Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557191/Gau-1119.inp" -scrdir="/scratch/webmo-13362/557191/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1120. 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 21-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=dimethylsulfoxide) Geom=C onnectivity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=21,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=21,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 chlorid in DMSO Cs -------------------------------- 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 1.49658 B2 1.40209 B3 1.39513 B4 1.39761 B5 1.39761 B6 1.40209 B7 1.08723 B8 1.08634 B9 1.08647 B10 1.08634 B11 1.08723 B12 1.85826 B13 1.08939 B14 1.08939 A1 120.43293 A2 120.46216 A3 120.03372 A4 119.87493 A5 119.13315 A6 119.60386 A7 119.84799 A8 120.06227 A9 120.11805 A10 119.93386 A11 112.01442 A12 112.62811 A13 112.62811 D1 -179.70389 D2 -0.035 D3 0.13381 D4 -0.06322 D5 -179.8103 D6 -179.78827 D7 179.87085 D8 -179.68899 D9 -179.90811 D10 -90.18201 D11 27.31759 D12 152.31838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4966 estimate D2E/DX2 ! ! R2 R(1,13) 1.8583 estimate D2E/DX2 ! ! R3 R(1,14) 1.0894 estimate D2E/DX2 ! ! R4 R(1,15) 1.0894 estimate D2E/DX2 ! ! R5 R(2,3) 1.4021 estimate D2E/DX2 ! ! R6 R(2,7) 1.4021 estimate D2E/DX2 ! ! R7 R(3,4) 1.3951 estimate D2E/DX2 ! ! R8 R(3,12) 1.0872 estimate D2E/DX2 ! ! R9 R(4,5) 1.3976 estimate D2E/DX2 ! ! R10 R(4,11) 1.0863 estimate D2E/DX2 ! ! R11 R(5,6) 1.3976 estimate D2E/DX2 ! ! R12 R(5,10) 1.0865 estimate D2E/DX2 ! ! R13 R(6,7) 1.3951 estimate D2E/DX2 ! ! R14 R(6,9) 1.0863 estimate D2E/DX2 ! ! R15 R(7,8) 1.0872 estimate D2E/DX2 ! ! A1 A(2,1,13) 112.0144 estimate D2E/DX2 ! ! A2 A(2,1,14) 112.6281 estimate D2E/DX2 ! ! A3 A(2,1,15) 112.6281 estimate D2E/DX2 ! ! A4 A(13,1,14) 104.5311 estimate D2E/DX2 ! ! A5 A(13,1,15) 104.5311 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.9163 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4329 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.4329 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.1331 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.4622 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.6039 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.9339 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0337 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.848 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.1181 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.8749 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.0623 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.0623 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0337 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.1181 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.848 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.4622 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.6039 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.9339 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -90.182 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 90.182 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 27.3176 estimate D2E/DX2 ! ! D4 D(14,1,2,7) -152.3184 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 152.3184 estimate D2E/DX2 ! ! D6 D(15,1,2,7) -27.3176 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.7039 estimate D2E/DX2 ! ! D8 D(1,2,3,12) 0.1696 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.0632 estimate D2E/DX2 ! ! D10 D(7,2,3,12) 179.8103 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 179.7039 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -0.1696 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0632 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.8103 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.035 estimate D2E/DX2 ! ! D16 D(2,3,4,11) 179.7883 estimate D2E/DX2 ! ! D17 D(12,3,4,5) -179.9081 estimate D2E/DX2 ! ! D18 D(12,3,4,11) -0.0848 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.1338 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 179.8708 estimate D2E/DX2 ! ! D21 D(11,4,5,6) -179.689 estimate D2E/DX2 ! ! D22 D(11,4,5,10) 0.048 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.1338 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 179.689 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -179.8708 estimate D2E/DX2 ! ! D26 D(10,5,6,9) -0.048 estimate D2E/DX2 ! ! D27 D(5,6,7,2) 0.035 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 179.9081 estimate D2E/DX2 ! ! D29 D(9,6,7,2) -179.7883 estimate D2E/DX2 ! ! D30 D(9,6,7,8) 0.0848 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 1.496584 3 6 0 1.208911 0.000000 2.206783 4 6 0 1.209631 -0.006215 3.601894 5 6 0 0.000037 -0.011762 4.302019 6 6 0 -1.209567 -0.013900 3.601894 7 6 0 -1.208887 -0.007681 2.206783 8 1 0 -2.150805 -0.010867 1.663774 9 1 0 -2.152037 -0.023310 4.142068 10 1 0 0.000059 -0.018723 5.388468 11 1 0 2.152141 -0.009636 4.142068 12 1 0 2.150831 0.002799 1.663774 13 17 0 -0.005473 1.722764 -0.696550 14 1 0 0.893388 -0.461459 -0.419140 15 1 0 -0.890438 -0.467126 -0.419140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496584 0.000000 3 C 2.516219 1.402087 0.000000 4 C 3.799590 2.428081 1.395125 0.000000 5 C 4.302035 2.805460 2.418994 1.397613 0.000000 6 C 3.799590 2.428081 2.792054 2.419211 1.397613 7 C 2.516219 1.402087 2.417811 2.792054 2.418994 8 H 2.719232 2.157321 3.403333 3.879287 3.403890 9 H 4.667819 3.410336 3.878382 3.404834 2.158041 10 H 5.388501 3.891929 3.403645 2.157561 1.086471 11 H 4.667819 3.410336 2.152929 1.086336 2.158041 12 H 2.719232 2.157321 1.087235 2.154588 3.403890 13 Cl 1.858259 2.788868 3.587755 4.789829 5.290964 14 H 1.089387 2.163581 2.684766 4.059060 4.825935 15 H 1.089387 2.163581 3.394251 4.559763 4.825935 6 7 8 9 10 6 C 0.000000 7 C 1.395125 0.000000 8 H 2.154588 1.087235 0.000000 9 H 1.086336 2.152929 2.478326 0.000000 10 H 2.157561 3.403645 4.301120 2.486977 0.000000 11 H 3.404834 3.878382 4.965611 4.304200 2.486977 12 H 3.879287 3.403333 4.301658 4.965611 4.301120 13 Cl 4.789829 3.587755 3.630297 5.573933 6.329317 14 H 4.559763 3.394251 3.716003 5.501927 5.892569 15 H 4.059060 2.684766 2.476939 4.753233 5.892569 11 12 13 14 15 11 H 0.000000 12 H 2.478326 0.000000 13 Cl 5.573933 3.630297 0.000000 14 H 4.753233 2.476939 2.378180 0.000000 15 H 5.501927 3.716003 2.378180 1.783835 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 -0.432517 -1.646820 0.000000 2 6 0 -0.425847 -0.150251 -0.000000 3 6 0 -0.426523 0.559958 1.208905 4 6 0 -0.426523 1.955083 1.209605 5 6 0 -0.425107 2.655209 -0.000000 6 6 0 -0.426523 1.955083 -1.209605 7 6 0 -0.426523 0.559958 -1.208905 8 1 0 -0.429136 0.016955 -2.150829 9 1 0 -0.430531 2.495280 -2.152100 10 1 0 -0.427227 3.741678 -0.000000 11 1 0 -0.430531 2.495280 2.152100 12 1 0 -0.429136 0.016955 2.150829 13 17 0 1.287135 -2.351040 0.000000 14 1 0 -0.898675 -2.063887 0.891918 15 1 0 -0.898675 -2.063887 -0.891918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1551539 0.9710677 0.8717682 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 387.5731167185 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.432517 -1.646820 0.000000 2 C 2 1.9255 1.100 -0.425847 -0.150251 -0.000000 3 C 3 1.9255 1.100 -0.426523 0.559958 1.208905 4 C 4 1.9255 1.100 -0.426523 1.955083 1.209605 5 C 5 1.9255 1.100 -0.425107 2.655209 -0.000000 6 C 6 1.9255 1.100 -0.426523 1.955083 -1.209605 7 C 7 1.9255 1.100 -0.426523 0.559958 -1.208905 8 H 8 1.4430 1.100 -0.429136 0.016955 -2.150829 9 H 9 1.4430 1.100 -0.430531 2.495280 -2.152100 10 H 10 1.4430 1.100 -0.427227 3.741678 -0.000000 11 H 11 1.4430 1.100 -0.430531 2.495280 2.152100 12 H 12 1.4430 1.100 -0.429136 0.016955 2.150829 13 Cl 13 1.9735 1.100 1.287135 -2.351040 0.000000 14 H 14 1.4430 1.100 -0.898675 -2.063887 0.891918 15 H 15 1.4430 1.100 -0.898675 -2.063887 -0.891918 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 4.78D-04 NBF= 85 53 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 85 53 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=69106787. 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 4.00D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1323 599. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1320. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1341 1185. Error on total polarization charges = 0.00939 SCF Done: E(RB3LYP) = -731.165716288 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0057 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.53571 -10.25109 -10.20826 -10.19794 -10.19793 Alpha occ. eigenvalues -- -10.19689 -10.19586 -10.19572 -9.45207 -7.21569 Alpha occ. eigenvalues -- -7.20640 -7.20632 -0.87094 -0.83839 -0.76298 Alpha occ. eigenvalues -- -0.75073 -0.67599 -0.61196 -0.58886 -0.51809 Alpha occ. eigenvalues -- -0.47710 -0.46675 -0.42973 -0.42707 -0.41864 Alpha occ. eigenvalues -- -0.41676 -0.36396 -0.35696 -0.34745 -0.30347 Alpha occ. eigenvalues -- -0.30112 -0.25756 -0.25405 Alpha virt. eigenvalues -- -0.03265 -0.00774 0.03874 0.09123 0.11833 Alpha virt. eigenvalues -- 0.12850 0.15833 0.16449 0.17230 0.18778 Alpha virt. eigenvalues -- 0.19553 0.22864 0.30198 0.31060 0.31936 Alpha virt. eigenvalues -- 0.33492 0.38457 0.42957 0.43126 0.45938 Alpha virt. eigenvalues -- 0.47452 0.50839 0.52083 0.53820 0.54703 Alpha virt. eigenvalues -- 0.56071 0.58883 0.59061 0.59383 0.60465 Alpha virt. eigenvalues -- 0.61921 0.62214 0.64472 0.65106 0.69569 Alpha virt. eigenvalues -- 0.69579 0.73462 0.77548 0.82409 0.83436 Alpha virt. eigenvalues -- 0.84258 0.85161 0.86491 0.87342 0.88456 Alpha virt. eigenvalues -- 0.90400 0.92293 0.92734 0.94022 0.98357 Alpha virt. eigenvalues -- 0.99541 1.03767 1.09086 1.10432 1.15710 Alpha virt. eigenvalues -- 1.17647 1.20352 1.24474 1.25184 1.36799 Alpha virt. eigenvalues -- 1.41107 1.43691 1.43843 1.46749 1.47356 Alpha virt. eigenvalues -- 1.48927 1.50489 1.78525 1.79057 1.81931 Alpha virt. eigenvalues -- 1.86140 1.88395 1.89985 1.91252 1.96735 Alpha virt. eigenvalues -- 2.03700 2.05382 2.07219 2.13394 2.15690 Alpha virt. eigenvalues -- 2.15780 2.22198 2.26778 2.30228 2.32557 Alpha virt. eigenvalues -- 2.34827 2.39982 2.56431 2.56787 2.64845 Alpha virt. eigenvalues -- 2.71196 2.72953 2.73016 2.76546 2.85997 Alpha virt. eigenvalues -- 3.04216 3.39999 4.07586 4.10272 4.10794 Alpha virt. eigenvalues -- 4.17900 4.30335 4.32074 4.38564 4.68646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.316876 0.328464 -0.060430 0.006367 0.000348 0.006367 2 C 0.328464 4.691630 0.544122 -0.022941 -0.034239 -0.022941 3 C -0.060430 0.544122 4.957071 0.527479 -0.037221 -0.045005 4 C 0.006367 -0.022941 0.527479 4.878504 0.544201 -0.028320 5 C 0.000348 -0.034239 -0.037221 0.544201 4.868872 0.544201 6 C 0.006367 -0.022941 -0.045005 -0.028320 0.544201 4.878504 7 C -0.060430 0.544122 -0.040422 -0.045005 -0.037221 0.527479 8 H -0.009203 -0.043778 0.005581 0.000301 0.004589 -0.041703 9 H -0.000185 0.003675 0.000771 0.004359 -0.041218 0.361400 10 H 0.000007 0.000649 0.004585 -0.041496 0.362774 -0.041496 11 H -0.000185 0.003675 -0.038543 0.361400 -0.041218 0.004359 12 H -0.009203 -0.043778 0.360026 -0.041703 0.004589 0.000301 13 Cl 0.207099 -0.062657 -0.000796 -0.000297 0.000056 -0.000297 14 H 0.361220 -0.027760 -0.003833 0.000067 0.000011 -0.000163 15 H 0.361220 -0.027760 0.003937 -0.000163 0.000011 0.000067 7 8 9 10 11 12 1 C -0.060430 -0.009203 -0.000185 0.000007 -0.000185 -0.009203 2 C 0.544122 -0.043778 0.003675 0.000649 0.003675 -0.043778 3 C -0.040422 0.005581 0.000771 0.004585 -0.038543 0.360026 4 C -0.045005 0.000301 0.004359 -0.041496 0.361400 -0.041703 5 C -0.037221 0.004589 -0.041218 0.362774 -0.041218 0.004589 6 C 0.527479 -0.041703 0.361400 -0.041496 0.004359 0.000301 7 C 4.957071 0.360026 -0.038543 0.004585 0.000771 0.005581 8 H 0.360026 0.570551 -0.005115 -0.000163 0.000016 -0.000156 9 H -0.038543 -0.005115 0.566887 -0.005149 -0.000169 0.000016 10 H 0.004585 -0.000163 -0.005149 0.568039 -0.005149 -0.000163 11 H 0.000771 0.000016 -0.000169 -0.005149 0.566887 -0.005115 12 H 0.005581 -0.000156 0.000016 -0.000163 -0.005115 0.570551 13 Cl -0.000796 0.000870 0.000004 -0.000000 0.000004 0.000870 14 H 0.003937 0.000082 0.000002 -0.000000 -0.000005 0.004641 15 H -0.003833 0.004641 -0.000005 -0.000000 0.000002 0.000082 13 14 15 1 C 0.207099 0.361220 0.361220 2 C -0.062657 -0.027760 -0.027760 3 C -0.000796 -0.003833 0.003937 4 C -0.000297 0.000067 -0.000163 5 C 0.000056 0.000011 0.000011 6 C -0.000297 -0.000163 0.000067 7 C -0.000796 0.003937 -0.003833 8 H 0.000870 0.000082 0.004641 9 H 0.000004 0.000002 -0.000005 10 H -0.000000 -0.000000 -0.000000 11 H 0.000004 -0.000005 0.000002 12 H 0.000870 0.004641 0.000082 13 Cl 17.098965 -0.045833 -0.045833 14 H -0.045833 0.514648 -0.028224 15 H -0.045833 -0.028224 0.514648 Mulliken charges: 1 1 C -0.448333 2 C 0.169514 3 C -0.177323 4 C -0.142753 5 C -0.138533 6 C -0.142753 7 C -0.177323 8 H 0.153463 9 H 0.153270 10 H 0.152978 11 H 0.153270 12 H 0.153463 13 Cl -0.151360 14 H 0.221210 15 H 0.221210 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005914 2 C 0.169514 3 C -0.023860 4 C 0.010518 5 C 0.014445 6 C 0.010518 7 C -0.023860 13 Cl -0.151360 Electronic spatial extent (au): = 1298.8715 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5536 Y= 1.8014 Z= -0.0000 Tot= 3.1250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9407 YY= -51.9846 ZZ= -48.0047 XY= 4.9413 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2973 YY= 0.6587 ZZ= 4.6387 XY= 4.9413 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.4074 YYY= 22.5461 ZZZ= -0.0000 XYY= -12.2446 XXY= -6.0038 XXZ= -0.0000 XZZ= -2.4556 YZZ= 2.1438 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.1752 YYYY= -1138.4359 ZZZZ= -285.7293 XXXY= 160.3053 XXXZ= 0.0000 YYYX= 172.1075 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -246.9089 XXZZ= -96.5194 YYZZ= -229.9854 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 53.0308 N-N= 3.875731167185D+02 E-N=-2.496037783751D+03 KE= 7.270553028411D+02 Symmetry A' KE= 5.992243509138D+02 Symmetry A" KE= 1.278309519273D+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 -0.000000244 0.000076800 0.000008846 2 6 0.000000177 -0.000055584 -0.000051337 3 6 0.000032119 0.000037387 0.000056194 4 6 -0.000148613 0.000043465 0.000066022 5 6 0.000000186 -0.000058474 -0.000109005 6 6 0.000148334 0.000044408 0.000066022 7 6 -0.000032356 0.000037182 0.000056194 8 1 -0.000003558 -0.000001437 -0.000051198 9 1 -0.000050903 -0.000020979 -0.000007205 10 1 -0.000000027 0.000008594 -0.000002635 11 1 0.000051035 -0.000020655 -0.000007205 12 1 0.000003567 -0.000001415 -0.000051198 13 17 0.000000084 -0.000026430 0.000029056 14 1 0.000042894 -0.000031295 -0.000001276 15 1 -0.000042694 -0.000031567 -0.000001276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148613 RMS 0.000050233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075972 RMS 0.000025213 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00811 0.01559 0.02071 0.02102 0.02109 Eigenvalues --- 0.02120 0.02127 0.02130 0.02138 0.02140 Eigenvalues --- 0.07113 0.07177 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22017 0.22277 0.23477 0.24999 Eigenvalues --- 0.32738 0.34884 0.34884 0.35134 0.35134 Eigenvalues --- 0.35224 0.35240 0.35240 0.41657 0.41827 Eigenvalues --- 0.45486 0.45674 0.46118 0.46438 RFO step: Lambda=-3.22178131D-07 EMin= 8.11133532D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042949 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.06D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82813 -0.00004 0.00000 -0.00011 -0.00011 2.82803 R2 3.51160 -0.00004 0.00000 -0.00016 -0.00016 3.51144 R3 2.05864 0.00005 0.00000 0.00014 0.00014 2.05878 R4 2.05864 0.00005 0.00000 0.00014 0.00014 2.05878 R5 2.64956 -0.00000 0.00000 0.00001 0.00001 2.64957 R6 2.64956 -0.00000 0.00000 0.00001 0.00001 2.64957 R7 2.63641 0.00000 0.00000 0.00001 0.00001 2.63641 R8 2.05458 0.00003 0.00000 0.00008 0.00008 2.05466 R9 2.64111 -0.00008 0.00000 -0.00017 -0.00017 2.64093 R10 2.05288 0.00004 0.00000 0.00012 0.00012 2.05299 R11 2.64111 -0.00008 0.00000 -0.00017 -0.00017 2.64093 R12 2.05313 -0.00000 0.00000 -0.00001 -0.00001 2.05313 R13 2.63641 0.00000 0.00000 0.00001 0.00001 2.63641 R14 2.05288 0.00004 0.00000 0.00012 0.00012 2.05299 R15 2.05458 0.00003 0.00000 0.00008 0.00008 2.05466 A1 1.95502 -0.00003 0.00000 -0.00013 -0.00013 1.95489 A2 1.96573 -0.00002 0.00000 -0.00012 -0.00012 1.96562 A3 1.96573 -0.00002 0.00000 -0.00012 -0.00012 1.96562 A4 1.82441 0.00003 0.00000 0.00017 0.00017 1.82458 A5 1.82441 0.00003 0.00000 0.00017 0.00017 1.82458 A6 1.91840 0.00002 0.00000 0.00006 0.00006 1.91846 A7 2.10195 0.00000 0.00000 -0.00001 -0.00001 2.10194 A8 2.10195 0.00000 0.00000 -0.00001 -0.00001 2.10194 A9 2.07927 -0.00000 0.00000 0.00002 0.00002 2.07928 A10 2.10246 -0.00002 0.00000 -0.00005 -0.00005 2.10241 A11 2.08748 -0.00004 0.00000 -0.00025 -0.00025 2.08723 A12 2.09324 0.00005 0.00000 0.00030 0.00030 2.09354 A13 2.09498 0.00001 0.00000 0.00002 0.00002 2.09500 A14 2.09174 -0.00004 0.00000 -0.00021 -0.00021 2.09153 A15 2.09646 0.00003 0.00000 0.00019 0.00019 2.09665 A16 2.09221 0.00002 0.00000 0.00006 0.00006 2.09228 A17 2.09548 -0.00001 0.00000 -0.00003 -0.00003 2.09545 A18 2.09548 -0.00001 0.00000 -0.00003 -0.00003 2.09545 A19 2.09498 0.00001 0.00000 0.00002 0.00002 2.09500 A20 2.09646 0.00003 0.00000 0.00019 0.00019 2.09665 A21 2.09174 -0.00004 0.00000 -0.00021 -0.00021 2.09153 A22 2.10246 -0.00002 0.00000 -0.00005 -0.00005 2.10241 A23 2.08748 -0.00004 0.00000 -0.00025 -0.00025 2.08723 A24 2.09324 0.00005 0.00000 0.00030 0.00030 2.09354 D1 -1.57397 0.00000 0.00000 0.00021 0.00021 -1.57376 D2 1.57397 -0.00000 0.00000 -0.00021 -0.00021 1.57376 D3 0.47678 0.00001 0.00000 0.00027 0.00027 0.47705 D4 -2.65846 -0.00000 0.00000 -0.00016 -0.00016 -2.65862 D5 2.65846 0.00000 0.00000 0.00016 0.00016 2.65862 D6 -0.47678 -0.00001 0.00000 -0.00027 -0.00027 -0.47705 D7 -3.13642 0.00001 0.00000 0.00057 0.00057 -3.13585 D8 0.00296 -0.00000 0.00000 -0.00010 -0.00010 0.00286 D9 -0.00110 0.00002 0.00000 0.00099 0.00099 -0.00011 D10 3.13828 0.00001 0.00000 0.00033 0.00033 3.13861 D11 3.13642 -0.00001 0.00000 -0.00057 -0.00057 3.13585 D12 -0.00296 0.00000 0.00000 0.00010 0.00010 -0.00286 D13 0.00110 -0.00002 0.00000 -0.00099 -0.00099 0.00011 D14 -3.13828 -0.00001 0.00000 -0.00033 -0.00033 -3.13861 D15 -0.00061 -0.00000 0.00000 -0.00009 -0.00009 -0.00070 D16 3.13790 -0.00002 0.00000 -0.00091 -0.00091 3.13698 D17 -3.13999 0.00001 0.00000 0.00059 0.00059 -3.13940 D18 -0.00148 -0.00001 0.00000 -0.00024 -0.00024 -0.00172 D19 0.00234 -0.00002 0.00000 -0.00083 -0.00083 0.00150 D20 3.13934 -0.00001 0.00000 -0.00025 -0.00025 3.13909 D21 -3.13616 0.00000 0.00000 -0.00000 -0.00000 -3.13617 D22 0.00084 0.00001 0.00000 0.00059 0.00059 0.00142 D23 -0.00234 0.00002 0.00000 0.00083 0.00083 -0.00150 D24 3.13616 -0.00000 0.00000 0.00000 0.00000 3.13617 D25 -3.13934 0.00001 0.00000 0.00025 0.00025 -3.13909 D26 -0.00084 -0.00001 0.00000 -0.00059 -0.00059 -0.00142 D27 0.00061 0.00000 0.00000 0.00009 0.00009 0.00070 D28 3.13999 -0.00001 0.00000 -0.00059 -0.00059 3.13940 D29 -3.13790 0.00002 0.00000 0.00091 0.00091 -3.13698 D30 0.00148 0.00001 0.00000 0.00024 0.00024 0.00172 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001622 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-1.610907D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4966 -DE/DX = 0.0 ! ! R2 R(1,13) 1.8583 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4021 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4021 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3951 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0872 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3976 -DE/DX = -0.0001 ! ! R10 R(4,11) 1.0863 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3976 -DE/DX = -0.0001 ! ! R12 R(5,10) 1.0865 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3951 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0863 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.0144 -DE/DX = 0.0 ! ! A2 A(2,1,14) 112.6281 -DE/DX = 0.0 ! ! A3 A(2,1,15) 112.6281 -DE/DX = 0.0 ! ! A4 A(13,1,14) 104.5311 -DE/DX = 0.0 ! ! A5 A(13,1,15) 104.5311 -DE/DX = 0.0 ! ! A6 A(14,1,15) 109.9163 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4329 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4329 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.1331 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4622 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.6039 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.9339 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 120.0337 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.848 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1181 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8749 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0623 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0623 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0337 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1181 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.848 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.4622 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.6039 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.9339 -DE/DX = 0.0001 ! ! D1 D(13,1,2,3) -90.182 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 90.182 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 27.3176 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) -152.3184 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 152.3184 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -27.3176 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.7039 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.1696 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.0632 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.8103 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.7039 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.1696 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0632 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.8103 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.035 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.7883 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.9081 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.0848 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.1338 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.8708 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -179.689 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.048 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.1338 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.689 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.8708 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.048 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.035 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.9081 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.7883 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.0848 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.496584 3 6 0 1.208911 0.000000 2.206783 4 6 0 1.209631 -0.006215 3.601894 5 6 0 0.000037 -0.011762 4.302019 6 6 0 -1.209567 -0.013900 3.601894 7 6 0 -1.208887 -0.007681 2.206783 8 1 0 -2.150805 -0.010867 1.663774 9 1 0 -2.152037 -0.023310 4.142068 10 1 0 0.000059 -0.018723 5.388468 11 1 0 2.152141 -0.009636 4.142068 12 1 0 2.150831 0.002799 1.663774 13 17 0 -0.005473 1.722764 -0.696550 14 1 0 0.893388 -0.461459 -0.419140 15 1 0 -0.890438 -0.467126 -0.419140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496584 0.000000 3 C 2.516219 1.402087 0.000000 4 C 3.799590 2.428081 1.395125 0.000000 5 C 4.302035 2.805460 2.418994 1.397613 0.000000 6 C 3.799590 2.428081 2.792054 2.419211 1.397613 7 C 2.516219 1.402087 2.417811 2.792054 2.418994 8 H 2.719232 2.157321 3.403333 3.879287 3.403890 9 H 4.667819 3.410336 3.878382 3.404834 2.158041 10 H 5.388501 3.891929 3.403645 2.157561 1.086471 11 H 4.667819 3.410336 2.152929 1.086336 2.158041 12 H 2.719232 2.157321 1.087235 2.154588 3.403890 13 Cl 1.858259 2.788868 3.587755 4.789829 5.290964 14 H 1.089387 2.163581 2.684766 4.059060 4.825935 15 H 1.089387 2.163581 3.394251 4.559763 4.825935 6 7 8 9 10 6 C 0.000000 7 C 1.395125 0.000000 8 H 2.154588 1.087235 0.000000 9 H 1.086336 2.152929 2.478326 0.000000 10 H 2.157561 3.403645 4.301120 2.486977 0.000000 11 H 3.404834 3.878382 4.965611 4.304200 2.486977 12 H 3.879287 3.403333 4.301658 4.965611 4.301120 13 Cl 4.789829 3.587755 3.630297 5.573933 6.329317 14 H 4.559763 3.394251 3.716003 5.501927 5.892569 15 H 4.059060 2.684766 2.476939 4.753233 5.892569 11 12 13 14 15 11 H 0.000000 12 H 2.478326 0.000000 13 Cl 5.573933 3.630297 0.000000 14 H 4.753233 2.476939 2.378180 0.000000 15 H 5.501927 3.716003 2.378180 1.783835 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 -0.432517 -1.646820 -0.000000 2 6 0 -0.425847 -0.150251 -0.000000 3 6 0 -0.426523 0.559958 1.208905 4 6 0 -0.426523 1.955083 1.209605 5 6 0 -0.425107 2.655209 0.000000 6 6 0 -0.426523 1.955083 -1.209605 7 6 0 -0.426523 0.559958 -1.208905 8 1 0 -0.429136 0.016955 -2.150829 9 1 0 -0.430531 2.495280 -2.152100 10 1 0 -0.427227 3.741678 0.000000 11 1 0 -0.430531 2.495280 2.152100 12 1 0 -0.429136 0.016955 2.150829 13 17 0 1.287135 -2.351040 -0.000000 14 1 0 -0.898675 -2.063887 0.891918 15 1 0 -0.898675 -2.063887 -0.891918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1551539 0.9710677 0.8717682 B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 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=1.49658408 B2=1.40208722 B3=1.39512545 B4=1.39761341 B5=1.39761341 B6=1.40208722 B7=1.08723453 B8=1.08633575 B9=1.08647146 B10=1.08633575 B11=1.08723453 B12=1.85825946 B13=1.08938745 B14=1.08938745 A1=120.4329332 A2=120.46215879 A3=120.03371841 A4=119.87493026 A5=119.13314935 A6=119.60386359 A7=119.847993 A8=120.06227325 A9=120.118052 A10=119.93385689 A11=112.0144233 A12=112.62810638 A13=112.62810638 D1=-179.7038895 D2=-0.03500422 D3=0.1338052 D4=-0.06322301 D5=-179.81029551 D6=-179.78827422 D7=179.8708455 D8=-179.68899199 D9=-179.90810537 D10=-90.18201478 D11=27.31759275 D12=152.31837769 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C7H7Cl1\BESSELMAN\21-Jan-202 1\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=dimethylsulfoxide) G eom=Connectivity\\C7H7Cl benzyl chlorid in DMSO Cs\\0,1\C,-0.000000000 6,0.,0.\C,-0.0000000003,0.,1.496584085\C,1.208911372,0.,2.2067825473\C ,1.2096311363,-0.0062148653,3.6018939699\C,0.0000373652,-0.011761969,4 .3020192266\C,-1.2095672357,-0.0139000969,3.6018939703\C,-1.2088869724 ,-0.0076807841,2.2067825477\H,-2.1508052962,-0.0108666371,1.6637736694 \H,-2.1520368173,-0.0233098651,4.1420679219\H,0.0000594776,-0.01872257 11,5.3884683912\H,2.1521414805,-0.0096364899,4.1420679211\H,2.15083092 57,0.0027986625,1.6637736687\Cl,-0.0054728226,1.7227641871,-0.69654994 94\H,0.8933879778,-0.4614593687,-0.4191398119\H,-0.8904380784,-0.46712 61699,-0.4191398116\\Version=ES64L-G16RevC.01\State=1-A'\HF=-731.16571 63\RMSD=4.549e-09\RMSF=5.023e-05\Dipole=0.0032015,-1.0077904,0.7042278 \Quadrupole=3.4486522,-3.9710262,0.5223739,0.0235708,-0.0116075,3.6538 582\PG=CS [SG(C3H1Cl1),X(C4H6)]\\@ The archive entry for this job was punched. I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 2 minutes 36.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.8 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 10:18:25 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/557191/Gau-1120.chk" -------------------------------- C7H7Cl benzyl chlorid in DMSO Cs -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000000006,0.,0. C,0,-0.0000000003,0.,1.496584085 C,0,1.208911372,0.,2.2067825473 C,0,1.2096311363,-0.0062148653,3.6018939699 C,0,0.0000373652,-0.011761969,4.3020192266 C,0,-1.2095672357,-0.0139000969,3.6018939703 C,0,-1.2088869724,-0.0076807841,2.2067825477 H,0,-2.1508052962,-0.0108666371,1.6637736694 H,0,-2.1520368173,-0.0233098651,4.1420679219 H,0,0.0000594776,-0.0187225711,5.3884683912 H,0,2.1521414805,-0.0096364899,4.1420679211 H,0,2.1508309257,0.0027986625,1.6637736687 Cl,0,-0.0054728226,1.7227641871,-0.6965499494 H,0,0.8933879778,-0.4614593687,-0.4191398119 H,0,-0.8904380784,-0.4671261699,-0.4191398116 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4966 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.8583 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0894 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4021 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4021 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3951 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0872 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3976 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0863 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3976 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3951 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0863 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 112.0144 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 112.6281 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 112.6281 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 104.5311 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 104.5311 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 109.9163 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4329 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4329 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.1331 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.4622 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.6039 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.9339 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0337 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.848 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1181 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8749 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.0623 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.0623 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0337 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1181 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.848 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.4622 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.6039 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.9339 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -90.182 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 90.182 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 27.3176 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) -152.3184 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 152.3184 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,7) -27.3176 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.7039 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) 0.1696 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.0632 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,12) 179.8103 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 179.7039 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -0.1696 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.0632 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -179.8103 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.035 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 179.7883 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) -179.9081 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) -0.0848 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.1338 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 179.8708 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -179.689 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,10) 0.048 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.1338 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 179.689 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -179.8708 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -0.048 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) 0.035 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 179.9081 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,2) -179.7883 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,8) 0.0848 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 -0.000000 -0.000000 0.000000 2 6 0 -0.000000 -0.000000 1.496584 3 6 0 1.208911 0.000000 2.206783 4 6 0 1.209631 -0.006215 3.601894 5 6 0 0.000037 -0.011762 4.302019 6 6 0 -1.209567 -0.013900 3.601894 7 6 0 -1.208887 -0.007681 2.206783 8 1 0 -2.150805 -0.010867 1.663774 9 1 0 -2.152037 -0.023310 4.142068 10 1 0 0.000059 -0.018723 5.388468 11 1 0 2.152141 -0.009636 4.142068 12 1 0 2.150831 0.002799 1.663774 13 17 0 -0.005473 1.722764 -0.696550 14 1 0 0.893388 -0.461459 -0.419140 15 1 0 -0.890438 -0.467126 -0.419140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496584 0.000000 3 C 2.516219 1.402087 0.000000 4 C 3.799590 2.428081 1.395125 0.000000 5 C 4.302035 2.805460 2.418994 1.397613 0.000000 6 C 3.799590 2.428081 2.792054 2.419211 1.397613 7 C 2.516219 1.402087 2.417811 2.792054 2.418994 8 H 2.719232 2.157321 3.403333 3.879287 3.403890 9 H 4.667819 3.410336 3.878382 3.404834 2.158041 10 H 5.388501 3.891929 3.403645 2.157561 1.086471 11 H 4.667819 3.410336 2.152929 1.086336 2.158041 12 H 2.719232 2.157321 1.087235 2.154588 3.403890 13 Cl 1.858259 2.788868 3.587755 4.789829 5.290964 14 H 1.089387 2.163581 2.684766 4.059060 4.825935 15 H 1.089387 2.163581 3.394251 4.559763 4.825935 6 7 8 9 10 6 C 0.000000 7 C 1.395125 0.000000 8 H 2.154588 1.087235 0.000000 9 H 1.086336 2.152929 2.478326 0.000000 10 H 2.157561 3.403645 4.301120 2.486977 0.000000 11 H 3.404834 3.878382 4.965611 4.304200 2.486977 12 H 3.879287 3.403333 4.301658 4.965611 4.301120 13 Cl 4.789829 3.587755 3.630297 5.573933 6.329317 14 H 4.559763 3.394251 3.716003 5.501927 5.892569 15 H 4.059060 2.684766 2.476939 4.753233 5.892569 11 12 13 14 15 11 H 0.000000 12 H 2.478326 0.000000 13 Cl 5.573933 3.630297 0.000000 14 H 4.753233 2.476939 2.378180 0.000000 15 H 5.501927 3.716003 2.378180 1.783835 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 -0.432517 -1.646820 -0.000000 2 6 0 -0.425847 -0.150251 -0.000000 3 6 0 -0.426523 0.559958 1.208905 4 6 0 -0.426523 1.955083 1.209605 5 6 0 -0.425107 2.655209 0.000000 6 6 0 -0.426523 1.955083 -1.209605 7 6 0 -0.426523 0.559958 -1.208905 8 1 0 -0.429136 0.016955 -2.150829 9 1 0 -0.430531 2.495280 -2.152100 10 1 0 -0.427227 3.741678 0.000000 11 1 0 -0.430531 2.495280 2.152100 12 1 0 -0.429136 0.016955 2.150829 13 17 0 1.287135 -2.351040 -0.000000 14 1 0 -0.898675 -2.063887 0.891918 15 1 0 -0.898675 -2.063887 -0.891918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1551539 0.9710677 0.8717682 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 53 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 387.5731167185 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.432517 -1.646820 -0.000000 2 C 2 1.9255 1.100 -0.425847 -0.150251 -0.000000 3 C 3 1.9255 1.100 -0.426523 0.559958 1.208905 4 C 4 1.9255 1.100 -0.426523 1.955083 1.209605 5 C 5 1.9255 1.100 -0.425107 2.655209 0.000000 6 C 6 1.9255 1.100 -0.426523 1.955083 -1.209605 7 C 7 1.9255 1.100 -0.426523 0.559958 -1.208905 8 H 8 1.4430 1.100 -0.429136 0.016955 -2.150829 9 H 9 1.4430 1.100 -0.430531 2.495280 -2.152100 10 H 10 1.4430 1.100 -0.427227 3.741678 0.000000 11 H 11 1.4430 1.100 -0.430531 2.495280 2.152100 12 H 12 1.4430 1.100 -0.429136 0.016955 2.150829 13 Cl 13 1.9735 1.100 1.287135 -2.351040 -0.000000 14 H 14 1.4430 1.100 -0.898675 -2.063887 0.891918 15 H 15 1.4430 1.100 -0.898675 -2.063887 -0.891918 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 4.78D-04 NBF= 85 53 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 85 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/557191/Gau-1120.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') Keep R1 ints in memory in symmetry-blocked form, NReq=69106787. 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 4.33D-15 for 1320. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 923 120. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1320. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 994 347. Error on total polarization charges = 0.00939 SCF Done: E(RB3LYP) = -731.165716288 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 138 NOA= 33 NOB= 33 NVA= 105 NVB= 105 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= 46.8260, EpsInf= 2.0079) 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= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=69113095. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.05D-14 3.03D-09 XBig12= 1.16D+02 7.08D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.05D-14 3.03D-09 XBig12= 1.80D+01 1.05D+00. 33 vectors produced by pass 2 Test12= 1.05D-14 3.03D-09 XBig12= 2.65D-01 8.73D-02. 33 vectors produced by pass 3 Test12= 1.05D-14 3.03D-09 XBig12= 1.06D-03 4.08D-03. 33 vectors produced by pass 4 Test12= 1.05D-14 3.03D-09 XBig12= 1.74D-06 1.52D-04. 31 vectors produced by pass 5 Test12= 1.05D-14 3.03D-09 XBig12= 1.78D-09 5.99D-06. 6 vectors produced by pass 6 Test12= 1.05D-14 3.03D-09 XBig12= 1.53D-12 1.74D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 3.03D-09 XBig12= 1.49D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 204 with 33 vectors. Isotropic polarizability for W= 0.000000 101.47 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.53571 -10.25109 -10.20826 -10.19794 -10.19793 Alpha occ. eigenvalues -- -10.19689 -10.19586 -10.19572 -9.45207 -7.21569 Alpha occ. eigenvalues -- -7.20640 -7.20632 -0.87094 -0.83839 -0.76298 Alpha occ. eigenvalues -- -0.75073 -0.67599 -0.61196 -0.58886 -0.51809 Alpha occ. eigenvalues -- -0.47710 -0.46675 -0.42973 -0.42707 -0.41864 Alpha occ. eigenvalues -- -0.41676 -0.36396 -0.35696 -0.34745 -0.30347 Alpha occ. eigenvalues -- -0.30112 -0.25756 -0.25405 Alpha virt. eigenvalues -- -0.03265 -0.00774 0.03874 0.09123 0.11833 Alpha virt. eigenvalues -- 0.12850 0.15833 0.16449 0.17230 0.18778 Alpha virt. eigenvalues -- 0.19553 0.22864 0.30198 0.31060 0.31936 Alpha virt. eigenvalues -- 0.33492 0.38457 0.42957 0.43126 0.45938 Alpha virt. eigenvalues -- 0.47452 0.50838 0.52083 0.53820 0.54703 Alpha virt. eigenvalues -- 0.56071 0.58883 0.59061 0.59383 0.60465 Alpha virt. eigenvalues -- 0.61921 0.62214 0.64472 0.65106 0.69569 Alpha virt. eigenvalues -- 0.69579 0.73462 0.77548 0.82409 0.83436 Alpha virt. eigenvalues -- 0.84258 0.85161 0.86491 0.87342 0.88456 Alpha virt. eigenvalues -- 0.90400 0.92293 0.92734 0.94022 0.98357 Alpha virt. eigenvalues -- 0.99541 1.03767 1.09086 1.10432 1.15710 Alpha virt. eigenvalues -- 1.17647 1.20352 1.24474 1.25184 1.36799 Alpha virt. eigenvalues -- 1.41107 1.43691 1.43843 1.46749 1.47356 Alpha virt. eigenvalues -- 1.48927 1.50489 1.78525 1.79057 1.81931 Alpha virt. eigenvalues -- 1.86140 1.88395 1.89985 1.91252 1.96735 Alpha virt. eigenvalues -- 2.03700 2.05382 2.07219 2.13394 2.15690 Alpha virt. eigenvalues -- 2.15780 2.22198 2.26778 2.30228 2.32557 Alpha virt. eigenvalues -- 2.34827 2.39982 2.56431 2.56787 2.64845 Alpha virt. eigenvalues -- 2.71196 2.72953 2.73016 2.76546 2.85997 Alpha virt. eigenvalues -- 3.04216 3.39999 4.07586 4.10273 4.10794 Alpha virt. eigenvalues -- 4.17900 4.30335 4.32074 4.38564 4.68646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.316877 0.328464 -0.060430 0.006367 0.000348 0.006367 2 C 0.328464 4.691629 0.544122 -0.022941 -0.034239 -0.022941 3 C -0.060430 0.544122 4.957070 0.527479 -0.037221 -0.045005 4 C 0.006367 -0.022941 0.527479 4.878505 0.544201 -0.028320 5 C 0.000348 -0.034239 -0.037221 0.544201 4.868871 0.544201 6 C 0.006367 -0.022941 -0.045005 -0.028320 0.544201 4.878505 7 C -0.060430 0.544122 -0.040422 -0.045005 -0.037221 0.527479 8 H -0.009203 -0.043778 0.005581 0.000301 0.004589 -0.041703 9 H -0.000185 0.003675 0.000771 0.004359 -0.041218 0.361400 10 H 0.000007 0.000649 0.004585 -0.041496 0.362774 -0.041496 11 H -0.000185 0.003675 -0.038543 0.361400 -0.041218 0.004359 12 H -0.009203 -0.043778 0.360026 -0.041703 0.004589 0.000301 13 Cl 0.207099 -0.062657 -0.000796 -0.000297 0.000056 -0.000297 14 H 0.361220 -0.027760 -0.003833 0.000067 0.000011 -0.000163 15 H 0.361220 -0.027760 0.003937 -0.000163 0.000011 0.000067 7 8 9 10 11 12 1 C -0.060430 -0.009203 -0.000185 0.000007 -0.000185 -0.009203 2 C 0.544122 -0.043778 0.003675 0.000649 0.003675 -0.043778 3 C -0.040422 0.005581 0.000771 0.004585 -0.038543 0.360026 4 C -0.045005 0.000301 0.004359 -0.041496 0.361400 -0.041703 5 C -0.037221 0.004589 -0.041218 0.362774 -0.041218 0.004589 6 C 0.527479 -0.041703 0.361400 -0.041496 0.004359 0.000301 7 C 4.957070 0.360026 -0.038543 0.004585 0.000771 0.005581 8 H 0.360026 0.570551 -0.005115 -0.000163 0.000016 -0.000156 9 H -0.038543 -0.005115 0.566887 -0.005149 -0.000169 0.000016 10 H 0.004585 -0.000163 -0.005149 0.568039 -0.005149 -0.000163 11 H 0.000771 0.000016 -0.000169 -0.005149 0.566887 -0.005115 12 H 0.005581 -0.000156 0.000016 -0.000163 -0.005115 0.570551 13 Cl -0.000796 0.000870 0.000004 -0.000000 0.000004 0.000870 14 H 0.003937 0.000082 0.000002 -0.000000 -0.000005 0.004641 15 H -0.003833 0.004641 -0.000005 -0.000000 0.000002 0.000082 13 14 15 1 C 0.207099 0.361220 0.361220 2 C -0.062657 -0.027760 -0.027760 3 C -0.000796 -0.003833 0.003937 4 C -0.000297 0.000067 -0.000163 5 C 0.000056 0.000011 0.000011 6 C -0.000297 -0.000163 0.000067 7 C -0.000796 0.003937 -0.003833 8 H 0.000870 0.000082 0.004641 9 H 0.000004 0.000002 -0.000005 10 H -0.000000 -0.000000 -0.000000 11 H 0.000004 -0.000005 0.000002 12 H 0.000870 0.004641 0.000082 13 Cl 17.098965 -0.045833 -0.045833 14 H -0.045833 0.514648 -0.028224 15 H -0.045833 -0.028224 0.514648 Mulliken charges: 1 1 C -0.448334 2 C 0.169514 3 C -0.177322 4 C -0.142754 5 C -0.138532 6 C -0.142754 7 C -0.177322 8 H 0.153463 9 H 0.153271 10 H 0.152978 11 H 0.153271 12 H 0.153463 13 Cl -0.151360 14 H 0.221210 15 H 0.221210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005915 2 C 0.169514 3 C -0.023860 4 C 0.010517 5 C 0.014446 6 C 0.010517 7 C -0.023860 13 Cl -0.151360 APT charges: 1 1 C 0.755907 2 C -0.110449 3 C -0.018070 4 C -0.034646 5 C -0.001191 6 C -0.034646 7 C -0.018070 8 H 0.027642 9 H 0.022453 10 H 0.022286 11 H 0.022453 12 H 0.027642 13 Cl -0.585537 14 H -0.037888 15 H -0.037888 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.680132 2 C -0.110449 3 C 0.009572 4 C -0.012193 5 C 0.021095 6 C -0.012193 7 C 0.009572 13 Cl -0.585537 Electronic spatial extent (au): = 1298.8715 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5536 Y= 1.8014 Z= -0.0000 Tot= 3.1250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9407 YY= -51.9846 ZZ= -48.0047 XY= 4.9413 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2973 YY= 0.6587 ZZ= 4.6387 XY= 4.9413 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.4074 YYY= 22.5461 ZZZ= -0.0000 XYY= -12.2446 XXY= -6.0038 XXZ= 0.0000 XZZ= -2.4556 YZZ= 2.1438 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.1752 YYYY= -1138.4358 ZZZZ= -285.7293 XXXY= 160.3052 XXXZ= 0.0000 YYYX= 172.1074 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -246.9088 XXZZ= -96.5194 YYZZ= -229.9855 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 53.0308 N-N= 3.875731167185D+02 E-N=-2.496037783453D+03 KE= 7.270553027546D+02 Symmetry A' KE= 5.992243505683D+02 Symmetry A" KE= 1.278309521863D+02 Exact polarizability: 57.244 -14.314 137.745 -0.000 0.000 109.431 Approx polarizability: 69.742 -13.354 159.088 -0.000 -0.000 137.159 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 --- -12.7036 -8.2760 -0.0008 0.0025 0.0041 5.0118 Low frequencies --- 51.3311 109.5373 270.1552 Diagonal vibrational polarizability: 11.7973979 17.0929430 25.7727578 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 -- 51.2482 109.5372 270.1550 Red. masses -- 4.1870 6.9651 5.8234 Frc consts -- 0.0065 0.0492 0.2504 IR Inten -- 2.4211 2.6552 6.9777 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 -0.23 -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 -0.27 0.14 0.05 0.23 -0.10 -0.00 0.01 -0.08 -0.00 10 1 0.00 -0.00 0.13 0.54 -0.11 -0.00 -0.55 -0.11 0.00 11 1 0.27 -0.14 0.05 0.23 -0.10 0.00 0.01 -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 -- 332.5780 415.7062 476.6198 Red. masses -- 2.2383 2.9480 4.1392 Frc consts -- 0.1459 0.3002 0.5540 IR Inten -- 1.8197 0.0018 4.1806 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 0.12 -0.00 2 6 -0.00 0.00 -0.15 0.00 0.00 -0.00 0.31 0.06 0.00 3 6 -0.00 -0.06 -0.12 0.21 -0.00 -0.00 -0.04 -0.04 0.04 4 6 -0.00 -0.08 0.01 -0.21 -0.00 0.00 -0.14 -0.06 0.04 5 6 0.00 0.00 0.06 0.00 -0.00 0.00 0.21 -0.12 -0.00 6 6 0.00 0.08 0.01 0.21 0.00 0.00 -0.14 -0.06 -0.04 7 6 0.00 0.06 -0.12 -0.21 0.00 -0.00 -0.04 -0.04 -0.04 8 1 0.00 0.14 -0.17 -0.46 0.00 -0.00 -0.28 -0.10 -0.00 9 1 0.00 0.16 0.06 0.44 0.00 0.00 -0.39 -0.01 -0.01 10 1 0.00 0.00 0.13 0.00 -0.00 0.00 0.37 -0.12 0.00 11 1 -0.00 -0.16 0.06 -0.44 -0.00 0.00 -0.39 -0.01 0.01 12 1 -0.00 -0.14 -0.17 0.46 -0.00 -0.00 -0.28 -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 -0.00 0.06 0.21 -0.01 15 1 -0.24 -0.30 0.46 -0.01 0.01 -0.00 0.06 0.21 0.01 7 8 9 A' A" A' Frequencies -- 559.7415 633.6678 637.5374 Red. masses -- 5.8997 6.3256 4.7258 Frc consts -- 1.0891 1.4965 1.1317 IR Inten -- 52.1361 0.1466 141.9147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.37 -0.00 -0.00 0.00 -0.04 0.46 -0.04 -0.00 2 6 -0.14 0.24 0.00 0.00 -0.00 -0.14 -0.09 0.01 -0.00 3 6 -0.04 -0.02 0.15 0.00 0.24 -0.20 -0.11 -0.00 -0.00 4 6 0.07 -0.07 0.14 -0.00 0.26 0.24 0.10 -0.00 0.00 5 6 -0.10 -0.29 -0.00 0.00 -0.00 0.14 -0.14 -0.01 0.00 6 6 0.07 -0.07 -0.14 0.00 -0.26 0.24 0.10 -0.00 -0.00 7 6 -0.04 -0.02 -0.15 -0.00 -0.24 -0.20 -0.11 -0.00 0.00 8 1 0.09 -0.22 -0.03 -0.00 -0.10 -0.28 0.15 -0.01 0.01 9 1 0.24 0.10 -0.04 -0.00 -0.12 0.32 0.46 -0.00 -0.00 10 1 -0.14 -0.29 0.00 0.00 -0.00 -0.29 -0.04 -0.01 -0.00 11 1 0.24 0.10 0.04 0.00 0.12 0.32 0.46 -0.00 0.00 12 1 0.09 -0.22 0.03 0.00 0.10 -0.28 0.15 -0.01 -0.01 13 17 0.07 -0.05 0.00 0.00 -0.00 -0.00 -0.13 0.02 -0.00 14 1 0.00 0.33 0.01 -0.06 -0.02 -0.09 0.33 -0.01 -0.05 15 1 0.00 0.33 -0.01 0.06 0.02 -0.09 0.33 -0.01 0.05 10 11 12 A' A' A' Frequencies -- 711.7066 783.9263 825.1021 Red. masses -- 1.7641 2.0328 4.3004 Frc consts -- 0.5265 0.7360 1.7249 IR Inten -- 50.0747 11.5423 15.6065 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 -0.09 0.06 0.00 0.06 0.29 -0.00 2 6 -0.12 0.01 0.00 0.20 -0.02 -0.00 -0.15 -0.01 0.00 3 6 0.07 0.00 0.01 -0.08 -0.02 -0.04 0.03 -0.07 -0.15 4 6 -0.14 0.00 0.01 -0.00 -0.03 -0.05 0.00 -0.12 -0.20 5 6 0.07 -0.01 0.00 -0.11 0.05 0.00 0.06 0.14 0.00 6 6 -0.14 0.00 -0.01 -0.00 -0.03 0.05 0.00 -0.12 0.20 7 6 0.07 0.00 -0.01 -0.08 -0.02 0.04 0.03 -0.07 0.15 8 1 0.51 -0.01 -0.00 0.09 0.01 0.03 0.07 -0.01 0.13 9 1 0.20 0.02 -0.00 0.53 -0.10 0.02 -0.24 -0.35 0.07 10 1 0.57 -0.01 0.00 0.50 0.05 0.00 -0.28 0.13 0.00 11 1 0.20 0.02 0.00 0.53 -0.10 -0.02 -0.24 -0.35 -0.07 12 1 0.51 -0.01 0.00 0.09 0.01 -0.03 0.07 -0.01 -0.13 13 17 -0.01 -0.00 -0.00 0.02 0.00 -0.00 0.00 -0.01 0.00 14 1 0.03 -0.02 -0.01 -0.10 0.11 0.02 0.07 0.29 0.00 15 1 0.03 -0.02 0.01 -0.10 0.11 -0.02 0.07 0.29 -0.00 13 14 15 A" A" A' Frequencies -- 862.5510 922.9967 939.4320 Red. masses -- 1.2488 1.5466 1.4025 Frc consts -- 0.5474 0.7763 0.7293 IR Inten -- 0.0096 0.0067 1.2238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.03 0.01 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.07 0.00 -0.00 3 6 0.08 0.00 0.00 0.00 0.00 -0.06 0.10 -0.00 -0.00 4 6 0.07 0.00 0.00 0.01 -0.03 -0.02 -0.01 -0.00 -0.01 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.10 0.00 -0.00 6 6 -0.07 -0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.00 0.01 7 6 -0.08 -0.00 0.00 -0.00 -0.00 -0.06 0.10 -0.00 0.00 8 1 0.51 -0.00 0.00 0.01 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 0.58 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 -0.01 -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 -0.51 -0.37 -0.24 0.05 -0.02 -0.00 15 1 -0.02 -0.01 0.01 0.51 0.37 -0.24 0.05 -0.02 0.00 16 17 18 A" A' A' Frequencies -- 978.0840 1008.2731 1016.9478 Red. masses -- 1.3570 1.2693 6.2280 Frc consts -- 0.7648 0.7603 3.7949 IR Inten -- 0.0112 0.0498 0.6233 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 0.01 -0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.00 3 6 -0.09 -0.00 0.00 -0.03 -0.00 0.01 0.00 -0.19 0.35 4 6 0.09 0.00 0.00 0.08 0.00 -0.00 -0.01 -0.03 -0.06 5 6 0.00 -0.00 -0.00 -0.09 0.01 0.00 0.01 0.38 0.00 6 6 -0.09 -0.00 0.00 0.08 0.00 0.00 -0.01 -0.03 0.06 7 6 0.09 0.00 0.00 -0.03 -0.00 -0.01 0.00 -0.19 -0.35 8 1 -0.47 0.00 0.00 0.26 -0.01 -0.01 -0.02 -0.15 -0.39 9 1 0.51 -0.01 -0.00 -0.50 0.00 0.00 0.05 0.01 0.06 10 1 -0.00 -0.00 -0.01 0.58 0.01 0.00 -0.06 0.39 0.00 11 1 -0.51 0.01 -0.00 -0.50 0.00 -0.00 0.05 0.01 -0.06 12 1 0.47 -0.00 0.00 0.26 -0.01 0.01 -0.02 -0.15 0.39 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 0.00 -0.01 0.00 -0.00 0.02 -0.02 -0.01 15 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 -0.02 0.01 19 20 21 A' A" A" Frequencies -- 1055.5692 1110.9314 1181.5025 Red. masses -- 2.2311 1.5422 1.0864 Frc consts -- 1.4647 1.1214 0.8935 IR Inten -- 2.1390 8.1601 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.00 -0.00 0.00 -0.04 0.00 0.00 -0.01 2 6 -0.00 -0.03 -0.00 0.00 -0.00 0.06 -0.00 -0.00 -0.05 3 6 0.00 -0.05 -0.07 -0.00 0.10 -0.05 0.00 0.03 0.03 4 6 -0.00 0.02 0.19 0.00 -0.05 -0.06 -0.00 -0.02 0.00 5 6 -0.00 0.15 -0.00 -0.00 -0.00 0.09 0.00 -0.00 -0.01 6 6 -0.00 0.02 -0.19 -0.00 0.05 -0.06 0.00 0.02 0.00 7 6 0.00 -0.05 0.07 0.00 -0.10 -0.05 -0.00 -0.03 0.03 8 1 -0.01 -0.34 0.23 -0.01 -0.43 0.13 -0.00 -0.21 0.13 9 1 -0.00 -0.32 -0.40 0.00 0.27 0.06 0.00 0.07 0.03 10 1 0.00 0.16 -0.00 0.00 -0.00 0.53 -0.00 -0.00 0.02 11 1 -0.00 -0.32 0.40 -0.00 -0.27 0.06 -0.00 -0.07 0.03 12 1 -0.01 -0.34 -0.23 0.01 0.43 0.13 0.00 0.21 0.13 13 17 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 14 1 -0.00 0.04 0.00 0.21 -0.10 0.02 -0.43 0.50 0.02 15 1 -0.00 0.04 -0.00 -0.21 0.10 0.02 0.43 -0.50 0.02 22 23 24 A" A' A' Frequencies -- 1189.2964 1210.1528 1240.3092 Red. masses -- 1.0908 1.1324 2.9919 Frc consts -- 0.9091 0.9770 2.7118 IR Inten -- 0.0080 0.5290 22.1836 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 -0.15 -0.00 2 6 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.02 0.36 0.00 3 6 0.00 0.00 -0.00 -0.00 0.05 0.03 -0.00 0.06 -0.00 4 6 -0.00 0.03 -0.02 0.00 -0.04 0.03 -0.00 -0.08 -0.07 5 6 0.00 -0.00 0.06 0.00 -0.01 -0.00 0.00 0.02 0.00 6 6 0.00 -0.03 -0.02 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 0.06 0.00 8 1 0.00 0.11 -0.07 0.00 0.44 -0.26 0.00 -0.31 0.23 9 1 -0.00 -0.42 -0.24 -0.00 -0.42 -0.24 0.00 -0.35 -0.08 10 1 -0.00 -0.00 0.68 -0.00 -0.01 -0.00 -0.00 0.01 0.00 11 1 0.00 0.42 -0.24 -0.00 -0.42 0.24 0.00 -0.35 0.08 12 1 -0.00 -0.11 -0.07 0.00 0.44 0.26 0.00 -0.31 -0.23 13 17 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 -0.06 0.08 0.00 0.02 -0.01 0.01 0.07 -0.35 -0.04 15 1 0.06 -0.08 0.00 0.02 -0.01 -0.01 0.07 -0.35 0.04 25 26 27 A' A" A" Frequencies -- 1305.8621 1358.2773 1370.0762 Red. masses -- 1.1981 5.6881 1.3002 Frc consts -- 1.2037 6.1829 1.4380 IR Inten -- 90.7871 0.8928 0.9284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 0.00 -0.00 -0.05 0.00 -0.00 -0.02 2 6 0.03 -0.04 0.00 -0.00 0.00 0.31 -0.00 0.00 0.08 3 6 -0.00 -0.01 -0.01 0.00 -0.21 -0.12 0.00 0.07 0.02 4 6 -0.00 0.01 0.01 -0.00 0.23 -0.14 -0.00 0.01 -0.02 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.25 0.00 -0.00 -0.07 6 6 -0.00 0.01 -0.01 0.00 -0.23 -0.14 0.00 -0.01 -0.02 7 6 -0.00 -0.01 0.01 -0.00 0.21 -0.12 -0.00 -0.07 0.02 8 1 0.02 0.02 -0.01 0.00 -0.05 0.03 -0.00 0.46 -0.28 9 1 0.00 0.04 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 -0.21 -0.00 -0.00 0.32 11 1 0.00 0.04 -0.01 -0.00 -0.29 0.16 -0.00 -0.31 0.16 12 1 0.02 0.02 0.01 -0.00 0.05 0.03 0.00 -0.46 -0.28 13 17 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.55 -0.43 0.06 -0.14 0.36 0.05 -0.05 0.14 0.02 15 1 0.55 -0.43 -0.06 0.14 -0.36 0.05 0.05 -0.14 0.02 28 29 30 A" A' A' Frequencies -- 1500.9551 1508.9455 1544.4849 Red. masses -- 2.2160 1.1186 2.2262 Frc consts -- 2.9415 1.5006 3.1289 IR Inten -- 11.2714 2.5717 4.9128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.04 -0.04 -0.09 -0.00 -0.01 -0.03 0.00 2 6 -0.00 0.00 -0.17 -0.01 0.02 0.00 0.00 0.14 -0.00 3 6 -0.00 -0.09 0.06 0.00 0.01 0.00 0.00 -0.07 -0.10 4 6 0.00 0.14 0.01 -0.00 -0.00 -0.00 -0.00 -0.12 0.11 5 6 -0.00 -0.00 -0.13 -0.00 0.00 0.00 0.00 0.11 0.00 6 6 -0.00 -0.14 0.01 -0.00 -0.00 0.00 -0.00 -0.12 -0.11 7 6 0.00 0.09 0.06 0.00 0.01 -0.00 0.00 -0.07 0.10 8 1 0.00 -0.14 0.21 -0.00 -0.03 0.01 -0.00 0.42 -0.16 9 1 0.00 0.28 0.27 -0.00 -0.01 -0.00 0.00 0.44 0.20 10 1 0.00 -0.00 0.63 0.00 0.00 -0.00 -0.00 0.13 -0.00 11 1 -0.00 -0.28 0.27 -0.00 -0.01 0.00 0.00 0.44 -0.20 12 1 -0.00 0.14 0.21 -0.00 -0.03 -0.01 -0.00 0.42 0.16 13 17 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.03 -0.16 -0.02 0.36 0.43 0.43 0.01 -0.03 0.01 15 1 -0.03 0.16 -0.02 0.36 0.43 -0.43 0.01 -0.03 -0.01 31 32 33 A" A' A' Frequencies -- 1641.4744 1660.0395 3131.1804 Red. masses -- 5.5076 5.5567 1.0578 Frc consts -- 8.7435 9.0220 6.1102 IR Inten -- 0.5269 1.5234 18.1816 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 -0.31 0.00 -0.22 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.10 0.19 -0.00 0.30 0.09 -0.00 -0.00 0.00 4 6 0.00 0.07 -0.20 0.00 -0.27 0.07 -0.00 0.00 0.00 5 6 -0.00 0.00 0.36 -0.00 0.14 -0.00 -0.00 0.00 0.00 6 6 -0.00 -0.07 -0.20 0.00 -0.27 -0.07 -0.00 0.00 -0.00 7 6 0.00 -0.10 0.19 -0.00 0.30 -0.09 -0.00 -0.00 -0.00 8 1 0.00 0.30 -0.03 0.00 -0.32 0.27 0.00 0.01 0.01 9 1 -0.00 0.24 -0.05 0.00 0.23 0.23 0.00 0.00 0.00 10 1 -0.00 0.00 -0.49 0.00 0.15 0.00 0.00 -0.00 -0.00 11 1 0.00 -0.24 -0.05 0.00 0.23 -0.23 0.00 0.00 -0.00 12 1 -0.00 -0.30 -0.03 0.00 -0.32 -0.27 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 0.01 -0.02 -0.29 -0.27 0.59 15 1 -0.03 0.15 -0.03 -0.01 0.01 0.02 -0.29 -0.27 -0.59 34 35 36 A' A" A" Frequencies -- 3186.5271 3188.4906 3196.6321 Red. masses -- 1.0861 1.0883 1.1121 Frc consts -- 6.4977 6.5191 6.6954 IR Inten -- 6.7986 4.1680 5.8330 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 0.25 0.43 0.00 0.31 0.55 -0.00 0.02 0.05 9 1 -0.00 0.21 -0.37 -0.00 0.15 -0.26 -0.00 0.02 -0.03 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 -0.26 0.00 -0.02 -0.03 12 1 0.00 0.25 -0.43 -0.00 -0.31 0.55 0.00 -0.02 0.05 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 0.02 -0.05 -0.29 -0.27 0.58 15 1 0.01 0.01 0.01 -0.03 -0.02 -0.05 0.29 0.27 0.58 37 38 39 A' A" A' Frequencies -- 3197.0746 3206.2112 3215.8929 Red. masses -- 1.0905 1.0942 1.0980 Frc consts -- 6.5673 6.6274 6.6903 IR Inten -- 15.9071 53.6888 23.9261 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 0.03 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 -0.03 -0.00 -0.02 -0.02 0.00 0.01 0.02 8 1 0.00 0.22 0.39 0.00 0.15 0.26 -0.00 -0.11 -0.18 9 1 0.00 -0.11 0.19 0.00 -0.32 0.55 -0.00 0.26 -0.45 10 1 -0.00 0.70 -0.00 0.00 -0.00 -0.00 -0.00 0.61 0.00 11 1 0.00 -0.11 -0.19 -0.00 0.32 0.55 -0.00 0.26 0.45 12 1 0.00 0.22 -0.39 -0.00 -0.15 0.26 -0.00 -0.11 0.18 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 0.01 15 1 0.00 0.01 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 -- 434.337996 1858.512306 2070.207727 X -0.311423 0.000000 0.950271 Y 0.950271 0.000000 0.311423 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19942 0.04660 0.04184 Rotational constants (GHZ): 4.15515 0.97107 0.87177 Zero-point vibrational energy 315429.5 (Joules/Mol) 75.38946 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.73 157.60 388.69 478.51 598.11 (Kelvin) 685.75 805.34 911.71 917.27 1023.99 1127.90 1187.14 1241.02 1327.99 1351.63 1407.24 1450.68 1463.16 1518.73 1598.38 1699.92 1711.13 1741.14 1784.53 1878.84 1954.26 1971.23 2159.54 2171.04 2222.17 2361.72 2388.43 4505.07 4584.70 4587.53 4599.24 4599.88 4613.02 4626.95 Zero-point correction= 0.120141 (Hartree/Particle) Thermal correction to Energy= 0.127062 Thermal correction to Enthalpy= 0.128006 Thermal correction to Gibbs Free Energy= 0.087651 Sum of electronic and zero-point Energies= -731.045576 Sum of electronic and thermal Energies= -731.038654 Sum of electronic and thermal Enthalpies= -731.037710 Sum of electronic and thermal Free Energies= -731.078065 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.733 25.767 84.935 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.407 Rotational 0.889 2.981 28.904 Vibrational 77.955 19.806 15.624 Vibration 1 0.596 1.977 4.769 Vibration 2 0.606 1.942 3.277 Vibration 3 0.674 1.728 1.595 Vibration 4 0.715 1.610 1.248 Vibration 5 0.779 1.436 0.907 Vibration 6 0.833 1.302 0.719 Vibration 7 0.915 1.118 0.524 Q Log10(Q) Ln(Q) Total Bot 0.482339D-40 -40.316647 -92.832511 Total V=0 0.879459D+15 14.944215 34.410328 Vib (Bot) 0.187444D-53 -53.727128 -123.711285 Vib (Bot) 1 0.403326D+01 0.605656 1.394575 Vib (Bot) 2 0.186997D+01 0.271835 0.625924 Vib (Bot) 3 0.715315D+00 -0.145503 -0.335032 Vib (Bot) 4 0.560918D+00 -0.251101 -0.578181 Vib (Bot) 5 0.423770D+00 -0.372870 -0.858566 Vib (Bot) 6 0.351917D+00 -0.453560 -1.044361 Vib (Bot) 7 0.277738D+00 -0.556365 -1.281078 Vib (V=0) 0.341770D+02 1.533734 3.531554 Vib (V=0) 1 0.456413D+01 0.659358 1.518229 Vib (V=0) 2 0.243567D+01 0.386618 0.890220 Vib (V=0) 3 0.137274D+01 0.137588 0.316809 Vib (V=0) 4 0.125142D+01 0.097402 0.224277 Vib (V=0) 5 0.115542D+01 0.062741 0.144467 Vib (V=0) 6 0.111143D+01 0.045882 0.105646 Vib (V=0) 7 0.107196D+01 0.030179 0.069489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.556073D+08 7.745132 17.833825 Rotational 0.462753D+06 5.665349 13.044949 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000244 0.000076779 0.000008892 2 6 0.000000177 -0.000055587 -0.000051264 3 6 0.000032068 0.000037388 0.000056118 4 6 -0.000148649 0.000043464 0.000066040 5 6 0.000000186 -0.000058474 -0.000108982 6 6 0.000148370 0.000044408 0.000066040 7 6 -0.000032305 0.000037184 0.000056118 8 1 -0.000003560 -0.000001437 -0.000051187 9 1 -0.000050924 -0.000020978 -0.000007198 10 1 -0.000000027 0.000008594 -0.000002652 11 1 0.000051056 -0.000020655 -0.000007198 12 1 0.000003569 -0.000001414 -0.000051187 13 17 0.000000084 -0.000026402 0.000029035 14 1 0.000042901 -0.000031299 -0.000001287 15 1 -0.000042701 -0.000031571 -0.000001287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148649 RMS 0.000050230 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075986 RMS 0.000025213 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 --- 0.00172 0.01566 0.01733 0.01773 0.02093 Eigenvalues --- 0.02372 0.02516 0.02689 0.02789 0.02828 Eigenvalues --- 0.04963 0.07916 0.10965 0.11417 0.11725 Eigenvalues --- 0.12093 0.12493 0.13038 0.14059 0.18242 Eigenvalues --- 0.18300 0.19007 0.19486 0.19619 0.20085 Eigenvalues --- 0.29074 0.32414 0.35239 0.35687 0.35809 Eigenvalues --- 0.36088 0.36150 0.36204 0.36386 0.41850 Eigenvalues --- 0.41895 0.46900 0.47167 0.51070 Angle between quadratic step and forces= 52.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039412 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.36D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82813 -0.00004 0.00000 -0.00004 -0.00004 2.82810 R2 3.51160 -0.00004 0.00000 -0.00038 -0.00038 3.51122 R3 2.05864 0.00005 0.00000 0.00015 0.00015 2.05879 R4 2.05864 0.00005 0.00000 0.00015 0.00015 2.05879 R5 2.64956 -0.00000 0.00000 0.00003 0.00003 2.64959 R6 2.64956 -0.00000 0.00000 0.00003 0.00003 2.64959 R7 2.63641 0.00000 0.00000 0.00001 0.00001 2.63642 R8 2.05458 0.00003 0.00000 0.00008 0.00008 2.05465 R9 2.64111 -0.00008 0.00000 -0.00019 -0.00019 2.64092 R10 2.05288 0.00004 0.00000 0.00012 0.00012 2.05299 R11 2.64111 -0.00008 0.00000 -0.00019 -0.00019 2.64092 R12 2.05313 -0.00000 0.00000 0.00000 0.00000 2.05313 R13 2.63641 0.00000 0.00000 0.00001 0.00001 2.63642 R14 2.05288 0.00004 0.00000 0.00012 0.00012 2.05299 R15 2.05458 0.00003 0.00000 0.00008 0.00008 2.05465 A1 1.95502 -0.00003 0.00000 -0.00007 -0.00007 1.95495 A2 1.96573 -0.00002 0.00000 -0.00018 -0.00018 1.96555 A3 1.96573 -0.00002 0.00000 -0.00018 -0.00018 1.96555 A4 1.82441 0.00003 0.00000 0.00025 0.00025 1.82466 A5 1.82441 0.00003 0.00000 0.00025 0.00025 1.82466 A6 1.91840 0.00002 0.00000 -0.00002 -0.00002 1.91839 A7 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A8 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A9 2.07927 -0.00000 0.00000 0.00001 0.00001 2.07928 A10 2.10246 -0.00002 0.00000 -0.00006 -0.00006 2.10240 A11 2.08748 -0.00004 0.00000 -0.00031 -0.00031 2.08717 A12 2.09324 0.00005 0.00000 0.00037 0.00037 2.09361 A13 2.09498 0.00001 0.00000 0.00002 0.00002 2.09500 A14 2.09174 -0.00004 0.00000 -0.00027 -0.00027 2.09147 A15 2.09646 0.00003 0.00000 0.00025 0.00025 2.09671 A16 2.09221 0.00002 0.00000 0.00008 0.00008 2.09229 A17 2.09548 -0.00001 0.00000 -0.00004 -0.00004 2.09544 A18 2.09548 -0.00001 0.00000 -0.00004 -0.00004 2.09544 A19 2.09498 0.00001 0.00000 0.00002 0.00002 2.09500 A20 2.09646 0.00003 0.00000 0.00025 0.00025 2.09671 A21 2.09174 -0.00004 0.00000 -0.00027 -0.00027 2.09147 A22 2.10246 -0.00002 0.00000 -0.00006 -0.00006 2.10240 A23 2.08748 -0.00004 0.00000 -0.00031 -0.00031 2.08717 A24 2.09324 0.00005 0.00000 0.00037 0.00037 2.09361 D1 -1.57397 0.00000 0.00000 0.00013 0.00013 -1.57384 D2 1.57397 -0.00000 0.00000 -0.00013 -0.00013 1.57384 D3 0.47678 0.00001 0.00000 0.00029 0.00029 0.47707 D4 -2.65846 -0.00000 0.00000 0.00002 0.00002 -2.65844 D5 2.65846 0.00000 0.00000 -0.00002 -0.00002 2.65844 D6 -0.47678 -0.00001 0.00000 -0.00029 -0.00029 -0.47707 D7 -3.13642 0.00001 0.00000 0.00049 0.00049 -3.13594 D8 0.00296 -0.00000 0.00000 0.00003 0.00003 0.00299 D9 -0.00110 0.00002 0.00000 0.00075 0.00075 -0.00035 D10 3.13828 0.00001 0.00000 0.00030 0.00030 3.13858 D11 3.13642 -0.00001 0.00000 -0.00049 -0.00049 3.13594 D12 -0.00296 0.00000 0.00000 -0.00003 -0.00003 -0.00299 D13 0.00110 -0.00002 0.00000 -0.00075 -0.00075 0.00035 D14 -3.13828 -0.00001 0.00000 -0.00030 -0.00030 -3.13858 D15 -0.00061 -0.00000 0.00000 -0.00005 -0.00005 -0.00066 D16 3.13790 -0.00002 0.00000 -0.00075 -0.00075 3.13715 D17 -3.13999 0.00001 0.00000 0.00041 0.00041 -3.13958 D18 -0.00148 -0.00001 0.00000 -0.00029 -0.00029 -0.00177 D19 0.00234 -0.00002 0.00000 -0.00066 -0.00066 0.00167 D20 3.13934 -0.00001 0.00000 -0.00018 -0.00018 3.13916 D21 -3.13616 0.00000 0.00000 0.00004 0.00004 -3.13612 D22 0.00084 0.00001 0.00000 0.00052 0.00052 0.00136 D23 -0.00234 0.00002 0.00000 0.00066 0.00066 -0.00167 D24 3.13616 -0.00000 0.00000 -0.00004 -0.00004 3.13612 D25 -3.13934 0.00001 0.00000 0.00018 0.00018 -3.13916 D26 -0.00084 -0.00001 0.00000 -0.00052 -0.00052 -0.00136 D27 0.00061 0.00000 0.00000 0.00005 0.00005 0.00066 D28 3.13999 -0.00001 0.00000 -0.00041 -0.00041 3.13958 D29 -3.13790 0.00002 0.00000 0.00075 0.00075 -3.13715 D30 0.00148 0.00001 0.00000 0.00029 0.00029 0.00177 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001354 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-1.613595D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4966 -DE/DX = 0.0 ! ! R2 R(1,13) 1.8583 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4021 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4021 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3951 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0872 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3976 -DE/DX = -0.0001 ! ! R10 R(4,11) 1.0863 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3976 -DE/DX = -0.0001 ! ! R12 R(5,10) 1.0865 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3951 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0863 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.0144 -DE/DX = 0.0 ! ! A2 A(2,1,14) 112.6281 -DE/DX = 0.0 ! ! A3 A(2,1,15) 112.6281 -DE/DX = 0.0 ! ! A4 A(13,1,14) 104.5311 -DE/DX = 0.0 ! ! A5 A(13,1,15) 104.5311 -DE/DX = 0.0 ! ! A6 A(14,1,15) 109.9163 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4329 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4329 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.1331 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4622 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.6039 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.9339 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 120.0337 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.848 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1181 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8749 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0623 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0623 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0337 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1181 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.848 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.4622 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.6039 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.9339 -DE/DX = 0.0001 ! ! D1 D(13,1,2,3) -90.182 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 90.182 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 27.3176 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) -152.3184 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 152.3184 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -27.3176 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.7039 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.1696 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.0632 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.8103 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.7039 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.1696 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0632 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.8103 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.035 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.7883 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.9081 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.0848 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.1338 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.8708 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -179.689 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.048 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.1338 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.689 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.8708 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.048 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.035 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.9081 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.7883 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.0848 -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 0.122947D+01 0.312499D+01 0.104238D+02 x 0.320151D-02 0.813744D-02 0.271436D-01 y -0.100779D+01 -0.256155D+01 -0.854440D+01 z 0.704227D+00 0.178997D+01 0.597069D+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 0.101474D+03 0.150369D+02 0.167308D+02 aniso 0.749496D+02 0.111064D+02 0.123575D+02 xx 0.109431D+03 0.162160D+02 0.180427D+02 yx 0.165374D+00 0.245059D-01 0.272665D-01 yy 0.573742D+02 0.850197D+01 0.945972D+01 zx 0.466094D-01 0.690680D-02 0.768486D-02 zy -0.146720D+02 -0.217416D+01 -0.241908D+01 zz 0.137616D+03 0.203926D+02 0.226899D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 0.00000000 6 -0.00736443 2.31821363 1.61993009 6 2.27364236 3.42141375 2.39461078 6 2.26812148 5.57572060 3.91433538 6 -0.02112903 6.65111045 4.67480410 6 -2.30350088 5.56119762 3.91433538 6 -2.29533433 3.40689917 2.39461078 1 -4.07263044 2.55991254 1.80714789 1 -4.08718483 6.38532639 4.50896762 1 -0.02645132 8.32648947 5.86157872 1 4.04653334 6.41116532 4.50896762 1 4.05628391 2.58573622 1.80714789 17 -0.00249628 0.78579344 -3.42255273 1 1.68913038 -1.14645360 0.26551365 1 -1.68181232 -1.15716230 0.26551365 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.122947D+01 0.312499D+01 0.104238D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.122947D+01 0.312499D+01 0.104238D+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 0.101474D+03 0.150369D+02 0.167308D+02 aniso 0.749496D+02 0.111064D+02 0.123575D+02 xx 0.109431D+03 0.162161D+02 0.180428D+02 yx 0.378653D-01 0.561105D-02 0.624314D-02 yy 0.975120D+02 0.144498D+02 0.160776D+02 zx -0.135710D+00 -0.201102D-01 -0.223756D-01 zy 0.427197D+02 0.633040D+01 0.704352D+01 zz 0.974780D+02 0.144447D+02 0.160719D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C7H7Cl1\BESSELMAN\21-Jan-202 1\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C7H7Cl benzyl chlorid in DMSO Cs\\0,1\C,-0.0000000006,0.,0.\C,-0. 0000000003,0.,1.496584085\C,1.208911372,0.,2.2067825473\C,1.2096311363 ,-0.0062148653,3.6018939699\C,0.0000373652,-0.011761969,4.3020192266\C ,-1.2095672357,-0.0139000969,3.6018939703\C,-1.2088869724,-0.007680784 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BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 11 minutes 4.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 10:19:21 2021.