -0.008275 0.021594 -0.069314 3 C -4.546349 0.048692 -0.009728 0.039167 -0.074592 0.421496 4 C -1.346566 -0.013967 0.025268 -0.092685 0.452388 -0.078931 5 C 0.437527 0.026101 -0.073685 0.457035 -0.073685 0.026101 6 C 0.289688 -0.078931 0.452388 -0.092685 0.025268 -0.013967 7 C 12.325246 0.421496 -0.074592 0.039167 -0.009728 0.048692 8 H 0.421496 0.553137 -0.005473 -0.000357 0.000089 -0.000330 9 H -0.074592 -0.005473 0.558734 -0.004984 -0.000349 0.000089 10 H 0.039167 -0.000357 -0.004984 0.558931 -0.004984 -0.000357 11 H -0.009728 0.000089 -0.000349 -0.004984 0.558734 -0.005473 12 H 0.048692 -0.000330 0.000089 -0.000357 -0.005473 0.553137 13 Cl 0.417161 0.001674 0.000193 -0.000112 0.000193 0.001674 14 H 0.117205 0.000058 0.000021 -0.000004 -0.000026 0.004048 15 H -0.095316 0.004048 -0.000026 -0.000004 0.000021 0.000058 13 14 15 1 C 0.264556 0.488511 0.488511 2 C -1.152019 -0.107428 -0.107428 3 C 0.417161 -0.095316 0.117205 4 C -0.010130 -0.028275 -0.006086 5 C 0.047232 0.003146 0.003146 6 C -0.010130 -0.006086 -0.028275 7 C 0.417161 0.117205 -0.095316 8 H 0.001674 0.000058 0.004048 9 H 0.000193 0.000021 -0.000026 10 H -0.000112 -0.000004 -0.000004 11 H 0.000193 -0.000026 0.000021 12 H 0.001674 0.004048 0.000058 13 Cl 17.373038 -0.032273 -0.032273 14 H -0.032273 0.520334 -0.027490 15 H -0.032273 -0.027490 0.520334 Mulliken charges: 1 1 C -0.417631 2 C 1.466170 3 C -0.577360 4 C -0.194419 5 C -0.090897 6 C -0.194419 7 C -0.577360 8 H 0.108695 9 H 0.109218 10 H 0.108885 11 H 0.109218 12 H 0.108695 13 Cl -0.285943 14 H 0.163574 15 H 0.163574 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090483 2 C 1.466170 3 C -0.468664 4 C -0.085201 5 C 0.017988 6 C -0.085201 7 C -0.468664 13 Cl -0.285943 Electronic spatial extent (au): = 1294.0309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5002 Y= 1.7005 Z= 0.0000 Tot= 3.0237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5594 YY= -53.2142 ZZ= -49.0463 XY= 4.8977 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6195 YY= 0.7258 ZZ= 4.8937 XY= 4.8977 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.5224 YYY= 22.5694 ZZZ= 0.0000 XYY= -12.0850 XXY= -7.8387 XXZ= -0.0000 XZZ= -2.7260 YZZ= 2.0334 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.9537 YYYY= -1163.5564 ZZZZ= -293.5455 XXXY= 163.7164 XXXZ= -0.0000 YYYX= 175.0359 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -254.4476 XXZZ= -102.2485 YYZZ= -235.0534 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 54.5078 N-N= 3.887695972150D+02 E-N=-2.500168421077D+03 KE= 7.289531384307D+02 Symmetry A' KE= 6.005147116870D+02 Symmetry A" KE= 1.284384267437D+02 B after Tr= -0.000388 0.014056 0.021338 Rot= 0.999999 -0.001731 -0.000048 -0.000000 Ang= -0.20 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 Cl,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.4913795 B2=1.39738999 B3=1.39073393 B4=1.39298779 B5=1.39298779 B6=1.39738999 B7=1.08416404 B8=1.08324535 B9=1.08328684 B10=1.08324535 B11=1.08416404 B12=1.85700618 B13=1.08539304 B14=1.08539304 A1=120.44462331 A2=120.47970971 A3=120.03590444 A4=119.86072963 A5=119.10774742 A6=119.60699554 A7=119.85870296 A8=120.0693286 A9=120.10499195 A10=119.91306374 A11=111.72828204 A12=112.76172623 A13=112.76172623 D1=-179.51785629 D2=0.00750503 D3=0.13241913 D4=-0.14574672 D5=-179.67926009 D6=-179.77750299 D7=179.84777669 D8=-179.63700772 D9=-179.81696646 D10=-90.31816491 D11=26.82616348 D12=152.53750669 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H7Cl1\ESSELMAN\15-Feb -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Acetonitril e)\\C7H7Cl benzyl chloride (acetonitrile)\\0,1\C,0.000689137,-0.024976 4586,-0.0126402758\C,0.0007961774,-0.028855918,1.4787341708\C,1.205271 5081,-0.0041582545,2.1867793578\C,1.2064664433,-0.0178397429,3.5774454 719\C,0.0015608695,-0.0565706998,4.2753834804\C,-1.2036471996,-0.08433 83031,3.5774454726\C,-1.2032084935,-0.0706117402,2.1867793584\H,-2.142 293756,-0.0952770303,1.6455565295\H,-2.1427641798,-0.1204234617,4.1161 268736\H,0.0019240676,-0.0697341102,5.3585902846\H,2.1461444028,-0.002 0862013,4.1161268724\H,2.1442880953,0.0229960322,1.6455565283\Cl,-0.04 69390247,1.701215526,-0.695622518\H,0.9035438361,-0.4557723759,-0.4337 653464\H,-0.877037447,-0.5049012176,-0.4337653459\\Version=ES64L-G16Re vC.01\State=1-A'\HF=-731.2749968\RMSD=2.577e-09\RMSF=1.261e-04\Dipole= 0.0273106,-0.9898222,0.6593104\Quadrupole=3.6323387,-4.2432546,0.61091 59,0.2174647,-0.0991283,3.592715\PG=CS [SG(C3H1Cl1),X(C4H6)]\\@ The archive entry for this job was punched. CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 11 minutes 43.2 seconds. Elapsed time: 0 days 0 hours 11 minutes 45.6 seconds. File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 15 17:25:46 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=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-1704971/225149/Gau-2191095.chk" ------------------------------------- C7H7Cl benzyl chloride (acetonitrile) ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.000689137,-0.0249764586,-0.0126402758 C,0,0.0007961774,-0.028855918,1.4787341708 C,0,1.2052715081,-0.0041582545,2.1867793578 C,0,1.2064664433,-0.0178397429,3.5774454719 C,0,0.0015608695,-0.0565706998,4.2753834804 C,0,-1.2036471996,-0.0843383031,3.5774454726 C,0,-1.2032084935,-0.0706117402,2.1867793584 H,0,-2.142293756,-0.0952770303,1.6455565295 H,0,-2.1427641798,-0.1204234617,4.1161268736 H,0,0.0019240676,-0.0697341102,5.3585902846 H,0,2.1461444028,-0.0020862013,4.1161268724 H,0,2.1442880953,0.0229960322,1.6455565283 Cl,0,-0.0469390247,1.701215526,-0.695622518 H,0,0.9035438361,-0.4557723759,-0.4337653464 H,0,-0.877037447,-0.5049012176,-0.4337653459 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4914 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.857 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0854 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3974 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3974 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0842 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.393 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0832 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.393 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3907 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0832 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.7283 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 112.7617 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 112.7617 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 104.3343 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 104.3343 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 110.2817 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4446 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4446 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.1077 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.4797 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.607 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.9131 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0359 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.8587 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.105 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8607 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.0693 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.0693 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0359 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.105 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.8587 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.4797 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.607 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.9131 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -90.3182 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 90.3182 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 26.8262 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) -152.5375 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 152.5375 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,7) -26.8262 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.5179 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) 0.3072 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.1457 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,12) 179.6793 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 179.5179 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -0.3072 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.1457 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -179.6793 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0075 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 179.7775 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) -179.817 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) -0.047 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.1324 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 179.8478 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -179.637 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,10) 0.0783 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.1324 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 179.637 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -179.8478 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -0.0783 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) -0.0075 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 179.817 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,2) -179.7775 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,8) 0.047 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 0.000689 -0.024976 -0.012640 2 6 0 0.000796 -0.028856 1.478734 3 6 0 1.205272 -0.004158 2.186779 4 6 0 1.206466 -0.017840 3.577445 5 6 0 0.001561 -0.056571 4.275383 6 6 0 -1.203647 -0.084338 3.577445 7 6 0 -1.203208 -0.070612 2.186779 8 1 0 -2.142294 -0.095277 1.645557 9 1 0 -2.142764 -0.120423 4.116127 10 1 0 0.001924 -0.069734 5.358590 11 1 0 2.146144 -0.002086 4.116127 12 1 0 2.144288 0.022996 1.645557 13 17 0 -0.046939 1.701216 -0.695623 14 1 0 0.903544 -0.455772 -0.433765 15 1 0 -0.877037 -0.504901 -0.433765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491379 0.000000 3 C 2.507768 1.397390 0.000000 4 C 3.787171 2.420403 1.390734 0.000000 5 C 4.288140 2.796787 2.411210 1.392988 0.000000 6 C 3.787171 2.420403 2.782673 2.411031 1.392988 7 C 2.507768 1.397390 2.409397 2.782673 2.411210 8 H 2.710523 2.150599 3.392259 3.866832 3.393170 9 H 4.652980 3.399864 3.865908 3.393825 2.151179 10 H 5.371417 3.880072 3.393041 2.150835 1.083287 11 H 4.652980 3.399864 2.146539 1.083245 2.151179 12 H 2.710523 2.150599 1.084164 2.147876 3.393170 13 Cl 1.857006 2.779074 3.575552 4.773394 5.272861 14 H 1.085393 2.157514 2.676238 4.046401 4.811343 15 H 1.085393 2.157514 3.384377 4.546210 4.811343 6 7 8 9 10 6 C 0.000000 7 C 1.390734 0.000000 8 H 2.147876 1.084164 0.000000 9 H 1.083245 2.146539 2.470698 0.000000 10 H 2.150835 3.393041 4.287767 2.479107 0.000000 11 H 3.393825 3.865908 4.950061 4.290541 2.479107 12 H 3.866832 3.392259 4.288213 4.950061 4.287767 13 Cl 4.773394 3.575552 3.619256 5.555518 6.308101 14 H 4.546210 3.384377 3.705491 5.485797 5.874804 15 H 4.046401 2.676238 2.468247 4.738292 5.874804 11 12 13 14 15 11 H 0.000000 12 H 2.470698 0.000000 13 Cl 5.555518 3.619256 0.000000 14 H 4.738292 2.468247 2.371620 0.000000 15 H 5.485797 3.705491 2.371620 1.781259 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434847 -1.641894 0.000000 2 6 0 -0.424027 -0.150554 -0.000000 3 6 0 -0.425579 0.557541 1.204698 4 6 0 -0.425579 1.948275 1.205515 5 6 0 -0.424183 2.646233 -0.000000 6 6 0 -0.425579 1.948275 -1.205515 7 6 0 -0.425579 0.557541 -1.204698 8 1 0 -0.429669 0.016332 -2.144107 9 1 0 -0.430438 2.487030 -2.145270 10 1 0 -0.426673 3.729517 -0.000000 11 1 0 -0.430438 2.487030 2.145270 12 1 0 -0.429669 0.016332 2.144107 13 17 0 1.285185 -2.341866 0.000000 14 1 0 -0.894510 -2.058508 0.890629 15 1 0 -0.894510 -2.058508 -0.890629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1773152 0.9774919 0.8777955 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 388.7695972150 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. 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 -0.434847 -1.641894 0.000000 2 C 2 1.9255 1.100 -0.424027 -0.150554 -0.000000 3 C 3 1.9255 1.100 -0.425579 0.557541 1.204698 4 C 4 1.9255 1.100 -0.425579 1.948275 1.205515 5 C 5 1.9255 1.100 -0.424183 2.646233 -0.000000 6 C 6 1.9255 1.100 -0.425579 1.948275 -1.205515 7 C 7 1.9255 1.100 -0.425579 0.557541 -1.204698 8 H 8 1.4430 1.100 -0.429669 0.016332 -2.144107 9 H 9 1.4430 1.100 -0.430438 2.487030 -2.145270 10 H 10 1.4430 1.100 -0.426673 3.729517 -0.000000 11 H 11 1.4430 1.100 -0.430438 2.487030 2.145270 12 H 12 1.4430 1.100 -0.429669 0.016332 2.144107 13 Cl 13 1.9735 1.100 1.285185 -2.341866 0.000000 14 H 14 1.4430 1.100 -0.894510 -2.058508 0.890629 15 H 15 1.4430 1.100 -0.894510 -2.058508 -0.890629 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 2.86D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225149/Gau-2191095.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') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5378763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 940. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 804 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 940. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 630 50. Error on total polarization charges = 0.01705 SCF Done: E(RB3LYP) = -731.274996838 A.U. after 1 cycles NFock= 1 Conv=0.63D-09 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 266 NBasis= 266 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 266 NOA= 33 NOB= 33 NVA= 233 NVB= 233 **** Warning!!: The largest alpha MO coefficient is 0.18178935D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111111111 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. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 2.33D-14 3.03D-09 XBig12= 1.37D+02 7.62D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.33D-14 3.03D-09 XBig12= 2.86D+01 1.22D+00. 33 vectors produced by pass 2 Test12= 2.33D-14 3.03D-09 XBig12= 5.82D-01 1.36D-01. 33 vectors produced by pass 3 Test12= 2.33D-14 3.03D-09 XBig12= 3.68D-03 7.88D-03. 33 vectors produced by pass 4 Test12= 2.33D-14 3.03D-09 XBig12= 1.23D-05 4.96D-04. 33 vectors produced by pass 5 Test12= 2.33D-14 3.03D-09 XBig12= 2.97D-08 2.02D-05. 16 vectors produced by pass 6 Test12= 2.33D-14 3.03D-09 XBig12= 5.21D-11 7.86D-07. 3 vectors produced by pass 7 Test12= 2.33D-14 3.03D-09 XBig12= 9.53D-14 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 217 with 33 vectors. Isotropic polarizability for W= 0.000000 129.97 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') Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (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 -- -101.54426 -10.23817 -10.19639 -10.18504 -10.18501 Alpha occ. eigenvalues -- -10.18389 -10.18309 -10.18289 -9.45831 -7.22249 Alpha occ. eigenvalues -- -7.21333 -7.21326 -0.88095 -0.84631 -0.77197 Alpha occ. eigenvalues -- -0.76020 -0.68328 -0.62076 -0.59716 -0.52707 Alpha occ. eigenvalues -- -0.48716 -0.47217 -0.43776 -0.43577 -0.42650 Alpha occ. eigenvalues -- -0.42500 -0.37468 -0.36563 -0.35577 -0.31073 Alpha occ. eigenvalues -- -0.30793 -0.26866 -0.26447 Alpha virt. eigenvalues -- -0.04704 -0.02558 -0.00006 0.01009 0.01991 Alpha virt. eigenvalues -- 0.02484 0.04309 0.04863 0.04863 0.05300 Alpha virt. eigenvalues -- 0.06999 0.07260 0.07409 0.07956 0.09192 Alpha virt. eigenvalues -- 0.10123 0.10736 0.10853 0.12701 0.13021 Alpha virt. eigenvalues -- 0.13746 0.13871 0.14732 0.15361 0.15706 Alpha virt. eigenvalues -- 0.16528 0.16906 0.17321 0.18463 0.19207 Alpha virt. eigenvalues -- 0.20009 0.20330 0.20473 0.21335 0.21779 Alpha virt. eigenvalues -- 0.22039 0.23076 0.23513 0.24477 0.24635 Alpha virt. eigenvalues -- 0.26927 0.27571 0.28310 0.30627 0.31764 Alpha virt. eigenvalues -- 0.32225 0.32672 0.32740 0.38809 0.39426 Alpha virt. eigenvalues -- 0.41309 0.42782 0.45090 0.45407 0.46244 Alpha virt. eigenvalues -- 0.46987 0.48970 0.50680 0.51230 0.51786 Alpha virt. eigenvalues -- 0.51885 0.52179 0.52776 0.54137 0.54460 Alpha virt. eigenvalues -- 0.55639 0.56904 0.58702 0.60331 0.61163 Alpha virt. eigenvalues -- 0.62906 0.63363 0.64074 0.64252 0.64628 Alpha virt. eigenvalues -- 0.64789 0.68070 0.69032 0.70047 0.70712 Alpha virt. eigenvalues -- 0.72013 0.73955 0.74951 0.76619 0.77276 Alpha virt. eigenvalues -- 0.78011 0.78791 0.80454 0.81279 0.81511 Alpha virt. eigenvalues -- 0.82758 0.82933 0.84309 0.87880 0.90163 Alpha virt. eigenvalues -- 0.90427 0.95526 0.98507 1.01987 1.02512 Alpha virt. eigenvalues -- 1.05680 1.09266 1.13311 1.14448 1.17987 Alpha virt. eigenvalues -- 1.20107 1.21324 1.22892 1.25739 1.28696 Alpha virt. eigenvalues -- 1.28914 1.29193 1.31120 1.32422 1.33774 Alpha virt. eigenvalues -- 1.35771 1.35778 1.38538 1.43392 1.48970 Alpha virt. eigenvalues -- 1.50087 1.54124 1.55421 1.57871 1.58619 Alpha virt. eigenvalues -- 1.60283 1.66138 1.67409 1.70637 1.74302 Alpha virt. eigenvalues -- 1.77609 1.84100 1.90788 1.94507 1.99089 Alpha virt. eigenvalues -- 2.08997 2.09607 2.15015 2.20602 2.24023 Alpha virt. eigenvalues -- 2.24233 2.30305 2.32479 2.32542 2.34739 Alpha virt. eigenvalues -- 2.35217 2.40120 2.42351 2.42588 2.46394 Alpha virt. eigenvalues -- 2.52104 2.58852 2.59805 2.62701 2.64330 Alpha virt. eigenvalues -- 2.65467 2.66730 2.72898 2.73972 2.75347 Alpha virt. eigenvalues -- 2.76745 2.82147 2.83303 2.83442 2.83639 Alpha virt. eigenvalues -- 2.86361 2.87443 2.93027 2.95619 3.01506 Alpha virt. eigenvalues -- 3.06374 3.08191 3.10280 3.13973 3.16112 Alpha virt. eigenvalues -- 3.16211 3.23139 3.25100 3.28220 3.29140 Alpha virt. eigenvalues -- 3.29347 3.29630 3.30370 3.34518 3.39314 Alpha virt. eigenvalues -- 3.41231 3.43535 3.46120 3.46763 3.49339 Alpha virt. eigenvalues -- 3.50640 3.51640 3.54267 3.57908 3.58848 Alpha virt. eigenvalues -- 3.59294 3.61977 3.64105 3.64504 3.69622 Alpha virt. eigenvalues -- 3.74260 3.74308 3.76351 3.81089 3.83433 Alpha virt. eigenvalues -- 3.86472 3.86964 3.91731 3.92589 3.94010 Alpha virt. eigenvalues -- 3.96391 4.07454 4.07780 4.19724 4.27077 Alpha virt. eigenvalues -- 4.52825 4.56944 4.65220 4.81559 4.87474 Alpha virt. eigenvalues -- 5.28619 9.79986 23.63219 23.88374 23.99308 Alpha virt. eigenvalues -- 24.03367 24.07966 24.08462 24.13720 25.96509 Alpha virt. eigenvalues -- 25.99456 26.90422 215.79962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.947559 -1.202641 0.534834 -0.394379 0.137532 -0.394379 2 C -1.202641 12.110239 -1.981105 0.201062 -1.343090 0.201062 3 C 0.534834 -1.981105 12.325246 0.289688 0.437527 -1.346566 4 C -0.394379 0.201062 0.289688 6.410318 0.148977 0.637738 5 C 0.137532 -1.343090 0.437527 0.148977 5.708057 0.148977 6 C -0.394379 0.201062 -1.346566 0.637738 0.148977 6.410318 7 C 0.534834 -1.981105 -4.546349 -1.346566 0.437527 0.289688 8 H 0.004382 -0.069314 0.048692 -0.013967 0.026101 -0.078931 9 H 0.001333 0.021594 -0.009728 0.025268 -0.073685 0.452388 10 H 0.001261 -0.008275 0.039167 -0.092685 0.457035 -0.092685 11 H 0.001333 0.021594 -0.074592 0.452388 -0.073685 0.025268 12 H 0.004382 -0.069314 0.421496 -0.078931 0.026101 -0.013967 13 Cl 0.264556 -1.152019 0.417161 -0.010130 0.047232 -0.010130 14 H 0.488511 -0.107428 -0.095316 -0.028275 0.003146 -0.006086 15 H 0.488511 -0.107428 0.117205 -0.006086 0.003146 -0.028275 7 8 9 10 11 12 1 C 0.534834 0.004382 0.001333 0.001261 0.001333 0.004382 2 C -1.981105 -0.069314 0.021594 -0.008275 0.021594 -0.069314 3 C -4.546349 0.048692 -0.009728 0.039167 -0.074592 0.421496 4 C -1.346566 -0.013967 0.025268 -0.092685 0.452388 -0.078931 5 C 0.437527 0.026101 -0.073685 0.457035 -0.073685 0.026101 6 C 0.289688 -0.078931 0.452388 -0.092685 0.025268 -0.013967 7 C 12.325246 0.421496 -0.074592 0.039167 -0.009728 0.048692 8 H 0.421496 0.553137 -0.005473 -0.000357 0.000089 -0.000330 9 H -0.074592 -0.005473 0.558734 -0.004984 -0.000349 0.000089 10 H 0.039167 -0.000357 -0.004984 0.558931 -0.004984 -0.000357 11 H -0.009728 0.000089 -0.000349 -0.004984 0.558734 -0.005473 12 H 0.048692 -0.000330 0.000089 -0.000357 -0.005473 0.553137 13 Cl 0.417161 0.001674 0.000193 -0.000112 0.000193 0.001674 14 H 0.117205 0.000058 0.000021 -0.000004 -0.000026 0.004048 15 H -0.095316 0.004048 -0.000026 -0.000004 0.000021 0.000058 13 14 15 1 C 0.264556 0.488511 0.488511 2 C -1.152019 -0.107428 -0.107428 3 C 0.417161 -0.095316 0.117205 4 C -0.010130 -0.028275 -0.006086 5 C 0.047232 0.003146 0.003146 6 C -0.010130 -0.006086 -0.028275 7 C 0.417161 0.117205 -0.095316 8 H 0.001674 0.000058 0.004048 9 H 0.000193 0.000021 -0.000026 10 H -0.000112 -0.000004 -0.000004 11 H 0.000193 -0.000026 0.000021 12 H 0.001674 0.004048 0.000058 13 Cl 17.373038 -0.032273 -0.032273 14 H -0.032273 0.520334 -0.027490 15 H -0.032273 -0.027490 0.520334 Mulliken charges: 1 1 C -0.417631 2 C 1.466170 3 C -0.577360 4 C -0.194419 5 C -0.090897 6 C -0.194419 7 C -0.577360 8 H 0.108695 9 H 0.109218 10 H 0.108885 11 H 0.109218 12 H 0.108695 13 Cl -0.285943 14 H 0.163574 15 H 0.163574 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090483 2 C 1.466170 3 C -0.468664 4 C -0.085201 5 C 0.017988 6 C -0.085201 7 C -0.468664 13 Cl -0.285943 APT charges: 1 1 C 0.715805 2 C -0.104005 3 C -0.035751 4 C -0.059676 5 C -0.025913 6 C -0.059676 7 C -0.035751 8 H 0.048424 9 H 0.044291 10 H 0.045517 11 H 0.044291 12 H 0.048424 13 Cl -0.579075 14 H -0.023452 15 H -0.023452 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.668902 2 C -0.104005 3 C 0.012673 4 C -0.015385 5 C 0.019603 6 C -0.015385 7 C 0.012673 13 Cl -0.579075 Electronic spatial extent (au): = 1294.0309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5002 Y= 1.7005 Z= 0.0000 Tot= 3.0237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5594 YY= -53.2142 ZZ= -49.0463 XY= 4.8977 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6195 YY= 0.7258 ZZ= 4.8937 XY= 4.8977 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.5224 YYY= 22.5694 ZZZ= -0.0000 XYY= -12.0850 XXY= -7.8387 XXZ= 0.0000 XZZ= -2.7260 YZZ= 2.0334 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.9537 YYYY= -1163.5564 ZZZZ= -293.5455 XXXY= 163.7164 XXXZ= -0.0000 YYYX= 175.0359 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -254.4476 XXZZ= -102.2485 YYZZ= -235.0534 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 54.5078 N-N= 3.887695972150D+02 E-N=-2.500168420410D+03 KE= 7.289531383226D+02 Symmetry A' KE= 6.005147116625D+02 Symmetry A" KE= 1.284384266600D+02 Exact polarizability: 94.726 -14.781 163.171 0.000 -0.000 132.000 Approx polarizability: 110.305 -12.565 181.825 0.000 0.000 159.935 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 --- -12.2004 -7.4597 -0.0020 0.0030 0.0032 7.8343 Low frequencies --- 54.9061 108.8748 268.3850 Diagonal vibrational polarizability: 15.4961130 17.3354881 21.8137441 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 -- 54.7941 108.8744 268.3850 Red. masses -- 4.1930 6.9456 5.7460 Frc consts -- 0.0074 0.0485 0.2439 IR Inten -- 2.3193 2.8855 7.0878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.22 -0.12 -0.09 -0.00 -0.10 -0.01 0.00 2 6 0.00 0.00 -0.13 -0.24 -0.10 -0.00 0.13 -0.04 -0.00 3 6 0.15 -0.08 -0.08 -0.15 -0.11 0.00 0.26 -0.08 0.01 4 6 0.15 -0.08 0.01 0.12 -0.11 0.00 0.05 -0.09 0.01 5 6 -0.00 0.00 0.06 0.29 -0.11 0.00 -0.22 -0.10 0.00 6 6 -0.15 0.08 0.01 0.12 -0.11 -0.00 0.05 -0.09 -0.01 7 6 -0.15 0.08 -0.08 -0.15 -0.11 -0.00 0.26 -0.08 -0.01 8 1 -0.26 0.14 -0.12 -0.22 -0.11 0.00 0.38 -0.10 0.00 9 1 -0.28 0.14 0.05 0.23 -0.10 -0.00 0.02 -0.08 -0.00 10 1 -0.00 0.00 0.13 0.55 -0.11 0.00 -0.55 -0.10 0.00 11 1 0.28 -0.14 0.05 0.23 -0.10 0.00 0.02 -0.08 0.00 12 1 0.26 -0.14 -0.12 -0.22 -0.11 -0.00 0.38 -0.10 -0.00 13 17 -0.00 -0.00 0.17 0.03 0.27 0.00 -0.15 0.18 0.00 14 1 -0.21 -0.06 -0.36 -0.04 -0.16 0.00 -0.15 0.04 0.00 15 1 0.21 0.06 -0.36 -0.04 -0.16 -0.00 -0.15 0.04 -0.00 4 5 6 A" A" A' Frequencies -- 335.3912 414.6040 475.5109 Red. masses -- 2.2293 2.8268 3.9418 Frc consts -- 0.1477 0.2863 0.5251 IR Inten -- 2.0090 0.0002 3.6681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.00 -0.00 -0.00 0.17 0.11 0.00 2 6 -0.00 0.00 -0.14 -0.00 -0.00 -0.00 0.30 0.06 -0.00 3 6 -0.00 -0.06 -0.12 0.20 -0.00 -0.00 -0.04 -0.04 0.04 4 6 -0.00 -0.08 0.01 -0.20 -0.00 -0.00 -0.13 -0.06 0.03 5 6 0.00 0.00 0.06 0.00 0.00 -0.00 0.20 -0.11 0.00 6 6 0.00 0.08 0.01 0.20 0.00 -0.00 -0.13 -0.06 -0.03 7 6 0.00 0.06 -0.12 -0.20 0.00 -0.00 -0.04 -0.04 -0.04 8 1 0.00 0.14 -0.17 -0.47 0.00 0.00 -0.29 -0.10 0.00 9 1 0.00 0.16 0.06 0.45 0.00 -0.00 -0.40 -0.01 -0.01 10 1 0.00 -0.00 0.13 -0.00 0.00 0.00 0.37 -0.11 0.00 11 1 -0.00 -0.16 0.06 -0.45 -0.00 -0.00 -0.40 -0.01 0.01 12 1 -0.00 -0.14 -0.17 0.47 -0.00 0.00 -0.29 -0.10 -0.00 13 17 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.09 0.04 -0.00 14 1 0.24 0.30 0.46 0.01 -0.01 -0.01 0.06 0.21 -0.01 15 1 -0.24 -0.30 0.46 -0.01 0.01 -0.01 0.06 0.21 0.01 7 8 9 A' A' A" Frequencies -- 560.6358 633.4344 635.7017 Red. masses -- 5.8325 4.4203 6.3378 Frc consts -- 1.0801 1.0450 1.5090 IR Inten -- 50.1716 168.0299 0.1431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.38 -0.00 0.45 -0.04 -0.00 -0.00 0.00 -0.04 2 6 -0.14 0.24 0.00 -0.10 0.01 -0.00 0.00 -0.00 -0.14 3 6 -0.03 -0.02 0.15 -0.09 -0.00 -0.00 0.00 0.24 -0.20 4 6 0.07 -0.08 0.14 0.08 -0.00 0.00 -0.00 0.26 0.24 5 6 -0.09 -0.29 -0.00 -0.13 -0.01 0.00 0.00 0.00 0.14 6 6 0.07 -0.08 -0.14 0.08 -0.00 -0.00 0.00 -0.26 0.24 7 6 -0.03 -0.02 -0.15 -0.09 -0.00 0.00 -0.00 -0.24 -0.20 8 1 0.09 -0.22 -0.03 0.19 -0.01 0.00 -0.01 -0.10 -0.28 9 1 0.25 0.10 -0.04 0.47 0.00 -0.00 -0.00 -0.12 0.32 10 1 -0.13 -0.29 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.29 11 1 0.25 0.10 0.04 0.47 0.00 0.00 0.00 0.12 0.32 12 1 0.09 -0.22 0.03 0.19 -0.01 -0.00 0.01 0.10 -0.28 13 17 0.07 -0.05 0.00 -0.12 0.02 -0.00 0.00 -0.00 -0.00 14 1 0.00 0.33 0.01 0.32 -0.01 -0.05 -0.06 -0.02 -0.09 15 1 0.00 0.33 -0.01 0.32 -0.01 0.05 0.06 0.02 -0.09 10 11 12 A' A' A' Frequencies -- 709.8390 782.8283 823.7220 Red. masses -- 1.6157 2.1725 4.2398 Frc consts -- 0.4797 0.7844 1.6949 IR Inten -- 78.9840 15.9729 15.4163 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.09 0.06 0.00 0.05 0.29 0.00 2 6 -0.08 0.01 -0.00 0.21 -0.02 -0.00 -0.15 -0.01 0.00 3 6 0.06 0.00 0.01 -0.09 -0.02 -0.05 0.03 -0.07 -0.16 4 6 -0.13 0.00 0.01 0.01 -0.03 -0.06 -0.00 -0.12 -0.19 5 6 0.06 -0.01 0.00 -0.13 0.05 -0.00 0.07 0.13 0.00 6 6 -0.13 0.00 -0.01 0.01 -0.03 0.06 -0.00 -0.12 0.19 7 6 0.06 0.00 -0.01 -0.09 -0.02 0.05 0.03 -0.07 0.16 8 1 0.50 -0.00 -0.01 0.00 0.01 0.04 0.10 -0.01 0.13 9 1 0.20 0.01 -0.00 0.55 -0.10 0.02 -0.25 -0.35 0.07 10 1 0.60 -0.01 0.00 0.47 0.05 -0.00 -0.28 0.13 0.00 11 1 0.20 0.01 0.00 0.55 -0.10 -0.02 -0.25 -0.35 -0.07 12 1 0.50 -0.00 0.01 0.00 0.01 -0.04 0.10 -0.01 -0.13 13 17 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.01 -0.00 14 1 0.00 -0.01 -0.00 -0.10 0.12 0.02 0.07 0.29 0.00 15 1 0.00 -0.01 0.00 -0.10 0.12 -0.02 0.07 0.29 -0.00 13 14 15 A" A" A' Frequencies -- 855.7962 911.3090 941.0862 Red. masses -- 1.2491 1.5441 1.4558 Frc consts -- 0.5390 0.7555 0.7596 IR Inten -- 0.0233 0.0053 2.0406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 -0.00 0.19 -0.03 -0.02 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.08 -0.01 0.00 3 6 0.08 0.00 0.00 0.00 0.00 -0.06 -0.11 0.00 0.00 4 6 0.07 0.00 0.00 0.00 -0.03 -0.02 0.01 0.01 0.01 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.09 -0.00 -0.00 6 6 -0.07 -0.00 0.00 -0.00 0.03 -0.02 0.01 0.01 -0.01 7 6 -0.08 -0.00 0.00 -0.00 -0.00 -0.06 -0.11 0.00 -0.00 8 1 0.51 -0.00 0.00 0.02 0.01 -0.07 0.56 -0.00 -0.00 9 1 0.48 -0.00 -0.00 0.03 0.09 0.01 -0.05 0.01 -0.00 10 1 0.00 -0.00 -0.00 -0.00 -0.00 0.10 -0.56 -0.00 -0.00 11 1 -0.48 0.00 -0.00 -0.03 -0.09 0.01 -0.05 0.01 0.00 12 1 -0.51 0.00 0.00 -0.02 -0.01 -0.07 0.56 -0.00 0.00 13 17 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 0.00 14 1 0.02 0.01 0.01 -0.52 -0.36 -0.24 -0.05 0.02 0.00 15 1 -0.02 -0.01 0.01 0.52 0.36 -0.24 -0.05 0.02 -0.00 16 17 18 A" A' A' Frequencies -- 987.9015 1009.8264 1018.9913 Red. masses -- 1.3844 1.3151 6.1808 Frc consts -- 0.7961 0.7902 3.7813 IR Inten -- 0.0054 0.0401 0.3159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 3 6 -0.09 -0.00 0.00 -0.04 -0.00 -0.00 -0.00 -0.21 0.32 4 6 0.09 0.00 0.00 0.09 0.00 0.00 0.00 -0.02 -0.01 5 6 0.00 0.00 -0.00 -0.10 0.00 -0.00 -0.00 0.42 0.00 6 6 -0.09 -0.00 0.00 0.09 0.00 -0.00 0.00 -0.02 0.01 7 6 0.09 0.00 0.00 -0.04 -0.00 0.00 -0.00 -0.21 -0.32 8 1 -0.47 0.00 0.00 0.25 -0.00 0.00 0.00 -0.23 -0.33 9 1 0.51 -0.00 -0.00 -0.50 0.00 0.00 0.00 -0.08 -0.05 10 1 -0.00 0.00 -0.00 0.59 0.00 -0.00 0.00 0.44 0.00 11 1 -0.51 0.00 -0.00 -0.50 0.00 -0.00 0.00 -0.08 0.05 12 1 0.47 -0.00 0.00 0.25 -0.00 -0.00 0.00 -0.23 0.33 13 17 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 0.01 0.00 -0.01 0.00 -0.00 0.03 0.01 -0.00 15 1 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 19 20 21 A' A" A" Frequencies -- 1047.1620 1099.3393 1162.4698 Red. masses -- 2.2431 1.5546 1.1088 Frc consts -- 1.4492 1.1070 0.8828 IR Inten -- 5.5138 11.8529 0.0177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 -0.00 -0.00 -0.04 -0.00 -0.00 -0.01 2 6 -0.01 -0.02 0.00 0.00 -0.00 0.06 -0.00 0.00 -0.05 3 6 0.00 -0.03 -0.10 -0.00 0.10 -0.05 0.00 0.04 0.03 4 6 -0.00 0.03 0.19 0.00 -0.06 -0.06 -0.00 -0.03 0.00 5 6 0.00 0.11 0.00 -0.00 0.00 0.09 -0.00 0.00 -0.01 6 6 -0.00 0.03 -0.19 -0.00 0.06 -0.06 0.00 0.03 0.00 7 6 0.00 -0.03 0.10 0.00 -0.10 -0.05 -0.00 -0.04 0.03 8 1 -0.01 -0.33 0.27 -0.00 -0.42 0.13 -0.00 -0.22 0.13 9 1 -0.00 -0.31 -0.40 0.00 0.26 0.05 0.00 0.08 0.03 10 1 0.00 0.12 0.00 -0.00 0.00 0.53 0.00 -0.00 0.04 11 1 -0.00 -0.31 0.40 -0.00 -0.26 0.05 -0.00 -0.08 0.03 12 1 -0.01 -0.33 -0.27 0.00 0.42 0.13 0.00 0.22 0.13 13 17 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 14 1 -0.01 0.04 0.00 0.23 -0.13 0.02 -0.41 0.50 0.02 15 1 -0.01 0.04 -0.00 -0.23 0.13 0.02 0.41 -0.50 0.02 22 23 24 A" A' A' Frequencies -- 1179.5926 1200.2969 1232.4386 Red. masses -- 1.1153 1.1409 2.8662 Frc consts -- 0.9143 0.9684 2.5650 IR Inten -- 0.0693 0.3925 18.2807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.13 0.00 2 6 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.03 0.35 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.05 0.03 -0.00 0.05 0.01 4 6 -0.00 0.04 -0.03 0.00 -0.04 0.03 -0.00 -0.08 -0.07 5 6 -0.00 -0.00 0.07 0.00 -0.01 0.00 0.00 0.02 0.00 6 6 0.00 -0.04 -0.03 0.00 -0.04 -0.03 -0.00 -0.08 0.07 7 6 -0.00 0.00 -0.00 -0.00 0.05 -0.03 -0.00 0.05 -0.01 8 1 0.00 0.11 -0.06 0.00 0.44 -0.25 0.01 -0.31 0.22 9 1 -0.00 -0.42 -0.24 -0.00 -0.42 -0.24 0.00 -0.32 -0.06 10 1 0.00 -0.00 0.68 -0.00 -0.01 0.00 -0.00 0.02 0.00 11 1 0.00 0.42 -0.24 -0.00 -0.42 0.24 0.00 -0.32 0.06 12 1 -0.00 -0.11 -0.06 0.00 0.44 0.25 0.01 -0.31 -0.22 13 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 -0.07 0.09 0.00 0.03 -0.01 0.01 0.12 -0.39 -0.03 15 1 0.07 -0.09 0.00 0.03 -0.01 -0.01 0.12 -0.39 0.03 25 26 27 A' A" A" Frequencies -- 1276.3484 1330.1491 1367.1376 Red. masses -- 1.2285 4.9612 1.3049 Frc consts -- 1.1791 5.1717 1.4369 IR Inten -- 79.3618 1.3103 0.4827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 -0.00 0.00 -0.00 -0.05 -0.00 0.00 -0.03 2 6 0.03 -0.05 0.00 -0.00 0.00 0.28 -0.00 -0.00 0.10 3 6 -0.00 -0.01 -0.01 0.00 -0.20 -0.11 0.00 0.07 0.02 4 6 -0.00 0.01 0.01 -0.00 0.21 -0.13 -0.00 0.01 -0.02 5 6 0.00 -0.00 0.00 -0.00 0.00 0.24 -0.00 -0.00 -0.07 6 6 -0.00 0.01 -0.01 0.00 -0.21 -0.13 0.00 -0.01 -0.02 7 6 -0.00 -0.01 0.01 -0.00 0.20 -0.11 -0.00 -0.07 0.02 8 1 0.02 0.03 -0.01 0.00 -0.13 0.08 -0.00 0.46 -0.29 9 1 0.00 0.06 0.01 0.00 0.29 0.16 0.00 0.31 0.16 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.30 0.00 0.00 0.31 11 1 0.00 0.06 -0.01 -0.00 -0.29 0.16 -0.00 -0.31 0.16 12 1 0.02 0.03 0.01 -0.00 0.13 0.08 0.00 -0.46 -0.29 13 17 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.56 -0.41 0.07 -0.14 0.35 0.05 -0.05 0.15 0.02 15 1 0.56 -0.41 -0.07 0.14 -0.35 0.05 0.05 -0.15 0.02 28 29 30 A' A" A' Frequencies -- 1485.8417 1487.6019 1529.9302 Red. masses -- 1.1226 2.1595 2.1843 Frc consts -- 1.4602 2.8156 3.0123 IR Inten -- 4.1699 9.8749 5.5228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.00 -0.00 -0.00 0.04 -0.00 -0.03 0.00 2 6 -0.01 0.02 0.00 -0.00 0.00 -0.16 0.00 0.14 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.09 0.06 0.00 -0.06 -0.10 4 6 -0.00 -0.00 -0.00 0.00 0.14 0.01 -0.00 -0.12 0.11 5 6 -0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.10 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.14 0.01 -0.00 -0.12 -0.11 7 6 0.00 0.00 -0.00 0.00 0.09 0.06 0.00 -0.06 0.10 8 1 -0.00 -0.03 0.01 0.00 -0.13 0.20 -0.00 0.41 -0.16 9 1 -0.00 -0.01 0.00 0.00 0.30 0.28 0.00 0.44 0.21 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.64 -0.00 0.13 0.00 11 1 -0.00 -0.01 -0.00 -0.00 -0.30 0.28 0.00 0.44 -0.21 12 1 -0.00 -0.03 -0.01 -0.00 0.13 0.20 -0.00 0.41 0.16 13 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.34 0.44 0.43 0.03 -0.15 -0.02 0.00 -0.03 0.01 15 1 0.34 0.44 -0.43 -0.03 0.15 -0.02 0.00 -0.03 -0.01 31 32 33 A" A' A' Frequencies -- 1619.0073 1637.7627 3109.1402 Red. masses -- 5.3101 5.3737 1.0572 Frc consts -- 8.2007 8.4923 6.0211 IR Inten -- 0.5212 0.6589 14.7187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.03 0.01 0.03 -0.00 0.05 0.05 0.00 2 6 0.00 0.00 -0.30 0.00 -0.22 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.10 0.19 -0.00 0.29 0.09 -0.00 -0.00 0.00 4 6 0.00 0.06 -0.20 0.00 -0.26 0.06 -0.00 0.00 0.00 5 6 0.00 -0.00 0.35 -0.00 0.13 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.06 -0.20 0.00 -0.26 -0.06 -0.00 0.00 -0.00 7 6 0.00 -0.10 0.19 -0.00 0.29 -0.09 -0.00 -0.00 -0.00 8 1 -0.00 0.31 -0.04 0.00 -0.33 0.28 0.00 0.01 0.01 9 1 -0.00 0.24 -0.04 0.00 0.23 0.23 0.00 0.00 -0.00 10 1 -0.00 0.00 -0.50 0.00 0.15 -0.00 0.00 -0.00 -0.00 11 1 0.00 -0.24 -0.04 0.00 0.23 -0.23 0.00 0.00 0.00 12 1 0.00 -0.31 -0.04 0.00 -0.33 -0.28 0.00 0.01 -0.01 13 17 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.03 -0.15 -0.03 -0.01 0.02 -0.02 -0.28 -0.27 0.59 15 1 -0.03 0.15 -0.03 -0.01 0.02 0.02 -0.28 -0.27 -0.59 34 35 36 A' A" A" Frequencies -- 3163.5470 3165.5382 3172.8119 Red. masses -- 1.0866 1.0884 1.1119 Frc consts -- 6.4072 6.4259 6.5951 IR Inten -- 5.4023 2.5360 2.5094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.02 0.04 0.00 0.03 -0.05 -0.00 0.00 -0.00 4 6 0.00 -0.02 -0.03 -0.00 0.01 0.02 -0.00 0.00 0.00 5 6 -0.00 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.02 0.03 0.00 -0.01 0.02 0.00 -0.00 0.00 7 6 -0.00 -0.02 -0.04 -0.00 -0.03 -0.05 0.00 -0.00 -0.00 8 1 0.00 0.24 0.43 0.00 0.31 0.54 -0.00 0.03 0.06 9 1 -0.00 0.21 -0.37 -0.00 0.15 -0.27 -0.00 0.03 -0.05 10 1 0.00 -0.38 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 0.21 0.37 0.00 -0.15 -0.27 0.00 -0.03 -0.05 12 1 0.00 0.24 -0.43 -0.00 -0.31 0.54 0.00 -0.03 0.06 13 17 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 0.01 0.01 -0.01 0.03 0.03 -0.07 -0.29 -0.27 0.57 15 1 0.01 0.01 0.01 -0.03 -0.03 -0.07 0.29 0.27 0.57 37 38 39 A' A" A' Frequencies -- 3173.9805 3182.3950 3191.6925 Red. masses -- 1.0905 1.0939 1.0975 Frc consts -- 6.4724 6.5271 6.5872 IR Inten -- 11.2171 38.5425 16.7055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -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 0.00 3 6 -0.00 -0.02 0.04 0.00 0.02 -0.02 0.00 0.01 -0.02 4 6 -0.00 0.01 0.02 0.00 -0.03 -0.05 0.00 -0.02 -0.04 5 6 0.00 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.00 6 6 -0.00 0.01 -0.02 -0.00 0.03 -0.05 0.00 -0.02 0.04 7 6 -0.00 -0.02 -0.04 -0.00 -0.02 -0.02 0.00 0.01 0.02 8 1 0.00 0.23 0.40 0.00 0.16 0.27 -0.00 -0.10 -0.17 9 1 0.00 -0.12 0.20 0.00 -0.31 0.55 -0.00 0.25 -0.44 10 1 -0.00 0.68 0.00 0.00 0.00 -0.00 -0.00 0.62 -0.00 11 1 0.00 -0.12 -0.20 -0.00 0.31 0.55 -0.00 0.25 0.44 12 1 0.00 0.23 -0.40 -0.00 -0.16 0.27 -0.00 -0.10 0.17 13 17 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 15 1 0.00 0.01 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 126.02363 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 432.033758 1846.297928 2055.992761 X -0.311897 0.000000 0.950116 Y 0.950116 0.000000 0.311897 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20048 0.04691 0.04213 Rotational constants (GHZ): 4.17732 0.97749 0.87780 Zero-point vibrational energy 313079.6 (Joules/Mol) 74.82781 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.84 156.65 386.15 482.55 596.52 (Kelvin) 684.15 806.63 911.37 914.63 1021.30 1126.32 1185.15 1231.30 1311.17 1354.01 1421.37 1452.91 1466.10 1506.63 1581.70 1672.53 1697.17 1726.96 1773.20 1836.38 1913.79 1967.01 2137.79 2140.33 2201.23 2329.39 2356.38 4473.36 4551.64 4554.50 4564.97 4566.65 4578.76 4592.13 Zero-point correction= 0.119246 (Hartree/Particle) Thermal correction to Energy= 0.126175 Thermal correction to Enthalpy= 0.127119 Thermal correction to Gibbs Free Energy= 0.086812 Sum of electronic and zero-point Energies= -731.155751 Sum of electronic and thermal Energies= -731.148822 Sum of electronic and thermal Enthalpies= -731.147878 Sum of electronic and thermal Free Energies= -731.188185 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.176 25.884 84.834 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.407 Rotational 0.889 2.981 28.885 Vibrational 77.399 19.923 15.542 Vibration 1 0.596 1.976 4.636 Vibration 2 0.606 1.942 3.289 Vibration 3 0.673 1.731 1.607 Vibration 4 0.717 1.605 1.234 Vibration 5 0.778 1.439 0.910 Vibration 6 0.832 1.304 0.722 Vibration 7 0.916 1.116 0.523 Q Log10(Q) Ln(Q) Total Bot 0.117340D-39 -39.930556 -91.943502 Total V=0 0.829111D+15 14.918613 34.351376 Vib (Bot) 0.460306D-53 -53.336954 -122.812874 Vib (Bot) 1 0.377088D+01 0.576443 1.327309 Vib (Bot) 2 0.188162D+01 0.274532 0.632133 Vib (Bot) 3 0.720681D+00 -0.142257 -0.327558 Vib (Bot) 4 0.555241D+00 -0.255518 -0.588352 Vib (Bot) 5 0.425250D+00 -0.371355 -0.855077 Vib (Bot) 6 0.353070D+00 -0.452139 -1.041088 Vib (Bot) 7 0.277053D+00 -0.557437 -1.283546 Vib (V=0) 0.325248D+02 1.512215 3.482004 Vib (V=0) 1 0.430389D+01 0.633861 1.459519 Vib (V=0) 2 0.244692D+01 0.388620 0.894830 Vib (V=0) 3 0.137714D+01 0.138979 0.320012 Vib (V=0) 4 0.124719D+01 0.095933 0.220893 Vib (V=0) 5 0.115638D+01 0.063102 0.145297 Vib (V=0) 6 0.111209D+01 0.046141 0.106244 Vib (V=0) 7 0.107163D+01 0.030044 0.069179 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.556073D+08 7.745132 17.833825 Rotational 0.458423D+06 5.661266 13.035547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006719 -0.000243535 0.000012085 2 6 -0.000005242 0.000189999 0.000248732 3 6 -0.000276902 -0.000050687 0.000159675 4 6 -0.000263662 -0.000005884 -0.000131711 5 6 -0.000000634 0.000022965 -0.000315926 6 6 0.000263585 0.000008663 -0.000131711 7 6 0.000279275 -0.000035342 0.000159675 8 1 -0.000080921 -0.000012655 -0.000011309 9 1 -0.000058470 -0.000014125 0.000028551 10 1 -0.000000312 0.000011318 0.000070340 11 1 0.000059160 -0.000010880 0.000028551 12 1 0.000081496 -0.000008174 -0.000011309 13 17 -0.000005566 0.000201711 -0.000026292 14 1 0.000026369 -0.000025979 -0.000039676 15 1 -0.000024897 -0.000027394 -0.000039676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315926 RMS 0.000126142 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000252257 RMS 0.000078400 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 --- 0.00198 0.01559 0.01692 0.01740 0.02038 Eigenvalues --- 0.02324 0.02478 0.02665 0.02857 0.02888 Eigenvalues --- 0.04726 0.07645 0.10813 0.11142 0.11492 Eigenvalues --- 0.11928 0.12361 0.12795 0.13729 0.18008 Eigenvalues --- 0.18319 0.18598 0.19534 0.19677 0.19988 Eigenvalues --- 0.27770 0.31823 0.34720 0.35202 0.35266 Eigenvalues --- 0.35572 0.35614 0.35677 0.35857 0.40724 Eigenvalues --- 0.40931 0.45520 0.45735 0.50075 Angle between quadratic step and forces= 56.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056707 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.09D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81830 0.00009 0.00000 0.00013 0.00013 2.81843 R2 3.50923 0.00020 0.00000 0.00170 0.00170 3.51094 R3 2.05110 0.00005 0.00000 0.00009 0.00009 2.05119 R4 2.05110 0.00005 0.00000 0.00009 0.00009 2.05119 R5 2.64068 -0.00020 0.00000 -0.00040 -0.00040 2.64028 R6 2.64068 -0.00020 0.00000 -0.00040 -0.00040 2.64028 R7 2.62811 -0.00023 0.00000 -0.00045 -0.00045 2.62765 R8 2.04877 0.00008 0.00000 0.00023 0.00023 2.04900 R9 2.63237 -0.00025 0.00000 -0.00051 -0.00051 2.63185 R10 2.04704 0.00007 0.00000 0.00019 0.00019 2.04723 R11 2.63237 -0.00025 0.00000 -0.00051 -0.00051 2.63185 R12 2.04712 0.00007 0.00000 0.00021 0.00021 2.04733 R13 2.62811 -0.00023 0.00000 -0.00045 -0.00045 2.62765 R14 2.04704 0.00007 0.00000 0.00019 0.00019 2.04723 R15 2.04877 0.00008 0.00000 0.00023 0.00023 2.04900 A1 1.95003 -0.00014 0.00000 -0.00096 -0.00096 1.94906 A2 1.96806 0.00005 0.00000 0.00054 0.00054 1.96861 A3 1.96806 0.00005 0.00000 0.00054 0.00054 1.96861 A4 1.82098 0.00004 0.00000 -0.00020 -0.00020 1.82078 A5 1.82098 0.00004 0.00000 -0.00020 -0.00020 1.82078 A6 1.92478 -0.00003 0.00000 0.00015 0.00015 1.92493 A7 2.10216 0.00002 0.00000 0.00009 0.00009 2.10224 A8 2.10216 0.00002 0.00000 0.00009 0.00009 2.10224 A9 2.07882 -0.00005 0.00000 -0.00019 -0.00019 2.07863 A10 2.10277 0.00002 0.00000 0.00009 0.00009 2.10286 A11 2.08754 0.00002 0.00000 0.00022 0.00022 2.08775 A12 2.09288 -0.00004 0.00000 -0.00031 -0.00031 2.09257 A13 2.09502 0.00001 0.00000 0.00003 0.00003 2.09506 A14 2.09193 -0.00001 0.00000 -0.00009 -0.00009 2.09184 A15 2.09623 0.00000 0.00000 0.00005 0.00005 2.09628 A16 2.09196 -0.00000 0.00000 -0.00006 -0.00006 2.09190 A17 2.09561 0.00000 0.00000 0.00003 0.00003 2.09564 A18 2.09561 0.00000 0.00000 0.00003 0.00003 2.09564 A19 2.09502 0.00001 0.00000 0.00003 0.00003 2.09506 A20 2.09623 0.00000 0.00000 0.00005 0.00005 2.09628 A21 2.09193 -0.00001 0.00000 -0.00009 -0.00009 2.09184 A22 2.10277 0.00002 0.00000 0.00009 0.00009 2.10286 A23 2.08754 0.00002 0.00000 0.00022 0.00022 2.08775 A24 2.09288 -0.00004 0.00000 -0.00031 -0.00031 2.09257 D1 -1.57635 -0.00001 0.00000 -0.00064 -0.00064 -1.57699 D2 1.57635 0.00001 0.00000 0.00064 0.00064 1.57699 D3 0.46820 -0.00003 0.00000 -0.00119 -0.00119 0.46702 D4 -2.66228 -0.00000 0.00000 0.00010 0.00010 -2.66219 D5 2.66228 0.00000 0.00000 -0.00010 -0.00010 2.66219 D6 -0.46820 0.00003 0.00000 0.00119 0.00119 -0.46702 D7 -3.13318 0.00000 0.00000 0.00013 0.00013 -3.13305 D8 0.00536 0.00000 0.00000 0.00023 0.00023 0.00559 D9 -0.00254 -0.00002 0.00000 -0.00113 -0.00113 -0.00368 D10 3.13599 -0.00002 0.00000 -0.00103 -0.00103 3.13496 D11 3.13318 -0.00000 0.00000 -0.00013 -0.00013 3.13305 D12 -0.00536 -0.00000 0.00000 -0.00023 -0.00023 -0.00559 D13 0.00254 0.00002 0.00000 0.00113 0.00113 0.00368 D14 -3.13599 0.00002 0.00000 0.00103 0.00103 -3.13496 D15 0.00013 0.00000 0.00000 0.00026 0.00026 0.00039 D16 3.13771 0.00000 0.00000 0.00006 0.00006 3.13777 D17 -3.13840 0.00000 0.00000 0.00016 0.00016 -3.13824 D18 -0.00082 -0.00000 0.00000 -0.00004 -0.00004 -0.00086 D19 0.00231 0.00002 0.00000 0.00063 0.00063 0.00294 D20 3.13894 0.00000 0.00000 0.00034 0.00034 3.13927 D21 -3.13526 0.00002 0.00000 0.00083 0.00083 -3.13443 D22 0.00137 0.00001 0.00000 0.00054 0.00054 0.00191 D23 -0.00231 -0.00002 0.00000 -0.00063 -0.00063 -0.00294 D24 3.13526 -0.00002 0.00000 -0.00083 -0.00083 3.13443 D25 -3.13894 -0.00000 0.00000 -0.00034 -0.00034 -3.13927 D26 -0.00137 -0.00001 0.00000 -0.00054 -0.00054 -0.00191 D27 -0.00013 -0.00000 0.00000 -0.00026 -0.00026 -0.00039 D28 3.13840 -0.00000 0.00000 -0.00016 -0.00016 3.13824 D29 -3.13771 -0.00000 0.00000 -0.00006 -0.00006 -3.13777 D30 0.00082 0.00000 0.00000 0.00004 0.00004 0.00086 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.002173 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-7.548447D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4914 -DE/DX = 0.0001 ! ! R2 R(1,13) 1.8579 -DE/DX = 0.0002 ! ! R3 R(1,14) 1.0854 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0854 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3972 -DE/DX = -0.0002 ! ! R6 R(2,7) 1.3972 -DE/DX = -0.0002 ! ! R7 R(3,4) 1.3905 -DE/DX = -0.0002 ! ! R8 R(3,12) 1.0843 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3927 -DE/DX = -0.0003 ! ! R10 R(4,11) 1.0833 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.3927 -DE/DX = -0.0003 ! ! R12 R(5,10) 1.0834 -DE/DX = 0.0001 ! ! R13 R(6,7) 1.3905 -DE/DX = -0.0002 ! ! R14 R(6,9) 1.0833 -DE/DX = 0.0001 ! ! R15 R(7,8) 1.0843 -DE/DX = 0.0001 ! ! A1 A(2,1,13) 111.6732 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 112.7929 -DE/DX = 0.0 ! ! A3 A(2,1,15) 112.7929 -DE/DX = 0.0 ! ! A4 A(13,1,14) 104.3227 -DE/DX = 0.0 ! ! A5 A(13,1,15) 104.3227 -DE/DX = 0.0 ! ! A6 A(14,1,15) 110.2901 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4497 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4497 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.0968 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4849 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.6194 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.8955 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0379 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8536 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1081 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8572 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0711 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0711 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0379 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1081 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8536 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.4849 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.6194 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8955 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -90.3549 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 90.3549 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 26.7581 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) -152.5321 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 152.5321 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -26.7581 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.5103 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.3204 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.2106 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.6201 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.5103 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.3204 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.2106 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.6201 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0224 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.7808 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.8078 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.0494 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.1683 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.8671 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -179.5895 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.1094 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.1683 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.5895 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.8671 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.1094 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) -0.0224 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.8078 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.7808 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.0494 -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 0.118962D+01 0.302370D+01 0.100860D+02 x 0.273106D-01 0.694167D-01 0.231549D+00 y -0.989822D+00 -0.251588D+01 -0.839206D+01 z 0.659311D+00 0.167580D+01 0.558987D+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 0.129966D+03 0.192589D+02 0.214284D+02 aniso 0.646401D+02 0.957867D+01 0.106577D+02 xx 0.131972D+03 0.195562D+02 0.217592D+02 yx 0.101945D+01 0.151067D+00 0.168085D+00 yy 0.950520D+02 0.140852D+02 0.156720D+02 zx 0.426206D+00 0.631572D-01 0.702719D-01 zy -0.154470D+02 -0.228901D+01 -0.254687D+01 zz 0.162873D+03 0.241353D+02 0.268542D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00127013 -0.04603348 0.02606316 6 -0.06331876 2.29486793 1.59412470 6 2.18189404 3.46202037 2.34910060 6 2.12350169 5.63432596 3.82714699 6 -0.18384623 6.66315651 4.56674213 6 -2.43095302 5.50866189 3.82714699 6 -2.36947354 3.33644148 2.34910060 1 -4.12057845 2.43779008 1.78030493 1 -4.22923307 6.29603086 4.40731906 1 -0.23045912 8.35255168 5.72192734 1 3.87562953 6.51965587 4.40731906 1 3.97988726 2.66129378 1.78030493 17 -0.01898200 0.68796636 -3.40548911 1 1.71510416 -1.13868125 0.30153889 1 -1.64970681 -1.23152130 0.30153889 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.118962D+01 0.302370D+01 0.100860D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.118962D+01 0.302370D+01 0.100860D+02 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 0.129966D+03 0.192589D+02 0.214284D+02 aniso 0.646401D+02 0.957867D+01 0.106577D+02 xx 0.131997D+03 0.195599D+02 0.217633D+02 yx 0.116482D+00 0.172609D-01 0.192053D-01 yy 0.127778D+03 0.189348D+02 0.210678D+02 zx -0.102766D+01 -0.152284D+00 -0.169439D+00 zy 0.372457D+02 0.551925D+01 0.614099D+01 zz 0.130122D+03 0.192821D+02 0.214542D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H7Cl1\ESSELMAN\15-Feb -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C7H7Cl benzyl chloride (acetonitrile)\\0,1\C,0.000689137 ,-0.0249764586,-0.0126402758\C,0.0007961774,-0.028855918,1.4787341708\ C,1.2052715081,-0.0041582545,2.1867793578\C,1.2064664433,-0.0178397429 ,3.5774454719\C,0.0015608695,-0.0565706998,4.2753834804\C,-1.203647199 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SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 18 minutes 18.2 seconds. Elapsed time: 0 days 0 hours 18 minutes 22.1 seconds. File lengths (MBytes): RWF= 118 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 15 17:44:08 2025.