Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/512779/Gau-26669.inp" -scrdir="/scratch/webmo-13362/512779/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26670. 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 30-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6GB --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; -------------------------------------- C4H9Cl tert-butyl chloride scan in H2O -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 Cl 1 B13 2 A12 3 D11 0 Variables: B1 1.53609 B2 1.09479 B3 1.09479 B4 1.09603 B5 1.53609 B6 1.09479 B7 1.09603 B8 1.09479 B9 1.53609 B10 1.09479 B11 1.09479 B12 1.09603 B13 1.76 A1 111.00957 A2 111.00957 A3 109.40591 A4 110.58153 A5 111.00957 A6 109.40591 A7 111.00957 A8 110.58153 A9 111.00957 A10 111.00957 A11 109.40591 A12 108.3367 D1 120.90384 D2 -119.54808 D3 -179.03806 D4 179.03806 D5 -61.41386 D6 58.13423 D7 58.13423 D8 -179.03806 D9 -58.13423 D10 61.41386 D11 -60.45192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 estimate D2E/DX2 ! ! R2 R(1,6) 1.5361 estimate D2E/DX2 ! ! R3 R(1,10) 1.5361 estimate D2E/DX2 ! ! R4 R(1,14) 1.76 estimate D2E/DX2 ! ! R5 R(2,3) 1.0948 estimate D2E/DX2 ! ! R6 R(2,4) 1.0948 estimate D2E/DX2 ! ! R7 R(2,5) 1.096 estimate D2E/DX2 ! ! R8 R(6,7) 1.0948 estimate D2E/DX2 ! ! R9 R(6,8) 1.096 estimate D2E/DX2 ! ! R10 R(6,9) 1.0948 estimate D2E/DX2 ! ! R11 R(10,11) 1.0948 estimate D2E/DX2 ! ! R12 R(10,12) 1.0948 estimate D2E/DX2 ! ! R13 R(10,13) 1.096 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.5815 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.5815 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.3367 estimate D2E/DX2 ! ! A4 A(6,1,10) 110.5815 estimate D2E/DX2 ! ! A5 A(6,1,14) 108.3367 estimate D2E/DX2 ! ! A6 A(10,1,14) 108.3367 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.0096 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.0096 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4059 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.605 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.3664 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.3664 estimate D2E/DX2 ! ! A13 A(1,6,7) 111.0096 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4059 estimate D2E/DX2 ! ! A15 A(1,6,9) 111.0096 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.3664 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.605 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.3664 estimate D2E/DX2 ! ! A19 A(1,10,11) 111.0096 estimate D2E/DX2 ! ! A20 A(1,10,12) 111.0096 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4059 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.605 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.3664 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.3664 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.0381 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -58.1342 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 61.4139 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 58.1342 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 179.0381 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -61.4139 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.4519 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 60.4519 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 179.0381 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -61.4139 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 58.1342 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -58.1342 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 61.4139 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -179.0381 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 60.4519 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 180.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -60.4519 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -179.0381 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -58.1342 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 61.4139 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 58.1342 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 179.0381 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -61.4139 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.4519 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.4519 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.536086 3 1 0 1.022005 0.000000 1.928592 4 1 0 -0.524900 0.876912 1.928592 5 1 0 -0.509806 -0.899317 1.900252 6 6 0 -1.437839 0.024142 -0.539995 7 1 0 -1.445779 0.041436 -1.634616 8 1 0 -1.967813 -0.874836 -0.204950 9 1 0 -1.980316 0.901349 -0.172867 10 6 0 0.759187 -1.221310 -0.539995 11 1 0 0.778103 -1.219241 -1.634616 12 1 0 1.790472 -1.236240 -0.172867 13 1 0 0.260030 -2.137758 -0.204950 14 17 0 0.823880 1.453355 -0.553697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536086 0.000000 3 H 2.182650 1.094786 0.000000 4 H 2.182650 1.094786 1.778171 0.000000 5 H 2.163245 1.096033 1.776518 1.776518 0.000000 6 C 1.536086 2.525485 3.485017 2.766694 2.769265 7 H 2.182650 3.485017 4.334527 3.773922 3.775758 8 H 2.163245 2.769265 3.775758 3.114902 2.560910 9 H 2.182650 2.766694 3.773922 2.556357 3.114902 10 C 1.536086 2.525485 2.766694 3.485017 2.769265 11 H 2.182650 3.485017 3.773922 4.334527 3.775758 12 H 2.182650 2.766694 2.556357 3.773922 3.114902 13 H 2.163245 2.769265 3.114902 3.775758 2.560910 14 Cl 1.760000 2.675483 2.883271 2.883271 3.651800 6 7 8 9 10 6 C 0.000000 7 H 1.094786 0.000000 8 H 1.096033 1.776518 0.000000 9 H 1.094786 1.778171 1.776518 0.000000 10 C 2.525485 2.766694 2.769265 3.485017 0.000000 11 H 2.766694 2.556357 3.114902 3.773922 1.094786 12 H 3.485017 3.773922 3.775758 4.334527 1.094786 13 H 2.769265 3.114902 2.560910 3.775758 1.096033 14 Cl 2.675483 2.883271 3.651800 2.883271 2.675483 11 12 13 14 11 H 0.000000 12 H 1.778171 0.000000 13 H 1.776518 1.776518 0.000000 14 Cl 2.883271 2.883271 3.651800 0.000000 Stoichiometry C4H9Cl Framework group C3V[C3(CCl),3SGV(CH),X(H6)] Deg. of freedom 8 Full point group C3V NOp 6 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 0.000000 0.000000 -0.314284 2 6 0 0.000000 1.458090 -0.797538 3 1 0 -0.889085 1.989227 -0.442606 4 1 0 0.889085 1.989227 -0.442606 5 1 0 0.000000 1.478542 -1.893380 6 6 0 1.262743 -0.729045 -0.797538 7 1 0 1.278178 -1.764584 -0.442606 8 1 0 1.280455 -0.739271 -1.893380 9 1 0 2.167264 -0.224643 -0.442606 10 6 0 -1.262743 -0.729045 -0.797538 11 1 0 -1.278178 -1.764584 -0.442606 12 1 0 -2.167264 -0.224643 -0.442606 13 1 0 -1.280455 -0.739271 -1.893380 14 17 0 -0.000000 -0.000000 1.445715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5181881 3.0795853 3.0795853 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 242.5802980102 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000000 0.000000 -0.314284 2 C 2 1.9255 1.100 0.000000 1.458090 -0.797538 3 H 3 1.4430 1.100 -0.889085 1.989227 -0.442606 4 H 4 1.4430 1.100 0.889085 1.989227 -0.442606 5 H 5 1.4430 1.100 0.000000 1.478542 -1.893380 6 C 6 1.9255 1.100 1.262743 -0.729045 -0.797538 7 H 7 1.4430 1.100 1.278178 -1.764584 -0.442606 8 H 8 1.4430 1.100 1.280455 -0.739271 -1.893380 9 H 9 1.4430 1.100 2.167264 -0.224643 -0.442606 10 C 10 1.9255 1.100 -1.262743 -0.729045 -0.797538 11 H 11 1.4430 1.100 -1.278178 -1.764584 -0.442606 12 H 12 1.4430 1.100 -2.167264 -0.224643 -0.442606 13 H 13 1.4430 1.100 -1.280455 -0.739271 -1.893380 14 Cl 14 1.9735 1.100 -0.000000 -0.000000 1.445715 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.78D-03 NBF= 61 36 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 61 36 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 (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=22380549. 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= 3460428. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1070. Iteration 1 A*A^-1 deviation from orthogonality is 1.30D-15 for 1073 1033. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1070. Iteration 1 A^-1*A deviation from orthogonality is 9.85D-16 for 812 639. Error on total polarization charges = 0.00891 SCF Done: E(RB3LYP) = -618.059280855 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (?A) (?A) (?A) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (?A) (?A) (?A) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -101.53124 -10.25299 -10.18192 -10.18192 -10.18188 Alpha occ. eigenvalues -- -9.44920 -7.21243 -7.20350 -7.20350 -0.88081 Alpha occ. eigenvalues -- -0.76219 -0.69441 -0.69439 -0.55093 -0.46701 Alpha occ. eigenvalues -- -0.44989 -0.44988 -0.40023 -0.40021 -0.37177 Alpha occ. eigenvalues -- -0.35882 -0.35090 -0.35089 -0.29365 -0.29364 Alpha virt. eigenvalues -- 0.04431 0.08717 0.14680 0.14822 0.14824 Alpha virt. eigenvalues -- 0.16105 0.16105 0.19109 0.19110 0.20962 Alpha virt. eigenvalues -- 0.22171 0.22463 0.22463 0.36782 0.43274 Alpha virt. eigenvalues -- 0.46800 0.46800 0.49968 0.49971 0.53774 Alpha virt. eigenvalues -- 0.53775 0.56881 0.67391 0.68217 0.68219 Alpha virt. eigenvalues -- 0.72052 0.72053 0.74517 0.86101 0.88274 Alpha virt. eigenvalues -- 0.88274 0.89442 0.90164 0.90165 0.91610 Alpha virt. eigenvalues -- 0.93221 0.94019 0.94019 0.98182 0.98443 Alpha virt. eigenvalues -- 0.98445 1.05515 1.05517 1.20621 1.43170 Alpha virt. eigenvalues -- 1.43172 1.46345 1.46347 1.63501 1.71641 Alpha virt. eigenvalues -- 1.83480 1.83480 1.94932 1.95004 1.95005 Alpha virt. eigenvalues -- 2.08191 2.08193 2.12082 2.23128 2.24020 Alpha virt. eigenvalues -- 2.24021 2.25714 2.46280 2.48691 2.48691 Alpha virt. eigenvalues -- 2.67657 2.67658 4.11649 4.28463 4.28466 Alpha virt. eigenvalues -- 4.30752 4.56017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973098 0.371409 -0.031920 -0.031920 -0.026738 0.371409 2 C 0.371409 5.155945 0.372000 0.372000 0.364913 -0.060214 3 H -0.031920 0.372000 0.549484 -0.027960 -0.027175 0.005277 4 H -0.031920 0.372000 -0.027960 0.549484 -0.027175 -0.004373 5 H -0.026738 0.364913 -0.027175 -0.027175 0.549772 -0.003615 6 C 0.371409 -0.060214 0.005277 -0.004373 -0.003615 5.155945 7 H -0.031920 0.005277 -0.000179 -0.000048 -0.000037 0.372000 8 H -0.026738 -0.003615 -0.000037 -0.000061 0.002200 0.364913 9 H -0.031920 -0.004373 -0.000048 0.003849 -0.000061 0.372000 10 C 0.371409 -0.060214 -0.004373 0.005277 -0.003615 -0.060214 11 H -0.031920 0.005277 -0.000048 -0.000179 -0.000037 -0.004373 12 H -0.031920 -0.004373 0.003849 -0.000048 -0.000061 0.005277 13 H -0.026738 -0.003615 -0.000061 -0.000037 0.002200 -0.003615 14 Cl 0.242271 -0.078656 -0.000397 -0.000397 0.005754 -0.078656 7 8 9 10 11 12 1 C -0.031920 -0.026738 -0.031920 0.371409 -0.031920 -0.031920 2 C 0.005277 -0.003615 -0.004373 -0.060214 0.005277 -0.004373 3 H -0.000179 -0.000037 -0.000048 -0.004373 -0.000048 0.003849 4 H -0.000048 -0.000061 0.003849 0.005277 -0.000179 -0.000048 5 H -0.000037 0.002200 -0.000061 -0.003615 -0.000037 -0.000061 6 C 0.372000 0.364913 0.372000 -0.060214 -0.004373 0.005277 7 H 0.549484 -0.027175 -0.027960 -0.004373 0.003849 -0.000048 8 H -0.027175 0.549772 -0.027175 -0.003615 -0.000061 -0.000037 9 H -0.027960 -0.027175 0.549484 0.005277 -0.000048 -0.000179 10 C -0.004373 -0.003615 0.005277 5.155945 0.372000 0.372000 11 H 0.003849 -0.000061 -0.000048 0.372000 0.549484 -0.027960 12 H -0.000048 -0.000037 -0.000179 0.372000 -0.027960 0.549484 13 H -0.000061 0.002200 -0.000037 0.364913 -0.027175 -0.027175 14 Cl -0.000397 0.005754 -0.000397 -0.078656 -0.000397 -0.000397 13 14 1 C -0.026738 0.242271 2 C -0.003615 -0.078656 3 H -0.000061 -0.000397 4 H -0.000037 -0.000397 5 H 0.002200 0.005754 6 C -0.003615 -0.078656 7 H -0.000061 -0.000397 8 H 0.002200 0.005754 9 H -0.000037 -0.000397 10 C 0.364913 -0.078656 11 H -0.027175 -0.000397 12 H -0.027175 -0.000397 13 H 0.549772 0.005754 14 Cl 0.005754 17.086218 Mulliken charges: 1 1 C -0.057864 2 C -0.431762 3 H 0.161588 4 H 0.161588 5 H 0.163674 6 C -0.431762 7 H 0.161588 8 H 0.163674 9 H 0.161588 10 C -0.431762 11 H 0.161588 12 H 0.161588 13 H 0.163674 14 Cl -0.107401 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057864 2 C 0.055088 6 C 0.055088 10 C 0.055088 14 Cl -0.107401 Electronic spatial extent (au): = 562.3884 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.6408 Tot= 2.6408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8597 YY= -38.8597 ZZ= -40.7739 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6381 YY= 0.6381 ZZ= -1.2761 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -1.0281 ZZZ= -0.1941 XYY= 0.0000 XXY= 1.0281 XXZ= 0.9739 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.9739 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.9749 YYYY= -214.9749 ZZZZ= -299.5745 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1875 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.6583 XXZZ= -91.7447 YYZZ= -91.7447 XXYZ= 0.1875 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.425802980102D+02 E-N=-1.943430278937D+03 KE= 6.151296853552D+02 Symmetry A' KE= 5.261762066010D+02 Symmetry A" KE= 8.895347875413D+01 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 -0.017461759 -0.030803212 0.011747671 2 6 -0.000007595 -0.000013398 -0.000408800 3 1 -0.000137284 -0.000023067 0.000026362 4 1 0.000050716 -0.000129641 0.000026362 5 1 0.000050067 0.000088320 0.000092615 6 6 0.000390179 -0.000017872 0.000149888 7 1 -0.000079410 -0.000029378 0.000112297 8 1 -0.000081397 0.000104317 -0.000081412 9 1 -0.000017438 -0.000124211 -0.000055830 10 6 -0.000215730 0.000325606 0.000149888 11 1 0.000015577 -0.000083225 0.000112297 12 1 -0.000097621 -0.000078757 -0.000055830 13 1 0.000131313 -0.000016264 -0.000081412 14 17 0.017460383 0.030800783 -0.011734094 ------------------------------------------------------------------- Cartesian Forces: Max 0.030803212 RMS 0.008141169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037299359 RMS 0.004663222 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00289 0.00289 0.00289 0.04385 0.05469 Eigenvalues --- 0.05469 0.05469 0.05664 0.05664 0.05664 Eigenvalues --- 0.06726 0.06726 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17973 0.17973 0.28869 0.28869 Eigenvalues --- 0.28869 0.29539 0.34125 0.34125 0.34125 Eigenvalues --- 0.34265 0.34265 0.34265 0.34265 0.34265 Eigenvalues --- 0.34265 RFO step: Lambda=-4.63920040D-03 EMin= 2.88605071D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01507435 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.01D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90278 -0.00026 0.00000 -0.00090 -0.00091 2.90188 R2 2.90278 -0.00024 0.00000 -0.00083 -0.00091 2.90188 R3 2.90278 -0.00024 0.00000 -0.00083 -0.00091 2.90188 R4 3.32592 0.03730 0.00000 0.12432 0.12432 3.45024 R5 2.06885 -0.00012 0.00000 -0.00034 -0.00034 2.06850 R6 2.06885 -0.00012 0.00000 -0.00034 -0.00034 2.06850 R7 2.07120 -0.00007 0.00000 -0.00019 -0.00019 2.07101 R8 2.06885 -0.00011 0.00000 -0.00032 -0.00034 2.06850 R9 2.07120 -0.00007 0.00000 -0.00021 -0.00019 2.07101 R10 2.06885 -0.00011 0.00000 -0.00032 -0.00034 2.06850 R11 2.06885 -0.00011 0.00000 -0.00032 -0.00034 2.06850 R12 2.06885 -0.00011 0.00000 -0.00032 -0.00034 2.06850 R13 2.07120 -0.00007 0.00000 -0.00021 -0.00019 2.07101 A1 1.93001 -0.00002 0.00000 -0.00030 -0.00032 1.92969 A2 1.93001 -0.00002 0.00000 -0.00030 -0.00032 1.92969 A3 1.89083 0.00002 0.00000 0.00030 0.00034 1.89117 A4 1.93001 0.00000 0.00000 -0.00017 -0.00032 1.92969 A5 1.89083 0.00001 0.00000 0.00025 0.00034 1.89117 A6 1.89083 0.00001 0.00000 0.00025 0.00034 1.89117 A7 1.93748 0.00006 0.00000 0.00040 0.00040 1.93788 A8 1.93748 0.00006 0.00000 0.00040 0.00040 1.93788 A9 1.90949 0.00014 0.00000 0.00083 0.00083 1.91033 A10 1.89551 -0.00006 0.00000 -0.00035 -0.00035 1.89516 A11 1.89135 -0.00011 0.00000 -0.00067 -0.00067 1.89068 A12 1.89135 -0.00011 0.00000 -0.00067 -0.00067 1.89068 A13 1.93748 0.00007 0.00000 0.00045 0.00040 1.93788 A14 1.90949 0.00016 0.00000 0.00096 0.00083 1.91033 A15 1.93748 0.00007 0.00000 0.00040 0.00040 1.93788 A16 1.89135 -0.00012 0.00000 -0.00072 -0.00067 1.89068 A17 1.89551 -0.00007 0.00000 -0.00037 -0.00035 1.89516 A18 1.89135 -0.00012 0.00000 -0.00078 -0.00067 1.89068 A19 1.93748 0.00007 0.00000 0.00045 0.00040 1.93788 A20 1.93748 0.00007 0.00000 0.00040 0.00040 1.93788 A21 1.90949 0.00016 0.00000 0.00096 0.00083 1.91033 A22 1.89551 -0.00007 0.00000 -0.00037 -0.00035 1.89516 A23 1.89135 -0.00012 0.00000 -0.00072 -0.00067 1.89068 A24 1.89135 -0.00012 0.00000 -0.00078 -0.00067 1.89068 D1 -3.12480 -0.00001 0.00000 -0.00036 -0.00047 -3.12528 D2 -1.01463 -0.00001 0.00000 -0.00027 -0.00038 -1.01502 D3 1.07187 -0.00001 0.00000 -0.00032 -0.00043 1.07145 D4 1.01463 0.00001 0.00000 0.00027 0.00038 1.01502 D5 3.12480 0.00001 0.00000 0.00036 0.00047 3.12528 D6 -1.07187 0.00001 0.00000 0.00032 0.00043 -1.07145 D7 -1.05509 -0.00000 0.00000 -0.00005 -0.00005 -1.05513 D8 1.05509 0.00000 0.00000 0.00005 0.00005 1.05513 D9 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D10 3.12480 0.00002 0.00000 0.00070 0.00047 3.12528 D11 -1.07187 0.00002 0.00000 0.00070 0.00043 -1.07145 D12 1.01463 0.00002 0.00000 0.00060 0.00038 1.01502 D13 -1.01463 -0.00001 0.00000 -0.00001 -0.00038 -1.01502 D14 1.07187 -0.00001 0.00000 -0.00000 -0.00043 1.07145 D15 -3.12480 -0.00002 0.00000 -0.00011 -0.00047 -3.12528 D16 1.05509 0.00000 0.00000 0.00036 0.00005 1.05513 D17 3.14159 0.00000 0.00000 0.00036 0.00000 3.14159 D18 -1.05509 -0.00000 0.00000 0.00025 -0.00005 -1.05513 D19 -3.12480 -0.00002 0.00000 -0.00070 -0.00047 -3.12528 D20 -1.01463 -0.00002 0.00000 -0.00060 -0.00038 -1.01502 D21 1.07187 -0.00002 0.00000 -0.00070 -0.00043 1.07145 D22 1.01463 0.00001 0.00000 0.00001 0.00038 1.01502 D23 3.12480 0.00002 0.00000 0.00011 0.00047 3.12528 D24 -1.07187 0.00001 0.00000 0.00000 0.00043 -1.07145 D25 -1.05509 -0.00000 0.00000 -0.00036 -0.00005 -1.05513 D26 1.05509 0.00000 0.00000 -0.00025 0.00005 1.05513 D27 3.14159 -0.00000 0.00000 -0.00036 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.037299 0.000450 NO RMS Force 0.004663 0.000300 NO Maximum Displacement 0.095922 0.001800 NO RMS Displacement 0.015097 0.001200 NO Predicted change in Energy=-2.355461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002021 -0.003565 0.001358 2 6 0 -0.002276 -0.004016 1.536964 3 1 0 1.019338 -0.004178 1.929984 4 1 0 -0.527115 0.872477 1.929984 5 1 0 -0.511946 -0.903093 1.901611 6 6 0 -1.439506 0.020116 -0.538237 7 1 0 -1.448066 0.037251 -1.632674 8 1 0 -1.969879 -0.878613 -0.203483 9 1 0 -1.982446 0.896913 -0.171352 10 6 0 0.756589 -1.224808 -0.538237 11 1 0 0.775687 -1.223352 -1.632674 12 1 0 1.787760 -1.240346 -0.171352 13 1 0 0.257850 -2.141471 -0.203483 14 17 0 0.852654 1.504115 -0.573035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535606 0.000000 3 H 2.182378 1.094605 0.000000 4 H 2.182378 1.094605 1.777651 0.000000 5 H 2.163362 1.095934 1.775862 1.775862 0.000000 6 C 1.535606 2.524415 3.484052 2.766060 2.768671 7 H 2.182378 3.484052 4.333859 3.773365 3.775147 8 H 2.163362 2.768671 3.775147 3.114413 2.560778 9 H 2.182378 2.766060 3.773365 2.556208 3.114413 10 C 1.535606 2.524415 2.766060 3.484052 2.768671 11 H 2.182378 3.484052 3.773365 4.333859 3.775147 12 H 2.182378 2.766060 2.556208 3.773365 3.114413 13 H 2.163362 2.768671 3.114413 3.775147 2.560778 14 Cl 1.825786 2.730835 2.927087 2.927087 3.712231 6 7 8 9 10 6 C 0.000000 7 H 1.094605 0.000000 8 H 1.095934 1.775862 0.000000 9 H 1.094605 1.777651 1.775862 0.000000 10 C 2.524415 2.766060 2.768671 3.484052 0.000000 11 H 2.766060 2.556208 3.114413 3.773365 1.094605 12 H 3.484052 3.773365 3.775147 4.333859 1.094605 13 H 2.768671 3.114413 2.560778 3.775147 1.095934 14 Cl 2.730835 2.927087 3.712231 2.927087 2.730835 11 12 13 14 11 H 0.000000 12 H 1.777651 0.000000 13 H 1.775862 1.775862 0.000000 14 Cl 2.927087 2.927087 3.712231 0.000000 Stoichiometry C4H9Cl Framework group C3V[C3(CCl),3SGV(CH),X(H6)] Deg. of freedom 8 Full point group C3V NOp 6 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 0.000000 0.000000 -0.336417 2 6 0 0.000000 1.457472 -0.820011 3 1 0 -0.888825 1.988991 -0.465558 4 1 0 0.888825 1.988991 -0.465558 5 1 0 0.000000 1.478466 -1.915744 6 6 0 1.262207 -0.728736 -0.820011 7 1 0 1.278104 -1.764241 -0.465558 8 1 0 1.280389 -0.739233 -1.915744 9 1 0 2.166929 -0.224750 -0.465558 10 6 0 -1.262207 -0.728736 -0.820011 11 1 0 -1.278104 -1.764241 -0.465558 12 1 0 -2.166929 -0.224750 -0.465558 13 1 0 -1.280389 -0.739233 -1.915744 14 17 0 -0.000000 -0.000000 1.489369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5211795 2.9664916 2.9664916 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 239.8797253241 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.000000 -0.336417 2 C 2 1.9255 1.100 0.000000 1.457472 -0.820011 3 H 3 1.4430 1.100 -0.888825 1.988991 -0.465558 4 H 4 1.4430 1.100 0.888825 1.988991 -0.465558 5 H 5 1.4430 1.100 0.000000 1.478466 -1.915744 6 C 6 1.9255 1.100 1.262207 -0.728736 -0.820011 7 H 7 1.4430 1.100 1.278104 -1.764241 -0.465558 8 H 8 1.4430 1.100 1.280389 -0.739233 -1.915744 9 H 9 1.4430 1.100 2.166929 -0.224750 -0.465558 10 C 10 1.9255 1.100 -1.262207 -0.728736 -0.820011 11 H 11 1.4430 1.100 -1.278104 -1.764241 -0.465558 12 H 12 1.4430 1.100 -2.166929 -0.224750 -0.465558 13 H 13 1.4430 1.100 -1.280389 -0.739233 -1.915744 14 Cl 14 1.9735 1.100 -0.000000 -0.000000 1.489369 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.84D-03 NBF= 61 36 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 61 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/512779/Gau-26670.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 (A1) (A1) (?A) (?A) (?A) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (?A) (?A) (?A) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=22380549. 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= 3525168. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1072. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 825 608. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 662 497. Error on total polarization charges = 0.00893 SCF Done: E(RB3LYP) = -618.062188107 A.U. after 10 cycles NFock= 10 Conv=0.57D-09 -V/T= 2.0049 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 -0.010913799 -0.019252360 0.007350041 2 6 0.002004095 0.003535300 -0.001729762 3 1 -0.000117524 -0.000087874 0.000190641 4 1 -0.000015038 -0.000145971 0.000190641 5 1 -0.000062169 -0.000109669 -0.000707113 6 6 0.002372199 0.003525223 -0.001209857 7 1 -0.000227978 -0.000089896 0.000032904 8 1 0.000623882 -0.000105784 0.000300990 9 1 -0.000195715 -0.000138169 -0.000051919 10 6 0.001806390 0.003845969 -0.001209857 11 1 0.000039956 -0.000241783 0.000032904 12 1 -0.000018034 -0.000238893 -0.000051919 13 1 -0.000411191 0.000480979 0.000300990 14 17 0.005114927 0.009022926 -0.003438686 ------------------------------------------------------------------- Cartesian Forces: Max 0.019252360 RMS 0.004150695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010927041 RMS 0.001571399 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.91D-03 DEPred=-2.36D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 5.0454D-01 3.7312D-01 Trust test= 1.23D+00 RLast= 1.24D-01 DXMaxT set to 3.73D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00289 0.00289 0.04264 0.05456 Eigenvalues --- 0.05464 0.05464 0.05657 0.05657 0.05657 Eigenvalues --- 0.06723 0.06723 0.15555 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.17966 0.17966 0.21530 0.28869 Eigenvalues --- 0.28869 0.30225 0.34125 0.34125 0.34127 Eigenvalues --- 0.34265 0.34265 0.34265 0.34265 0.34265 Eigenvalues --- 0.34265 RFO step: Lambda=-1.23462926D-03 EMin= 2.88605070D-03 Quartic linear search produced a step of 0.53840. Iteration 1 RMS(Cart)= 0.01317322 RMS(Int)= 0.00040244 Iteration 2 RMS(Cart)= 0.00056933 RMS(Int)= 0.00026385 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00026385 ClnCor: largest displacement from symmetrization is 1.38D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90188 -0.00206 -0.00049 -0.01072 -0.01122 2.89066 R2 2.90188 -0.00203 -0.00049 -0.01063 -0.01122 2.89066 R3 2.90188 -0.00203 -0.00049 -0.01063 -0.01122 2.89066 R4 3.45024 0.01093 0.06693 0.03059 0.09753 3.54776 R5 2.06850 -0.00004 -0.00018 -0.00011 -0.00029 2.06821 R6 2.06850 -0.00004 -0.00018 -0.00011 -0.00029 2.06821 R7 2.07101 -0.00012 -0.00010 -0.00048 -0.00058 2.07043 R8 2.06850 -0.00003 -0.00018 -0.00008 -0.00029 2.06821 R9 2.07101 -0.00012 -0.00010 -0.00050 -0.00058 2.07043 R10 2.06850 -0.00003 -0.00018 -0.00008 -0.00029 2.06821 R11 2.06850 -0.00003 -0.00018 -0.00008 -0.00029 2.06821 R12 2.06850 -0.00003 -0.00018 -0.00008 -0.00029 2.06821 R13 2.07101 -0.00012 -0.00010 -0.00050 -0.00058 2.07043 A1 1.92969 0.00071 -0.00017 0.02425 0.02297 1.95266 A2 1.92969 0.00071 -0.00017 0.02425 0.02297 1.95266 A3 1.89117 -0.00074 0.00018 -0.02533 -0.02471 1.86646 A4 1.92969 0.00073 -0.00017 0.02440 0.02297 1.95266 A5 1.89117 -0.00075 0.00018 -0.02539 -0.02471 1.86646 A6 1.89117 -0.00075 0.00018 -0.02539 -0.02471 1.86646 A7 1.93788 0.00047 0.00021 0.00546 0.00565 1.94354 A8 1.93788 0.00047 0.00021 0.00546 0.00565 1.94354 A9 1.91033 -0.00121 0.00045 -0.01379 -0.01333 1.89700 A10 1.89516 -0.00021 -0.00019 0.00196 0.00172 1.89688 A11 1.89068 0.00025 -0.00036 0.00040 0.00005 1.89073 A12 1.89068 0.00025 -0.00036 0.00040 0.00005 1.89073 A13 1.93788 0.00047 0.00021 0.00552 0.00565 1.94354 A14 1.91033 -0.00119 0.00045 -0.01362 -0.01333 1.89700 A15 1.93788 0.00047 0.00021 0.00545 0.00565 1.94354 A16 1.89068 0.00024 -0.00036 0.00036 0.00005 1.89073 A17 1.89516 -0.00022 -0.00019 0.00192 0.00172 1.89688 A18 1.89068 0.00023 -0.00036 0.00027 0.00005 1.89073 A19 1.93788 0.00047 0.00021 0.00552 0.00565 1.94354 A20 1.93788 0.00047 0.00021 0.00545 0.00565 1.94354 A21 1.91033 -0.00119 0.00045 -0.01362 -0.01333 1.89700 A22 1.89516 -0.00022 -0.00019 0.00192 0.00172 1.89688 A23 1.89068 0.00024 -0.00036 0.00036 0.00005 1.89073 A24 1.89068 0.00023 -0.00036 0.00027 0.00005 1.89073 D1 -3.12528 0.00077 -0.00026 0.02723 0.02698 -3.09830 D2 -1.01502 0.00113 -0.00021 0.03712 0.03695 -0.97806 D3 1.07145 0.00095 -0.00023 0.03218 0.03197 1.10341 D4 1.01502 -0.00113 0.00021 -0.03712 -0.03695 0.97806 D5 3.12528 -0.00077 0.00026 -0.02723 -0.02698 3.09830 D6 -1.07145 -0.00095 0.00023 -0.03218 -0.03197 -1.10341 D7 -1.05513 -0.00018 -0.00002 -0.00495 -0.00499 -1.06012 D8 1.05513 0.00018 0.00002 0.00495 0.00499 1.06012 D9 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D10 3.12528 -0.00077 0.00026 -0.02677 -0.02698 3.09830 D11 -1.07145 -0.00094 0.00023 -0.03163 -0.03197 -1.10341 D12 1.01502 -0.00112 0.00021 -0.03664 -0.03695 0.97806 D13 -1.01502 0.00113 -0.00021 0.03750 0.03695 -0.97806 D14 1.07145 0.00095 -0.00023 0.03264 0.03197 1.10341 D15 -3.12528 0.00077 -0.00026 0.02763 0.02698 -3.09830 D16 1.05513 0.00018 0.00002 0.00537 0.00499 1.06012 D17 3.14159 0.00000 0.00000 0.00051 0.00000 3.14159 D18 -1.05513 -0.00018 -0.00002 -0.00450 -0.00499 -1.06012 D19 -3.12528 0.00077 -0.00026 0.02677 0.02698 -3.09830 D20 -1.01502 0.00112 -0.00021 0.03664 0.03695 -0.97806 D21 1.07145 0.00094 -0.00023 0.03163 0.03197 1.10341 D22 1.01502 -0.00113 0.00021 -0.03750 -0.03695 0.97806 D23 3.12528 -0.00077 0.00026 -0.02763 -0.02698 3.09830 D24 -1.07145 -0.00095 0.00023 -0.03264 -0.03197 -1.10341 D25 -1.05513 -0.00018 -0.00002 -0.00537 -0.00499 -1.06012 D26 1.05513 0.00018 0.00002 0.00450 0.00499 1.06012 D27 3.14159 -0.00000 0.00000 -0.00051 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010927 0.000450 NO RMS Force 0.001571 0.000300 NO Maximum Displacement 0.060847 0.001800 NO RMS Displacement 0.012800 0.001200 NO Predicted change in Energy=-8.157606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020274 -0.035764 0.013625 2 6 0 -0.001891 -0.003336 1.542843 3 1 0 1.022110 -0.000146 1.929148 4 1 0 -0.525080 0.876927 1.929148 5 1 0 -0.509339 -0.898494 1.919119 6 6 0 -1.444865 0.020892 -0.540653 7 1 0 -1.446264 0.041300 -1.634912 8 1 0 -1.985300 -0.873711 -0.212006 9 1 0 -1.980899 0.901371 -0.172894 10 6 0 0.760007 -1.229008 -0.540653 11 1 0 0.778236 -1.219727 -1.634912 12 1 0 1.790791 -1.236729 -0.172894 13 1 0 0.269977 -2.152185 -0.212006 14 17 0 0.858560 1.514533 -0.577004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529672 0.000000 3 H 2.181069 1.094450 0.000000 4 H 2.181069 1.094450 1.778497 0.000000 5 H 2.148114 1.095625 1.775519 1.775519 0.000000 6 C 1.529672 2.534505 3.490892 2.771050 2.787644 7 H 2.181069 3.490892 4.335564 3.774835 3.793702 8 H 2.148114 2.787644 3.793702 3.127542 2.592445 9 H 2.181069 2.771050 3.774835 2.557067 3.127542 10 C 1.529672 2.534505 2.771050 3.490892 2.787644 11 H 2.181069 3.490892 3.774835 4.335564 3.793702 12 H 2.181069 2.771050 2.557067 3.774835 3.127542 13 H 2.148114 2.787644 3.127542 3.793702 2.592445 14 Cl 1.877394 2.745551 2.932882 2.932882 3.731551 6 7 8 9 10 6 C 0.000000 7 H 1.094450 0.000000 8 H 1.095625 1.775519 0.000000 9 H 1.094450 1.778497 1.775519 0.000000 10 C 2.534505 2.771050 2.787644 3.490892 0.000000 11 H 2.771050 2.557067 3.127542 3.774835 1.094450 12 H 3.490892 3.774835 3.793702 4.335564 1.094450 13 H 2.787644 3.127542 2.592445 3.793702 1.095625 14 Cl 2.745551 2.932882 3.731551 2.932882 2.745551 11 12 13 14 11 H 0.000000 12 H 1.778497 0.000000 13 H 1.775519 1.775519 0.000000 14 Cl 2.932882 2.932882 3.731551 0.000000 Stoichiometry C4H9Cl Framework group C3V[C3(CCl),3SGV(CH),X(H6)] Deg. of freedom 8 Full point group C3V NOp 6 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 -0.000000 -0.000000 -0.375178 2 6 0 -0.000000 1.463297 -0.820888 3 1 0 -0.889249 1.989731 -0.460437 4 1 0 0.889249 1.989731 -0.460437 5 1 0 -0.000000 1.496749 -1.916002 6 6 0 1.267252 -0.731649 -0.820888 7 1 0 1.278533 -1.764978 -0.460437 8 1 0 1.296222 -0.748374 -1.916002 9 1 0 2.167782 -0.224754 -0.460437 10 6 0 -1.267252 -0.731649 -0.820888 11 1 0 -1.278533 -1.764978 -0.460437 12 1 0 -2.167782 -0.224754 -0.460437 13 1 0 -1.296222 -0.748374 -1.916002 14 17 0 0.000000 0.000000 1.502216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4890774 2.9302944 2.9302944 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.6841375541 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000000 -0.000000 -0.375178 2 C 2 1.9255 1.100 -0.000000 1.463297 -0.820888 3 H 3 1.4430 1.100 -0.889249 1.989731 -0.460437 4 H 4 1.4430 1.100 0.889249 1.989731 -0.460437 5 H 5 1.4430 1.100 -0.000000 1.496749 -1.916002 6 C 6 1.9255 1.100 1.267252 -0.731649 -0.820888 7 H 7 1.4430 1.100 1.278533 -1.764978 -0.460437 8 H 8 1.4430 1.100 1.296222 -0.748374 -1.916002 9 H 9 1.4430 1.100 2.167782 -0.224754 -0.460437 10 C 10 1.9255 1.100 -1.267252 -0.731649 -0.820888 11 H 11 1.4430 1.100 -1.278533 -1.764978 -0.460437 12 H 12 1.4430 1.100 -2.167782 -0.224754 -0.460437 13 H 13 1.4430 1.100 -1.296222 -0.748374 -1.916002 14 Cl 14 1.9735 1.100 0.000000 0.000000 1.502216 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.91D-03 NBF= 61 36 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 61 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/512779/Gau-26670.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 (A1) (A1) (?A) (?A) (?A) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (?A) (?A) (?A) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=22380549. 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= 3518667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1051. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 758 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1051. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 812 637. Error on total polarization charges = 0.00892 SCF Done: E(RB3LYP) = -618.063214065 A.U. after 10 cycles NFock= 10 Conv=0.95D-09 -V/T= 2.0050 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 -0.001564383 -0.002759631 0.001069434 2 6 0.000672439 0.001186209 -0.001335585 3 1 -0.000239361 -0.000188493 -0.000274836 4 1 -0.000038797 -0.000302189 -0.000274836 5 1 -0.000297234 -0.000524333 0.000460658 6 6 0.001510162 0.001166188 -0.000137940 7 1 0.000162920 -0.000198415 0.000307421 8 1 -0.000573551 -0.000496596 0.000103662 9 1 0.000228740 -0.000301729 0.000132109 10 6 0.000225007 0.001894718 -0.000137940 11 1 -0.000253921 0.000037885 0.000307421 12 1 -0.000376373 0.000041298 0.000132109 13 1 -0.000131519 -0.000747175 0.000103662 14 17 0.000675871 0.001192262 -0.000455338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759631 RMS 0.000801513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001444168 RMS 0.000427033 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-03 DEPred=-8.16D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 6.2750D-01 5.4399D-01 Trust test= 1.26D+00 RLast= 1.81D-01 DXMaxT set to 5.44D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00289 0.00289 0.03636 0.05378 Eigenvalues --- 0.05404 0.05404 0.05726 0.05726 0.05726 Eigenvalues --- 0.06939 0.06939 0.15019 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16030 0.17595 0.18498 0.18499 0.28869 Eigenvalues --- 0.28869 0.30786 0.34125 0.34125 0.34209 Eigenvalues --- 0.34265 0.34265 0.34265 0.34265 0.34265 Eigenvalues --- 0.34424 RFO step: Lambda=-4.53521781D-05 EMin= 2.88604899D-03 Quartic linear search produced a step of 0.19318. Iteration 1 RMS(Cart)= 0.00484129 RMS(Int)= 0.00006823 Iteration 2 RMS(Cart)= 0.00004014 RMS(Int)= 0.00006273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006273 ClnCor: largest displacement from symmetrization is 3.55D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89066 -0.00142 -0.00217 -0.00469 -0.00686 2.88380 R2 2.89066 -0.00138 -0.00217 -0.00453 -0.00686 2.88380 R3 2.89066 -0.00138 -0.00217 -0.00453 -0.00686 2.88380 R4 3.54776 0.00144 0.01884 0.00165 0.02049 3.56825 R5 2.06821 -0.00032 -0.00006 -0.00110 -0.00116 2.06705 R6 2.06821 -0.00032 -0.00006 -0.00110 -0.00116 2.06705 R7 2.07043 0.00072 -0.00011 0.00258 0.00247 2.07290 R8 2.06821 -0.00031 -0.00006 -0.00107 -0.00116 2.06705 R9 2.07043 0.00072 -0.00011 0.00257 0.00247 2.07290 R10 2.06821 -0.00031 -0.00006 -0.00107 -0.00116 2.06705 R11 2.06821 -0.00031 -0.00006 -0.00107 -0.00116 2.06705 R12 2.06821 -0.00031 -0.00006 -0.00107 -0.00116 2.06705 R13 2.07043 0.00072 -0.00011 0.00257 0.00247 2.07290 A1 1.95266 0.00008 0.00444 0.00071 0.00478 1.95744 A2 1.95266 0.00008 0.00444 0.00071 0.00478 1.95744 A3 1.86646 -0.00009 -0.00477 -0.00084 -0.00534 1.86112 A4 1.95266 0.00013 0.00444 0.00104 0.00478 1.95744 A5 1.86646 -0.00011 -0.00477 -0.00094 -0.00534 1.86112 A6 1.86646 -0.00011 -0.00477 -0.00094 -0.00534 1.86112 A7 1.94354 -0.00025 0.00109 -0.00229 -0.00121 1.94233 A8 1.94354 -0.00025 0.00109 -0.00229 -0.00121 1.94233 A9 1.89700 0.00038 -0.00257 0.00403 0.00145 1.89845 A10 1.89688 0.00030 0.00033 0.00240 0.00272 1.89960 A11 1.89073 -0.00009 0.00001 -0.00090 -0.00089 1.88984 A12 1.89073 -0.00009 0.00001 -0.00090 -0.00089 1.88984 A13 1.94354 -0.00024 0.00109 -0.00225 -0.00121 1.94233 A14 1.89700 0.00043 -0.00257 0.00439 0.00145 1.89845 A15 1.94354 -0.00025 0.00109 -0.00237 -0.00121 1.94233 A16 1.89073 -0.00011 0.00001 -0.00094 -0.00089 1.88984 A17 1.89688 0.00029 0.00033 0.00232 0.00272 1.89960 A18 1.89073 -0.00012 0.00001 -0.00113 -0.00089 1.88984 A19 1.94354 -0.00024 0.00109 -0.00225 -0.00121 1.94233 A20 1.94354 -0.00025 0.00109 -0.00237 -0.00121 1.94233 A21 1.89700 0.00043 -0.00257 0.00439 0.00145 1.89845 A22 1.89688 0.00029 0.00033 0.00232 0.00272 1.89960 A23 1.89073 -0.00011 0.00001 -0.00094 -0.00089 1.88984 A24 1.89073 -0.00012 0.00001 -0.00113 -0.00089 1.88984 D1 -3.09830 0.00013 0.00521 0.00132 0.00618 -3.09211 D2 -0.97806 0.00017 0.00714 0.00119 0.00799 -0.97007 D3 1.10341 0.00015 0.00618 0.00126 0.00709 1.11050 D4 0.97806 -0.00017 -0.00714 -0.00119 -0.00799 0.97007 D5 3.09830 -0.00013 -0.00521 -0.00132 -0.00618 3.09211 D6 -1.10341 -0.00015 -0.00618 -0.00126 -0.00709 -1.11050 D7 -1.06012 -0.00002 -0.00096 0.00006 -0.00090 -1.06102 D8 1.06012 0.00002 0.00096 -0.00006 0.00090 1.06102 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.09830 -0.00012 -0.00521 0.00001 -0.00618 3.09211 D11 -1.10341 -0.00013 -0.00618 0.00028 -0.00709 -1.11050 D12 0.97806 -0.00015 -0.00714 0.00025 -0.00799 0.97007 D13 -0.97806 0.00015 0.00714 0.00234 0.00799 -0.97007 D14 1.10341 0.00015 0.00618 0.00262 0.00709 1.11050 D15 -3.09830 0.00012 0.00521 0.00259 0.00618 -3.09211 D16 1.06012 0.00002 0.00096 0.00120 0.00090 1.06102 D17 3.14159 0.00001 0.00000 0.00148 0.00000 3.14159 D18 -1.06012 -0.00001 -0.00096 0.00145 -0.00090 -1.06102 D19 -3.09830 0.00012 0.00521 -0.00001 0.00618 -3.09211 D20 -0.97806 0.00015 0.00714 -0.00025 0.00799 -0.97007 D21 1.10341 0.00013 0.00618 -0.00028 0.00709 1.11050 D22 0.97806 -0.00015 -0.00714 -0.00234 -0.00799 0.97007 D23 3.09830 -0.00012 -0.00521 -0.00259 -0.00618 3.09211 D24 -1.10341 -0.00015 -0.00618 -0.00262 -0.00709 -1.11050 D25 -1.06012 -0.00002 -0.00096 -0.00120 -0.00090 -1.06102 D26 1.06012 0.00001 0.00096 -0.00145 0.00090 1.06102 D27 3.14159 -0.00001 0.00000 -0.00148 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.014904 0.001800 NO RMS Displacement 0.004601 0.001200 NO Predicted change in Energy=-4.204922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024745 -0.043651 0.016630 2 6 0 -0.002386 -0.004210 1.541997 3 1 0 1.022512 -0.000186 1.924159 4 1 0 -0.525321 0.877251 1.924159 5 1 0 -0.509165 -0.898186 1.925716 6 6 0 -1.444258 0.020000 -0.539906 7 1 0 -1.441453 0.041185 -1.633534 8 1 0 -1.991411 -0.873298 -0.214483 9 1 0 -1.976310 0.901614 -0.170909 10 6 0 0.758930 -1.228945 -0.539906 11 1 0 0.775666 -1.215658 -1.633534 12 1 0 1.788642 -1.232667 -0.170909 13 1 0 0.273470 -2.157216 -0.214483 14 17 0 0.859164 1.515598 -0.577410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526041 0.000000 3 H 2.176534 1.093837 0.000000 4 H 2.176534 1.093837 1.779236 0.000000 5 H 2.146975 1.096931 1.775510 1.775510 0.000000 6 C 1.526041 2.532568 3.486685 2.766033 2.792267 7 H 2.176534 3.486685 4.327819 3.767689 3.797347 8 H 2.146975 2.792267 3.797347 3.128519 2.603484 9 H 2.176534 2.766033 3.767689 2.548582 3.128519 10 C 1.526041 2.532568 2.766033 3.486685 2.792267 11 H 2.176534 3.486685 3.767689 4.327819 3.797347 12 H 2.176534 2.766033 2.548582 3.767689 3.128519 13 H 2.146975 2.792267 3.128519 3.797347 2.603484 14 Cl 1.888236 2.746629 2.929527 2.929527 3.736885 6 7 8 9 10 6 C 0.000000 7 H 1.093837 0.000000 8 H 1.096931 1.775510 0.000000 9 H 1.093837 1.779236 1.775510 0.000000 10 C 2.532568 2.766033 2.792267 3.486685 0.000000 11 H 2.766033 2.548582 3.128519 3.767689 1.093837 12 H 3.486685 3.767689 3.797347 4.327819 1.093837 13 H 2.792267 3.128519 2.603484 3.797347 1.096931 14 Cl 2.746629 2.929527 3.736885 2.929527 2.746629 11 12 13 14 11 H 0.000000 12 H 1.779236 0.000000 13 H 1.775510 1.775510 0.000000 14 Cl 2.929527 2.929527 3.736885 0.000000 Stoichiometry C4H9Cl Framework group C3V[C3(CCl),3SGV(CH),X(H6)] Deg. of freedom 8 Full point group C3V NOp 6 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 -0.000000 -0.000000 -0.383877 2 6 0 -0.000000 1.462179 -0.820723 3 1 0 -0.889618 1.985046 -0.457860 4 1 0 0.889618 1.985046 -0.457860 5 1 0 -0.000000 1.503122 -1.916889 6 6 0 1.266284 -0.731089 -0.820723 7 1 0 1.274291 -1.762955 -0.457860 8 1 0 1.301742 -0.751561 -1.916889 9 1 0 2.163909 -0.222091 -0.457860 10 6 0 -1.266284 -0.731089 -0.820723 11 1 0 -1.274291 -1.762955 -0.457860 12 1 0 -2.163909 -0.222091 -0.457860 13 1 0 -1.301742 -0.751561 -1.916889 14 17 0 0.000000 0.000000 1.504359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4958113 2.9267532 2.9267532 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.6407571321 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000000 -0.000000 -0.383877 2 C 2 1.9255 1.100 -0.000000 1.462179 -0.820723 3 H 3 1.4430 1.100 -0.889618 1.985046 -0.457860 4 H 4 1.4430 1.100 0.889618 1.985046 -0.457860 5 H 5 1.4430 1.100 -0.000000 1.503122 -1.916889 6 C 6 1.9255 1.100 1.266284 -0.731089 -0.820723 7 H 7 1.4430 1.100 1.274291 -1.762955 -0.457860 8 H 8 1.4430 1.100 1.301742 -0.751561 -1.916889 9 H 9 1.4430 1.100 2.163909 -0.222091 -0.457860 10 C 10 1.9255 1.100 -1.266284 -0.731089 -0.820723 11 H 11 1.4430 1.100 -1.274291 -1.762955 -0.457860 12 H 12 1.4430 1.100 -2.163909 -0.222091 -0.457860 13 H 13 1.4430 1.100 -1.301742 -0.751561 -1.916889 14 Cl 14 1.9735 1.100 0.000000 0.000000 1.504359 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.88D-03 NBF= 61 36 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 61 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/512779/Gau-26670.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 (A1) (A1) (?A) (?A) (?A) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=22380549. 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= 3518667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1076. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 1079 906. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1076. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1077 1035. Error on total polarization charges = 0.00892 SCF Done: E(RB3LYP) = -618.063260021 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0050 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 -0.000011149 -0.000019667 0.000025740 2 6 0.000089342 0.000157603 -0.000058783 3 1 -0.000003840 -0.000058285 0.000079594 4 1 -0.000048038 -0.000033230 0.000079594 5 1 0.000006569 0.000011588 0.000078316 6 6 0.000098270 0.000151184 -0.000056981 7 1 -0.000082666 -0.000061030 -0.000035348 8 1 -0.000107440 0.000037565 -0.000037717 9 1 -0.000102630 -0.000027807 0.000020258 10 6 0.000079249 0.000161967 -0.000056981 11 1 -0.000009908 -0.000102275 -0.000035348 12 1 0.000028851 -0.000102342 0.000020258 13 1 0.000087413 -0.000072894 -0.000037717 14 17 -0.000024024 -0.000042379 0.000015116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161967 RMS 0.000071244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225067 RMS 0.000071219 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.60D-05 DEPred=-4.20D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 9.1487D-01 1.2377D-01 Trust test= 1.09D+00 RLast= 4.13D-02 DXMaxT set to 5.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00289 0.00289 0.00289 0.03030 0.05351 Eigenvalues --- 0.05411 0.05411 0.05726 0.05726 0.05726 Eigenvalues --- 0.06985 0.06985 0.15145 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16131 0.18473 0.18619 0.18619 0.28869 Eigenvalues --- 0.28869 0.31607 0.34125 0.34125 0.34188 Eigenvalues --- 0.34265 0.34265 0.34265 0.34265 0.34265 Eigenvalues --- 0.34796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.09631919D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06378 -0.06378 Iteration 1 RMS(Cart)= 0.00121789 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000089 ClnCor: largest displacement from symmetrization is 3.84D-03 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88380 0.00018 -0.00044 0.00094 0.00052 2.88432 R2 2.88380 0.00023 -0.00044 0.00109 0.00052 2.88432 R3 2.88380 0.00023 -0.00044 0.00109 0.00052 2.88432 R4 3.56825 -0.00005 0.00131 -0.00094 0.00036 3.56861 R5 2.06705 0.00002 -0.00007 0.00012 0.00004 2.06710 R6 2.06705 0.00002 -0.00007 0.00012 0.00004 2.06710 R7 2.07290 0.00001 0.00016 -0.00006 0.00010 2.07300 R8 2.06705 0.00003 -0.00007 0.00015 0.00004 2.06710 R9 2.07290 0.00001 0.00016 -0.00007 0.00010 2.07300 R10 2.06705 0.00003 -0.00007 0.00015 0.00004 2.06710 R11 2.06705 0.00003 -0.00007 0.00015 0.00004 2.06710 R12 2.06705 0.00003 -0.00007 0.00015 0.00004 2.06710 R13 2.07290 0.00001 0.00016 -0.00007 0.00010 2.07300 A1 1.95744 -0.00000 0.00030 0.00005 0.00023 1.95767 A2 1.95744 -0.00000 0.00030 0.00005 0.00023 1.95767 A3 1.86112 -0.00000 -0.00034 -0.00010 -0.00025 1.86086 A4 1.95744 0.00005 0.00030 0.00036 0.00023 1.95767 A5 1.86112 -0.00003 -0.00034 -0.00021 -0.00025 1.86086 A6 1.86112 -0.00003 -0.00034 -0.00021 -0.00025 1.86086 A7 1.94233 0.00008 -0.00008 0.00064 0.00057 1.94290 A8 1.94233 0.00008 -0.00008 0.00064 0.00057 1.94290 A9 1.89845 0.00006 0.00009 0.00018 0.00027 1.89872 A10 1.89960 -0.00005 0.00017 -0.00004 0.00013 1.89973 A11 1.88984 -0.00009 -0.00006 -0.00075 -0.00080 1.88904 A12 1.88984 -0.00009 -0.00006 -0.00075 -0.00080 1.88904 A13 1.94233 0.00008 -0.00008 0.00066 0.00057 1.94290 A14 1.89845 0.00012 0.00009 0.00056 0.00027 1.89872 A15 1.94233 0.00008 -0.00008 0.00056 0.00057 1.94290 A16 1.88984 -0.00011 -0.00006 -0.00078 -0.00080 1.88904 A17 1.89960 -0.00005 0.00017 -0.00011 0.00013 1.89973 A18 1.88984 -0.00012 -0.00006 -0.00097 -0.00080 1.88904 A19 1.94233 0.00008 -0.00008 0.00066 0.00057 1.94290 A20 1.94233 0.00008 -0.00008 0.00056 0.00057 1.94290 A21 1.89845 0.00012 0.00009 0.00056 0.00027 1.89872 A22 1.89960 -0.00005 0.00017 -0.00011 0.00013 1.89973 A23 1.88984 -0.00011 -0.00006 -0.00078 -0.00080 1.88904 A24 1.88984 -0.00012 -0.00006 -0.00097 -0.00080 1.88904 D1 -3.09211 0.00001 0.00039 -0.00013 -0.00014 -3.09225 D2 -0.97007 0.00006 0.00051 0.00071 0.00082 -0.96926 D3 1.11050 0.00004 0.00045 0.00029 0.00034 1.11084 D4 0.97007 -0.00006 -0.00051 -0.00071 -0.00082 0.96926 D5 3.09211 -0.00001 -0.00039 0.00013 0.00014 3.09225 D6 -1.11050 -0.00004 -0.00045 -0.00029 -0.00034 -1.11084 D7 -1.06102 -0.00003 -0.00006 -0.00042 -0.00048 -1.06150 D8 1.06102 0.00003 0.00006 0.00042 0.00048 1.06150 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.09211 0.00000 -0.00039 0.00158 0.00014 3.09225 D11 -1.11050 -0.00001 -0.00045 0.00137 -0.00034 -1.11084 D12 0.97007 -0.00004 -0.00051 0.00087 -0.00082 0.96926 D13 -0.97007 0.00004 0.00051 0.00199 0.00082 -0.96926 D14 1.11050 0.00003 0.00045 0.00178 0.00034 1.11084 D15 -3.09211 -0.00000 0.00039 0.00128 -0.00014 -3.09225 D16 1.06102 0.00002 0.00006 0.00180 0.00048 1.06150 D17 3.14159 0.00001 0.00000 0.00159 0.00000 3.14159 D18 -1.06102 -0.00002 -0.00006 0.00109 -0.00048 -1.06150 D19 -3.09211 -0.00000 0.00039 -0.00158 -0.00014 -3.09225 D20 -0.97007 0.00004 0.00051 -0.00087 0.00082 -0.96926 D21 1.11050 0.00001 0.00045 -0.00137 0.00034 1.11084 D22 0.97007 -0.00004 -0.00051 -0.00199 -0.00082 0.96926 D23 3.09211 0.00000 -0.00039 -0.00128 0.00014 3.09225 D24 -1.11050 -0.00003 -0.00045 -0.00178 -0.00034 -1.11084 D25 -1.06102 -0.00002 -0.00006 -0.00180 -0.00048 -1.06150 D26 1.06102 0.00002 0.00006 -0.00109 0.00048 1.06150 D27 3.14159 -0.00001 0.00000 -0.00159 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001802 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-8.908880D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024946 -0.044005 0.016765 2 6 0 -0.002392 -0.004220 1.542397 3 1 0 1.022356 -0.000582 1.925030 4 1 0 -0.525580 0.876914 1.925030 5 1 0 -0.509096 -0.898065 1.926670 6 6 0 -1.444634 0.019996 -0.540041 7 1 0 -1.442328 0.040802 -1.633701 8 1 0 -1.992278 -0.873161 -0.214881 9 1 0 -1.977220 0.901288 -0.170978 10 6 0 0.759120 -1.229270 -0.540041 11 1 0 0.775787 -1.216605 -1.633701 12 1 0 1.788830 -1.233615 -0.170978 13 1 0 0.274032 -2.157890 -0.214881 14 17 0 0.859053 1.515402 -0.577335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526317 0.000000 3 H 2.177201 1.093860 0.000000 4 H 2.177201 1.093860 1.779355 0.000000 5 H 2.147453 1.096983 1.775056 1.775056 0.000000 6 C 1.526317 2.533219 3.487555 2.766866 2.793337 7 H 2.177201 3.487555 4.329081 3.768830 3.798504 8 H 2.147453 2.793337 3.798504 3.129406 2.605127 9 H 2.177201 2.766866 3.768830 2.549726 3.129406 10 C 1.526317 2.533219 2.766866 3.487555 2.793337 11 H 2.177201 3.487555 3.768830 4.329081 3.798504 12 H 2.177201 2.766866 2.549726 3.768830 3.129406 13 H 2.147453 2.793337 3.129406 3.798504 2.605127 14 Cl 1.888428 2.746744 2.930308 2.930308 3.737204 6 7 8 9 10 6 C 0.000000 7 H 1.093860 0.000000 8 H 1.096983 1.775056 0.000000 9 H 1.093860 1.779355 1.775056 0.000000 10 C 2.533219 2.766866 2.793337 3.487555 0.000000 11 H 2.766866 2.549726 3.129406 3.768830 1.093860 12 H 3.487555 3.768830 3.798504 4.329081 1.093860 13 H 2.793337 3.129406 2.605127 3.798504 1.096983 14 Cl 2.746744 2.930308 3.737204 2.930308 2.746744 11 12 13 14 11 H 0.000000 12 H 1.779355 0.000000 13 H 1.775056 1.775056 0.000000 14 Cl 2.930308 2.930308 3.737204 0.000000 Stoichiometry C4H9Cl Framework group C3V[C3(CCl),3SGV(CH),X(H6)] Deg. of freedom 8 Full point group C3V NOp 6 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 -0.000000 -0.000000 -0.384034 2 6 0 0.000000 1.462555 -0.820587 3 1 0 -0.889678 1.985741 -0.458261 4 1 0 0.889678 1.985741 -0.458261 5 1 0 0.000000 1.504071 -1.916785 6 6 0 1.266610 -0.731277 -0.820587 7 1 0 1.274863 -1.763354 -0.458261 8 1 0 1.302564 -0.752035 -1.916785 9 1 0 2.164541 -0.222387 -0.458261 10 6 0 -1.266610 -0.731277 -0.820587 11 1 0 -1.274863 -1.763354 -0.458261 12 1 0 -2.164541 -0.222387 -0.458261 13 1 0 -1.302564 -0.752035 -1.916785 14 17 0 0.000000 0.000000 1.504394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4931913 2.9262367 2.9262367 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.6055854440 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 -0.000000 -0.384034 2 C 2 1.9255 1.100 0.000000 1.462555 -0.820587 3 H 3 1.4430 1.100 -0.889678 1.985741 -0.458261 4 H 4 1.4430 1.100 0.889678 1.985741 -0.458261 5 H 5 1.4430 1.100 0.000000 1.504071 -1.916785 6 C 6 1.9255 1.100 1.266610 -0.731277 -0.820587 7 H 7 1.4430 1.100 1.274863 -1.763354 -0.458261 8 H 8 1.4430 1.100 1.302564 -0.752035 -1.916785 9 H 9 1.4430 1.100 2.164541 -0.222387 -0.458261 10 C 10 1.9255 1.100 -1.266610 -0.731277 -0.820587 11 H 11 1.4430 1.100 -1.274863 -1.763354 -0.458261 12 H 12 1.4430 1.100 -2.164541 -0.222387 -0.458261 13 H 13 1.4430 1.100 -1.302564 -0.752035 -1.916785 14 Cl 14 1.9735 1.100 -0.000000 0.000000 1.504394 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.89D-03 NBF= 61 36 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 61 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/512779/Gau-26670.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 (A1) (A1) (?A) (?A) (?A) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=22380549. 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= 3531675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 671. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1072 991. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 671. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 812 635. Error on total polarization charges = 0.00892 SCF Done: E(RB3LYP) = -618.063260878 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0050 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 0.000003627 0.000006399 0.000015889 2 6 0.000009790 0.000017271 -0.000055257 3 1 0.000005978 -0.000006899 0.000000992 4 1 -0.000008990 0.000001586 0.000000992 5 1 -0.000002013 -0.000003551 0.000003486 6 6 0.000065515 0.000010084 0.000014027 7 1 -0.000005352 -0.000010632 -0.000016186 8 1 -0.000040901 0.000021179 -0.000003563 9 1 -0.000015132 0.000006264 0.000011918 10 6 -0.000024996 0.000061393 0.000014027 11 1 -0.000006374 -0.000010053 -0.000016186 12 1 0.000013146 -0.000009766 0.000011918 13 1 0.000039179 -0.000024216 -0.000003563 14 17 -0.000033479 -0.000059058 0.000021506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065515 RMS 0.000023954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071206 RMS 0.000019687 Search for a local minimum. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.57D-07 DEPred=-8.91D-07 R= 9.62D-01 Trust test= 9.62D-01 RLast= 3.68D-03 DXMaxT set to 5.44D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00289 0.00289 0.00289 0.03244 0.05009 Eigenvalues --- 0.05403 0.05404 0.05724 0.05724 0.05724 Eigenvalues --- 0.06987 0.06987 0.14636 0.15423 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18624 0.18625 0.18691 0.28869 Eigenvalues --- 0.28869 0.33821 0.34125 0.34125 0.34197 Eigenvalues --- 0.34265 0.34265 0.34265 0.34265 0.34265 Eigenvalues --- 0.35698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.80170597D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10267 -0.08938 -0.01329 Iteration 1 RMS(Cart)= 0.00089428 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 3.84D-03 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88432 -0.00005 -0.00004 -0.00013 -0.00015 2.88417 R2 2.88432 -0.00001 -0.00004 0.00002 -0.00015 2.88417 R3 2.88432 -0.00001 -0.00004 0.00002 -0.00015 2.88417 R4 3.56861 -0.00007 0.00031 -0.00055 -0.00024 3.56837 R5 2.06710 0.00001 -0.00001 0.00003 0.00002 2.06711 R6 2.06710 0.00001 -0.00001 0.00003 0.00002 2.06711 R7 2.07300 0.00001 0.00004 -0.00002 0.00002 2.07302 R8 2.06710 0.00002 -0.00001 0.00006 0.00002 2.06711 R9 2.07300 0.00000 0.00004 -0.00003 0.00002 2.07302 R10 2.06710 0.00002 -0.00001 0.00006 0.00002 2.06711 R11 2.06710 0.00002 -0.00001 0.00006 0.00002 2.06711 R12 2.06710 0.00002 -0.00001 0.00006 0.00002 2.06711 R13 2.07300 0.00000 0.00004 -0.00003 0.00002 2.07302 A1 1.95767 -0.00001 0.00009 -0.00006 -0.00010 1.95757 A2 1.95767 -0.00001 0.00009 -0.00006 -0.00010 1.95757 A3 1.86086 0.00001 -0.00010 0.00002 0.00011 1.86098 A4 1.95767 0.00004 0.00009 0.00025 -0.00010 1.95757 A5 1.86086 -0.00002 -0.00010 -0.00009 0.00011 1.86098 A6 1.86086 -0.00002 -0.00010 -0.00009 0.00011 1.86098 A7 1.94290 -0.00000 0.00004 -0.00004 0.00000 1.94290 A8 1.94290 -0.00000 0.00004 -0.00004 0.00000 1.94290 A9 1.89872 0.00000 0.00005 -0.00002 0.00002 1.89874 A10 1.89973 0.00001 0.00005 0.00003 0.00008 1.89981 A11 1.88904 -0.00000 -0.00009 0.00004 -0.00005 1.88899 A12 1.88904 -0.00000 -0.00009 0.00004 -0.00005 1.88899 A13 1.94290 0.00000 0.00004 -0.00002 0.00000 1.94290 A14 1.89872 0.00006 0.00005 0.00036 0.00002 1.89874 A15 1.94290 -0.00001 0.00004 -0.00012 0.00000 1.94290 A16 1.88904 -0.00002 -0.00009 0.00000 -0.00005 1.88899 A17 1.89973 0.00000 0.00005 -0.00004 0.00008 1.89981 A18 1.88904 -0.00003 -0.00009 -0.00019 -0.00005 1.88899 A19 1.94290 0.00000 0.00004 -0.00002 0.00000 1.94290 A20 1.94290 -0.00001 0.00004 -0.00012 0.00000 1.94290 A21 1.89872 0.00006 0.00005 0.00036 0.00002 1.89874 A22 1.89973 0.00000 0.00005 -0.00004 0.00008 1.89981 A23 1.88904 -0.00002 -0.00009 0.00000 -0.00005 1.88899 A24 1.88904 -0.00003 -0.00009 -0.00019 -0.00005 1.88899 D1 -3.09225 0.00002 0.00007 0.00013 -0.00020 -3.09245 D2 -0.96926 0.00002 0.00019 0.00011 -0.00010 -0.96935 D3 1.11084 0.00002 0.00013 0.00012 -0.00015 1.11069 D4 0.96926 -0.00002 -0.00019 -0.00011 0.00010 0.96935 D5 3.09225 -0.00002 -0.00007 -0.00013 0.00020 3.09245 D6 -1.11084 -0.00002 -0.00013 -0.00012 0.00015 -1.11069 D7 -1.06150 -0.00000 -0.00006 0.00001 -0.00005 -1.06155 D8 1.06150 0.00000 0.00006 -0.00001 0.00005 1.06155 D9 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D10 3.09225 -0.00000 -0.00007 0.00131 0.00020 3.09245 D11 -1.11084 0.00000 -0.00013 0.00153 0.00015 -1.11069 D12 0.96926 -0.00000 -0.00019 0.00146 0.00010 0.96935 D13 -0.96926 0.00001 0.00019 0.00139 -0.00010 -0.96935 D14 1.11084 0.00002 0.00013 0.00162 -0.00015 1.11069 D15 -3.09225 0.00001 0.00007 0.00154 -0.00020 -3.09245 D16 1.06150 0.00000 0.00006 0.00137 0.00005 1.06155 D17 3.14159 0.00001 -0.00000 0.00159 0.00000 3.14159 D18 -1.06150 0.00000 -0.00006 0.00152 -0.00005 -1.06155 D19 -3.09225 0.00000 0.00007 -0.00131 -0.00020 -3.09245 D20 -0.96926 0.00000 0.00019 -0.00146 -0.00010 -0.96935 D21 1.11084 -0.00000 0.00013 -0.00153 -0.00015 1.11069 D22 0.96926 -0.00001 -0.00019 -0.00139 0.00010 0.96935 D23 3.09225 -0.00001 -0.00007 -0.00154 0.00020 3.09245 D24 -1.11084 -0.00002 -0.00013 -0.00162 0.00015 -1.11069 D25 -1.06150 -0.00000 -0.00006 -0.00137 -0.00005 -1.06155 D26 1.06150 -0.00000 0.00006 -0.00152 0.00005 1.06155 D27 3.14159 -0.00001 -0.00000 -0.00159 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-2.368450D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5263 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5263 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5263 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8884 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,5) 1.097 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R9 R(6,8) 1.097 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0939 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0939 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0939 -DE/DX = 0.0 ! ! R13 R(10,13) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.166 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.166 -DE/DX = 0.0 ! ! A3 A(2,1,14) 106.6197 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.166 -DE/DX = 0.0 ! ! A5 A(6,1,14) 106.6197 -DE/DX = 0.0 ! ! A6 A(10,1,14) 106.6197 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3198 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3198 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.7886 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.8466 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2339 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2339 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.3198 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.7886 -DE/DX = 0.0001 ! ! A15 A(1,6,9) 111.3198 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.2339 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.8466 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2339 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.3198 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.3198 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.7886 -DE/DX = 0.0001 ! ! A22 A(11,10,12) 108.8466 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.2339 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.2339 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.173 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -55.5343 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 63.6463 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 55.5343 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 177.173 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -63.6463 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.8193 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.8193 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 177.173 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -63.6463 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 55.5343 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -55.5343 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 63.6463 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -177.173 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.8193 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 180.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -60.8193 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -177.173 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -55.5343 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 63.6463 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 55.5343 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 177.173 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -63.6463 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.8193 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.8193 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024946 -0.044005 0.016765 2 6 0 -0.002392 -0.004220 1.542397 3 1 0 1.022356 -0.000582 1.925030 4 1 0 -0.525580 0.876914 1.925030 5 1 0 -0.509096 -0.898065 1.926670 6 6 0 -1.444634 0.019996 -0.540041 7 1 0 -1.442328 0.040802 -1.633701 8 1 0 -1.992278 -0.873161 -0.214881 9 1 0 -1.977220 0.901288 -0.170978 10 6 0 0.759120 -1.229270 -0.540041 11 1 0 0.775787 -1.216605 -1.633701 12 1 0 1.788830 -1.233615 -0.170978 13 1 0 0.274032 -2.157890 -0.214881 14 17 0 0.859053 1.515402 -0.577335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526317 0.000000 3 H 2.177201 1.093860 0.000000 4 H 2.177201 1.093860 1.779355 0.000000 5 H 2.147453 1.096983 1.775056 1.775056 0.000000 6 C 1.526317 2.533219 3.487555 2.766866 2.793337 7 H 2.177201 3.487555 4.329081 3.768830 3.798504 8 H 2.147453 2.793337 3.798504 3.129406 2.605127 9 H 2.177201 2.766866 3.768830 2.549726 3.129406 10 C 1.526317 2.533219 2.766866 3.487555 2.793337 11 H 2.177201 3.487555 3.768830 4.329081 3.798504 12 H 2.177201 2.766866 2.549726 3.768830 3.129406 13 H 2.147453 2.793337 3.129406 3.798504 2.605127 14 Cl 1.888428 2.746744 2.930308 2.930308 3.737204 6 7 8 9 10 6 C 0.000000 7 H 1.093860 0.000000 8 H 1.096983 1.775056 0.000000 9 H 1.093860 1.779355 1.775056 0.000000 10 C 2.533219 2.766866 2.793337 3.487555 0.000000 11 H 2.766866 2.549726 3.129406 3.768830 1.093860 12 H 3.487555 3.768830 3.798504 4.329081 1.093860 13 H 2.793337 3.129406 2.605127 3.798504 1.096983 14 Cl 2.746744 2.930308 3.737204 2.930308 2.746744 11 12 13 14 11 H 0.000000 12 H 1.779355 0.000000 13 H 1.775056 1.775056 0.000000 14 Cl 2.930308 2.930308 3.737204 0.000000 Stoichiometry C4H9Cl Framework group C3V[C3(CCl),3SGV(CH),X(H6)] Deg. of freedom 8 Full point group C3V NOp 6 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 0.000000 -0.000000 -0.384034 2 6 0 0.000000 1.462555 -0.820587 3 1 0 -0.889678 1.985741 -0.458261 4 1 0 0.889678 1.985741 -0.458261 5 1 0 -0.000000 1.504071 -1.916785 6 6 0 1.266610 -0.731277 -0.820587 7 1 0 1.274863 -1.763354 -0.458261 8 1 0 1.302564 -0.752035 -1.916785 9 1 0 2.164541 -0.222387 -0.458261 10 6 0 -1.266610 -0.731277 -0.820587 11 1 0 -1.274863 -1.763354 -0.458261 12 1 0 -2.164541 -0.222387 -0.458261 13 1 0 -1.302564 -0.752035 -1.916785 14 17 0 -0.000000 0.000000 1.504394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4931913 2.9262367 2.9262367 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (?A) (?A) (?A) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -101.52525 -10.26255 -10.18488 -10.18487 -10.18481 Alpha occ. eigenvalues -- -9.44170 -7.20478 -7.19629 -7.19629 -0.86009 Alpha occ. eigenvalues -- -0.76377 -0.69818 -0.69815 -0.54992 -0.46680 Alpha occ. eigenvalues -- -0.45074 -0.45072 -0.40024 -0.40021 -0.37483 Alpha occ. eigenvalues -- -0.35319 -0.35319 -0.34601 -0.29492 -0.29492 Alpha virt. eigenvalues -- 0.00959 0.08513 0.14632 0.14636 0.14839 Alpha virt. eigenvalues -- 0.15926 0.15927 0.18936 0.18939 0.20564 Alpha virt. eigenvalues -- 0.22057 0.23350 0.23350 0.36879 0.42610 Alpha virt. eigenvalues -- 0.46771 0.46771 0.49661 0.49664 0.54177 Alpha virt. eigenvalues -- 0.54178 0.55606 0.68454 0.68455 0.69860 Alpha virt. eigenvalues -- 0.71965 0.71967 0.73544 0.85655 0.87919 Alpha virt. eigenvalues -- 0.87919 0.89022 0.90406 0.90406 0.91391 Alpha virt. eigenvalues -- 0.92085 0.93869 0.93869 0.94638 0.98218 Alpha virt. eigenvalues -- 0.98221 1.05292 1.05294 1.17360 1.41878 Alpha virt. eigenvalues -- 1.41881 1.44499 1.44502 1.63067 1.71295 Alpha virt. eigenvalues -- 1.83028 1.83028 1.89883 1.96386 1.96387 Alpha virt. eigenvalues -- 2.07576 2.07578 2.10660 2.22546 2.23793 Alpha virt. eigenvalues -- 2.23794 2.25476 2.45349 2.48940 2.48940 Alpha virt. eigenvalues -- 2.68219 2.68220 4.11620 4.28035 4.28039 Alpha virt. eigenvalues -- 4.29387 4.54898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947155 0.368137 -0.030367 -0.030367 -0.027529 0.368137 2 C 0.368137 5.147056 0.372812 0.372812 0.363518 -0.059142 3 H -0.030367 0.372812 0.541795 -0.027434 -0.026746 0.005144 4 H -0.030367 0.372812 -0.027434 0.541795 -0.026746 -0.004231 5 H -0.027529 0.363518 -0.026746 -0.026746 0.546171 -0.003439 6 C 0.368137 -0.059142 0.005144 -0.004231 -0.003439 5.147056 7 H -0.030367 0.005144 -0.000172 -0.000041 -0.000052 0.372812 8 H -0.027529 -0.003439 -0.000052 -0.000035 0.002090 0.363518 9 H -0.030367 -0.004231 -0.000041 0.003779 -0.000035 0.372812 10 C 0.368137 -0.059142 -0.004231 0.005144 -0.003439 -0.059142 11 H -0.030367 0.005144 -0.000041 -0.000172 -0.000052 -0.004231 12 H -0.030367 -0.004231 0.003779 -0.000041 -0.000035 0.005144 13 H -0.027529 -0.003439 -0.000035 -0.000052 0.002090 -0.003439 14 Cl 0.241434 -0.069249 -0.001331 -0.001331 0.005273 -0.069249 7 8 9 10 11 12 1 C -0.030367 -0.027529 -0.030367 0.368137 -0.030367 -0.030367 2 C 0.005144 -0.003439 -0.004231 -0.059142 0.005144 -0.004231 3 H -0.000172 -0.000052 -0.000041 -0.004231 -0.000041 0.003779 4 H -0.000041 -0.000035 0.003779 0.005144 -0.000172 -0.000041 5 H -0.000052 0.002090 -0.000035 -0.003439 -0.000052 -0.000035 6 C 0.372812 0.363518 0.372812 -0.059142 -0.004231 0.005144 7 H 0.541795 -0.026746 -0.027434 -0.004231 0.003779 -0.000041 8 H -0.026746 0.546171 -0.026746 -0.003439 -0.000035 -0.000052 9 H -0.027434 -0.026746 0.541795 0.005144 -0.000041 -0.000172 10 C -0.004231 -0.003439 0.005144 5.147056 0.372812 0.372812 11 H 0.003779 -0.000035 -0.000041 0.372812 0.541795 -0.027434 12 H -0.000041 -0.000052 -0.000172 0.372812 -0.027434 0.541795 13 H -0.000035 0.002090 -0.000052 0.363518 -0.026746 -0.026746 14 Cl -0.001331 0.005273 -0.001331 -0.069249 -0.001331 -0.001331 13 14 1 C -0.027529 0.241434 2 C -0.003439 -0.069249 3 H -0.000035 -0.001331 4 H -0.000052 -0.001331 5 H 0.002090 0.005273 6 C -0.003439 -0.069249 7 H -0.000035 -0.001331 8 H 0.002090 0.005273 9 H -0.000052 -0.001331 10 C 0.363518 -0.069249 11 H -0.026746 -0.001331 12 H -0.026746 -0.001331 13 H 0.546171 0.005273 14 Cl 0.005273 17.143351 Mulliken charges: 1 1 C -0.028211 2 C -0.431748 3 H 0.166921 4 H 0.166921 5 H 0.168933 6 C -0.431748 7 H 0.166921 8 H 0.168933 9 H 0.166921 10 C -0.431748 11 H 0.166921 12 H 0.166921 13 H 0.168933 14 Cl -0.184871 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028211 2 C 0.071027 6 C 0.071027 10 C 0.071027 14 Cl -0.184871 Electronic spatial extent (au): = 578.9135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.3377 Tot= 3.3377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5798 YY= -38.5798 ZZ= -41.2499 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8901 YY= 0.8901 ZZ= -1.7801 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.8637 ZZZ= -2.9070 XYY= 0.0000 XXY= 0.8637 XXZ= 0.3121 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3121 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -213.7626 YYYY= -213.7626 ZZZZ= -321.8081 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.4088 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -71.2542 XXZZ= -94.9709 YYZZ= -94.9709 XXYZ= 0.4088 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.386055854440D+02 E-N=-1.935480967297D+03 KE= 6.150120016347D+02 Symmetry A' KE= 5.260840862466D+02 Symmetry A" KE= 8.892791538809D+01 B after Tr= -0.014560 -0.025685 0.009785 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 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,10,B12,1,A11,2,D10,0 Cl,1,B13,2,A12,3,D11,0 Variables: B1=1.52631749 B2=1.09386028 B3=1.09386028 B4=1.09698334 B5=1.52631749 B6=1.09386028 B7=1.09698334 B8=1.09386028 B9=1.52631749 B10=1.09386028 B11=1.09386028 B12=1.09698334 B13=1.88842794 A1=111.31978261 A2=111.31978261 A3=108.78859596 A4=112.16598776 A5=111.31978261 A6=108.78859596 A7=111.31978261 A8=112.16598776 A9=111.31978261 A10=111.31978261 A11=108.78859596 A12=106.61967101 D1=121.63865714 D2=-119.18067143 D3=-177.17298756 D4=177.17298756 D5=-63.64634101 D6=55.53433042 D7=55.53433042 D8=-177.17298756 D9=-55.53433042 D10=63.64634101 D11=-60.81932857 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C4H9Cl1\BESSELMAN\30-Jul-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity\\C4H9Cl tert-butyl chloride scan in H2O\\0,1\C,-0.0249458122,-0.0 440053673,0.016765088\C,-0.0023921891,-0.0042199127,1.5423972587\H,1.0 223562015,-0.0005818028,1.9250299866\H,-0.5255800085,0.8769140191,1.92 50299864\H,-0.5090959108,-0.8980646682,1.9266697282\C,-1.4446343865,0. 0199961749,-0.5400411828\H,-1.4423275584,0.0408016749,-1.6337011455\H, -1.992277772,-0.8731611798,-0.2148810661\H,-1.9772201709,0.9012879041, -0.1709780786\C,0.7591196536,-1.2292703971,-0.5400411825\H,0.775786624 1,-1.2166053908,-1.6337011452\H,1.7888302217,-1.2336149837,-0.17097807 81\H,0.2740323004,-2.1578895859,-0.2148810658\Cl,0.8590527973,1.515402 0087,-0.5773352353\\Version=ES64L-G16RevC.01\HF=-618.0632609\RMSD=6.06 6e-09\RMSF=2.395e-05\Dipole=-0.6147093,-1.0843707,0.4131217\Quadrupole =0.2267165,-0.6919689,0.4652523,-0.7673891,0.2923586,0.5157317\PG=C03V [C3(C1Cl1),3SGV(C1H1),X(H6)]\\@ The archive entry for this job was punched. ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 6 minutes 48.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.1 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 30 13:32:49 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/512779/Gau-26670.chk" -------------------------------------- C4H9Cl tert-butyl chloride scan in H2O -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0249458122,-0.0440053673,0.016765088 C,0,-0.0023921891,-0.0042199127,1.5423972587 H,0,1.0223562015,-0.0005818028,1.9250299866 H,0,-0.5255800085,0.8769140191,1.9250299864 H,0,-0.5090959108,-0.8980646682,1.9266697282 C,0,-1.4446343865,0.0199961749,-0.5400411828 H,0,-1.4423275584,0.0408016749,-1.6337011455 H,0,-1.992277772,-0.8731611798,-0.2148810661 H,0,-1.9772201709,0.9012879041,-0.1709780786 C,0,0.7591196536,-1.2292703971,-0.5400411825 H,0,0.7757866241,-1.2166053908,-1.6337011452 H,0,1.7888302217,-1.2336149837,-0.1709780781 H,0,0.2740323004,-2.1578895859,-0.2148810658 Cl,0,0.8590527973,1.5154020087,-0.5773352353 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5263 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5263 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5263 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.8884 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.097 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0939 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.097 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0939 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0939 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.166 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 112.166 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 106.6197 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 112.166 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 106.6197 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 106.6197 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3198 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.3198 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 108.7886 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.8466 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.2339 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.2339 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 111.3198 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 108.7886 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 111.3198 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.2339 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.8466 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.2339 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 111.3198 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 111.3198 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 108.7886 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 108.8466 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 108.2339 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 108.2339 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -177.173 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -55.5343 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 63.6463 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 55.5343 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 177.173 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -63.6463 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -60.8193 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 60.8193 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 177.173 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -63.6463 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 55.5343 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -55.5343 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 63.6463 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -177.173 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) 60.8193 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) -60.8193 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -177.173 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -55.5343 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 63.6463 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 55.5343 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 177.173 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -63.6463 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -60.8193 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 60.8193 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) 180.0 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 -0.024946 -0.044005 0.016765 2 6 0 -0.002392 -0.004220 1.542397 3 1 0 1.022356 -0.000582 1.925030 4 1 0 -0.525580 0.876914 1.925030 5 1 0 -0.509096 -0.898065 1.926670 6 6 0 -1.444634 0.019996 -0.540041 7 1 0 -1.442328 0.040802 -1.633701 8 1 0 -1.992278 -0.873161 -0.214881 9 1 0 -1.977220 0.901288 -0.170978 10 6 0 0.759120 -1.229270 -0.540041 11 1 0 0.775787 -1.216605 -1.633701 12 1 0 1.788830 -1.233615 -0.170978 13 1 0 0.274032 -2.157890 -0.214881 14 17 0 0.859053 1.515402 -0.577335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526317 0.000000 3 H 2.177201 1.093860 0.000000 4 H 2.177201 1.093860 1.779355 0.000000 5 H 2.147453 1.096983 1.775056 1.775056 0.000000 6 C 1.526317 2.533219 3.487555 2.766866 2.793337 7 H 2.177201 3.487555 4.329081 3.768830 3.798504 8 H 2.147453 2.793337 3.798504 3.129406 2.605127 9 H 2.177201 2.766866 3.768830 2.549726 3.129406 10 C 1.526317 2.533219 2.766866 3.487555 2.793337 11 H 2.177201 3.487555 3.768830 4.329081 3.798504 12 H 2.177201 2.766866 2.549726 3.768830 3.129406 13 H 2.147453 2.793337 3.129406 3.798504 2.605127 14 Cl 1.888428 2.746744 2.930308 2.930308 3.737204 6 7 8 9 10 6 C 0.000000 7 H 1.093860 0.000000 8 H 1.096983 1.775056 0.000000 9 H 1.093860 1.779355 1.775056 0.000000 10 C 2.533219 2.766866 2.793337 3.487555 0.000000 11 H 2.766866 2.549726 3.129406 3.768830 1.093860 12 H 3.487555 3.768830 3.798504 4.329081 1.093860 13 H 2.793337 3.129406 2.605127 3.798504 1.096983 14 Cl 2.746744 2.930308 3.737204 2.930308 2.746744 11 12 13 14 11 H 0.000000 12 H 1.779355 0.000000 13 H 1.775056 1.775056 0.000000 14 Cl 2.930308 2.930308 3.737204 0.000000 Stoichiometry C4H9Cl Framework group C3V[C3(CCl),3SGV(CH),X(H6)] Deg. of freedom 8 Full point group C3V NOp 6 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 0.000000 0.000000 -0.384034 2 6 0 0.000000 1.462555 -0.820587 3 1 0 -0.889678 1.985741 -0.458261 4 1 0 0.889678 1.985741 -0.458261 5 1 0 0.000000 1.504071 -1.916785 6 6 0 1.266610 -0.731277 -0.820587 7 1 0 1.274863 -1.763354 -0.458261 8 1 0 1.302564 -0.752035 -1.916785 9 1 0 2.164541 -0.222387 -0.458261 10 6 0 -1.266610 -0.731277 -0.820587 11 1 0 -1.274863 -1.763354 -0.458261 12 1 0 -2.164541 -0.222387 -0.458261 13 1 0 -1.302564 -0.752035 -1.916785 14 17 0 -0.000000 -0.000000 1.504394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4931913 2.9262367 2.9262367 Standard basis: 6-31G(d) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 61 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.6055854440 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.000000 -0.384034 2 C 2 1.9255 1.100 0.000000 1.462555 -0.820587 3 H 3 1.4430 1.100 -0.889678 1.985741 -0.458261 4 H 4 1.4430 1.100 0.889678 1.985741 -0.458261 5 H 5 1.4430 1.100 0.000000 1.504071 -1.916785 6 C 6 1.9255 1.100 1.266610 -0.731277 -0.820587 7 H 7 1.4430 1.100 1.274863 -1.763354 -0.458261 8 H 8 1.4430 1.100 1.302564 -0.752035 -1.916785 9 H 9 1.4430 1.100 2.164541 -0.222387 -0.458261 10 C 10 1.9255 1.100 -1.266610 -0.731277 -0.820587 11 H 11 1.4430 1.100 -1.274863 -1.763354 -0.458261 12 H 12 1.4430 1.100 -2.164541 -0.222387 -0.458261 13 H 13 1.4430 1.100 -1.302564 -0.752035 -1.916785 14 Cl 14 1.9735 1.100 -0.000000 -0.000000 1.504394 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.89D-03 NBF= 61 36 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 61 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/512779/Gau-26670.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 (A1) (A1) (?A) (?A) (?A) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=22380549. 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= 3531675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 671. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 1072 991. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 671. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1084 951. Error on total polarization charges = 0.00892 SCF Done: E(RB3LYP) = -618.063260878 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 97 NBasis= 97 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 97 NOA= 25 NOB= 25 NVA= 72 NVB= 72 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=22352820. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.00D-14 5.56D-09 XBig12= 4.82D+01 4.85D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.00D-14 5.56D-09 XBig12= 5.38D+00 7.58D-01. 18 vectors produced by pass 2 Test12= 1.00D-14 5.56D-09 XBig12= 8.96D-02 5.83D-02. 18 vectors produced by pass 3 Test12= 1.00D-14 5.56D-09 XBig12= 1.01D-03 7.89D-03. 18 vectors produced by pass 4 Test12= 1.00D-14 5.56D-09 XBig12= 1.76D-06 2.10D-04. 18 vectors produced by pass 5 Test12= 1.00D-14 5.56D-09 XBig12= 2.59D-09 9.19D-06. 5 vectors produced by pass 6 Test12= 1.00D-14 5.56D-09 XBig12= 2.09D-12 3.23D-07. 3 vectors produced by pass 7 Test12= 1.00D-14 5.56D-09 XBig12= 2.31D-15 8.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 116 with 18 vectors. Isotropic polarizability for W= 0.000000 67.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (?A) (?A) (?A) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -101.52525 -10.26255 -10.18488 -10.18487 -10.18481 Alpha occ. eigenvalues -- -9.44170 -7.20478 -7.19629 -7.19628 -0.86009 Alpha occ. eigenvalues -- -0.76377 -0.69818 -0.69815 -0.54992 -0.46680 Alpha occ. eigenvalues -- -0.45074 -0.45072 -0.40024 -0.40021 -0.37483 Alpha occ. eigenvalues -- -0.35319 -0.35319 -0.34601 -0.29492 -0.29492 Alpha virt. eigenvalues -- 0.00959 0.08513 0.14632 0.14636 0.14839 Alpha virt. eigenvalues -- 0.15926 0.15927 0.18936 0.18939 0.20564 Alpha virt. eigenvalues -- 0.22057 0.23350 0.23350 0.36879 0.42610 Alpha virt. eigenvalues -- 0.46771 0.46771 0.49661 0.49664 0.54177 Alpha virt. eigenvalues -- 0.54178 0.55606 0.68454 0.68455 0.69860 Alpha virt. eigenvalues -- 0.71965 0.71967 0.73544 0.85655 0.87919 Alpha virt. eigenvalues -- 0.87919 0.89022 0.90406 0.90406 0.91391 Alpha virt. eigenvalues -- 0.92085 0.93869 0.93869 0.94638 0.98218 Alpha virt. eigenvalues -- 0.98221 1.05292 1.05294 1.17360 1.41878 Alpha virt. eigenvalues -- 1.41881 1.44499 1.44502 1.63067 1.71295 Alpha virt. eigenvalues -- 1.83028 1.83028 1.89883 1.96386 1.96387 Alpha virt. eigenvalues -- 2.07576 2.07578 2.10660 2.22546 2.23793 Alpha virt. eigenvalues -- 2.23794 2.25476 2.45349 2.48940 2.48940 Alpha virt. eigenvalues -- 2.68219 2.68220 4.11620 4.28035 4.28039 Alpha virt. eigenvalues -- 4.29387 4.54898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947155 0.368137 -0.030367 -0.030367 -0.027529 0.368137 2 C 0.368137 5.147056 0.372812 0.372812 0.363518 -0.059142 3 H -0.030367 0.372812 0.541795 -0.027434 -0.026746 0.005144 4 H -0.030367 0.372812 -0.027434 0.541795 -0.026746 -0.004231 5 H -0.027529 0.363518 -0.026746 -0.026746 0.546171 -0.003439 6 C 0.368137 -0.059142 0.005144 -0.004231 -0.003439 5.147056 7 H -0.030367 0.005144 -0.000172 -0.000041 -0.000052 0.372812 8 H -0.027529 -0.003439 -0.000052 -0.000035 0.002090 0.363518 9 H -0.030367 -0.004231 -0.000041 0.003779 -0.000035 0.372812 10 C 0.368137 -0.059142 -0.004231 0.005144 -0.003439 -0.059142 11 H -0.030367 0.005144 -0.000041 -0.000172 -0.000052 -0.004231 12 H -0.030367 -0.004231 0.003779 -0.000041 -0.000035 0.005144 13 H -0.027529 -0.003439 -0.000035 -0.000052 0.002090 -0.003439 14 Cl 0.241434 -0.069249 -0.001331 -0.001331 0.005273 -0.069249 7 8 9 10 11 12 1 C -0.030367 -0.027529 -0.030367 0.368137 -0.030367 -0.030367 2 C 0.005144 -0.003439 -0.004231 -0.059142 0.005144 -0.004231 3 H -0.000172 -0.000052 -0.000041 -0.004231 -0.000041 0.003779 4 H -0.000041 -0.000035 0.003779 0.005144 -0.000172 -0.000041 5 H -0.000052 0.002090 -0.000035 -0.003439 -0.000052 -0.000035 6 C 0.372812 0.363518 0.372812 -0.059142 -0.004231 0.005144 7 H 0.541795 -0.026746 -0.027434 -0.004231 0.003779 -0.000041 8 H -0.026746 0.546171 -0.026746 -0.003439 -0.000035 -0.000052 9 H -0.027434 -0.026746 0.541795 0.005144 -0.000041 -0.000172 10 C -0.004231 -0.003439 0.005144 5.147056 0.372812 0.372812 11 H 0.003779 -0.000035 -0.000041 0.372812 0.541795 -0.027434 12 H -0.000041 -0.000052 -0.000172 0.372812 -0.027434 0.541795 13 H -0.000035 0.002090 -0.000052 0.363518 -0.026746 -0.026746 14 Cl -0.001331 0.005273 -0.001331 -0.069249 -0.001331 -0.001331 13 14 1 C -0.027529 0.241434 2 C -0.003439 -0.069249 3 H -0.000035 -0.001331 4 H -0.000052 -0.001331 5 H 0.002090 0.005273 6 C -0.003439 -0.069249 7 H -0.000035 -0.001331 8 H 0.002090 0.005273 9 H -0.000052 -0.001331 10 C 0.363518 -0.069249 11 H -0.026746 -0.001331 12 H -0.026746 -0.001331 13 H 0.546171 0.005273 14 Cl 0.005273 17.143351 Mulliken charges: 1 1 C -0.028211 2 C -0.431749 3 H 0.166921 4 H 0.166921 5 H 0.168933 6 C -0.431749 7 H 0.166921 8 H 0.168933 9 H 0.166921 10 C -0.431749 11 H 0.166921 12 H 0.166921 13 H 0.168933 14 Cl -0.184871 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028211 2 C 0.071027 6 C 0.071027 10 C 0.071027 14 Cl -0.184871 APT charges: 1 1 C 0.752981 2 C -0.009015 3 H -0.009674 4 H -0.009674 5 H -0.013704 6 C -0.008852 7 H -0.009592 8 H -0.013618 9 H -0.009335 10 C -0.008852 11 H -0.009592 12 H -0.009335 13 H -0.013618 14 Cl -0.629526 Sum of APT charges = -0.00141 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.752981 2 C -0.042068 6 C -0.041398 10 C -0.041398 14 Cl -0.629526 Electronic spatial extent (au): = 578.9135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.3377 Tot= 3.3377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5798 YY= -38.5798 ZZ= -41.2499 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8901 YY= 0.8901 ZZ= -1.7801 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.8637 ZZZ= -2.9070 XYY= -0.0000 XXY= 0.8637 XXZ= 0.3121 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.3121 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -213.7625 YYYY= -213.7625 ZZZZ= -321.8081 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.4088 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.2542 XXZZ= -94.9709 YYZZ= -94.9709 XXYZ= 0.4088 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.386055854440D+02 E-N=-1.935480965535D+03 KE= 6.150120005579D+02 Symmetry A' KE= 5.260840850730D+02 Symmetry A" KE= 8.892791548491D+01 Exact polarizability: 60.687 0.000 60.636 -0.000 -0.012 81.135 Approx polarizability: 63.985 -0.000 63.985 -0.000 0.000 91.275 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 --- -20.8122 -10.7541 -0.3949 -0.2030 1.2909 16.1363 Low frequencies --- 237.0229 286.3134 287.2480 Diagonal vibrational polarizability: 1.5201843 1.5136123 16.2340319 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 -- 237.0196 286.3129 287.2446 Red. masses -- 1.0118 1.1518 1.2742 Frc consts -- 0.0335 0.0556 0.0619 IR Inten -- 0.0016 0.1324 0.3278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.03 0.00 -0.03 -0.00 0.00 2 6 -0.01 -0.00 -0.00 -0.00 0.01 -0.04 -0.06 -0.00 0.00 3 1 0.14 0.07 0.25 -0.00 0.03 -0.07 -0.30 -0.14 -0.38 4 1 0.14 -0.07 -0.25 0.00 0.03 -0.07 -0.30 0.14 0.38 5 1 -0.32 -0.00 -0.00 0.00 -0.04 -0.04 0.40 0.00 0.00 6 6 0.00 0.01 -0.00 0.01 0.04 0.02 -0.03 -0.02 0.06 7 1 -0.14 -0.09 -0.29 0.21 0.16 0.36 -0.16 -0.07 -0.08 8 1 0.18 0.32 -0.00 -0.17 -0.32 0.02 0.13 0.12 0.06 9 1 -0.01 -0.17 0.28 0.01 0.27 -0.29 -0.04 -0.14 0.26 10 6 0.00 -0.01 0.00 -0.01 0.04 0.02 -0.03 0.02 -0.06 11 1 -0.14 0.09 0.29 -0.21 0.16 0.36 -0.16 0.07 0.08 12 1 -0.01 0.17 -0.28 -0.01 0.27 -0.29 -0.04 0.14 -0.26 13 1 0.18 -0.32 0.00 0.17 -0.32 0.02 0.13 -0.12 -0.06 14 17 -0.00 -0.00 0.00 0.00 -0.05 0.00 0.06 0.00 -0.00 4 5 6 ?A ?A ?A Frequencies -- 295.0590 295.1346 361.4875 Red. masses -- 2.2276 1.8819 3.8485 Frc consts -- 0.1143 0.0966 0.2963 IR Inten -- 1.8682 1.6747 21.2896 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.03 -0.00 0.00 -0.00 0.00 0.01 2 6 0.00 0.01 0.20 -0.11 0.00 0.00 -0.00 -0.06 -0.17 3 1 0.00 -0.06 0.31 0.03 0.02 0.31 -0.01 0.02 -0.29 4 1 -0.00 -0.06 0.31 0.03 -0.02 -0.31 0.01 0.02 -0.29 5 1 0.00 0.24 0.21 -0.49 0.00 0.00 0.00 -0.30 -0.18 6 6 -0.06 -0.09 -0.10 -0.01 -0.05 0.15 -0.05 0.03 -0.16 7 1 -0.01 -0.04 0.04 -0.03 0.02 0.36 0.00 -0.01 -0.29 8 1 -0.29 -0.26 -0.11 0.05 -0.27 0.16 -0.25 0.15 -0.17 9 1 0.02 -0.05 -0.36 -0.04 0.02 0.11 0.02 -0.01 -0.28 10 6 0.06 -0.09 -0.10 -0.01 0.05 -0.15 0.05 0.03 -0.16 11 1 0.01 -0.04 0.04 -0.03 -0.02 -0.36 -0.00 -0.01 -0.29 12 1 -0.02 -0.05 -0.36 -0.04 -0.02 -0.11 -0.02 -0.01 -0.28 13 1 0.29 -0.26 -0.11 0.05 0.27 -0.16 0.25 0.15 -0.17 14 17 -0.00 0.09 0.00 0.07 0.00 0.00 0.00 -0.00 0.23 7 8 9 ?A ?A ?A Frequencies -- 403.4111 404.2220 526.9876 Red. masses -- 2.4354 2.4348 3.2056 Frc consts -- 0.2335 0.2344 0.5245 IR Inten -- 0.9188 0.9295 79.8530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.17 0.00 0.17 0.00 0.00 0.00 -0.00 0.34 2 6 0.00 0.18 -0.08 -0.16 0.00 -0.00 0.00 -0.13 0.02 3 1 -0.00 0.20 -0.12 -0.31 -0.30 0.06 -0.00 -0.01 -0.15 4 1 0.00 0.20 -0.12 -0.31 0.30 -0.06 0.00 -0.01 -0.15 5 1 0.00 0.10 -0.08 -0.26 0.00 -0.00 -0.00 -0.48 0.01 6 6 -0.14 -0.07 0.04 0.09 -0.15 -0.07 -0.11 0.06 0.02 7 1 -0.45 -0.05 0.11 -0.06 -0.15 -0.07 -0.01 0.00 -0.16 8 1 -0.16 -0.17 0.04 0.01 -0.16 -0.07 -0.41 0.24 0.01 9 1 0.00 -0.32 0.01 0.20 -0.30 -0.13 -0.01 0.01 -0.15 10 6 0.14 -0.07 0.04 0.09 0.15 0.07 0.11 0.06 0.02 11 1 0.45 -0.05 0.11 -0.06 0.15 0.07 0.01 0.00 -0.16 12 1 -0.00 -0.32 0.01 0.20 0.30 0.13 0.01 0.01 -0.15 13 1 0.16 -0.17 0.04 0.01 0.16 0.07 0.41 0.24 0.01 14 17 0.00 -0.05 -0.00 -0.05 -0.00 -0.00 -0.00 0.00 -0.11 10 11 12 A1 E E Frequencies -- 804.3887 940.5263 940.6225 Red. masses -- 3.2232 1.6087 1.6063 Frc consts -- 1.2288 0.8384 0.8373 IR Inten -- 25.4988 0.1329 0.1270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.22 0.00 -0.12 -0.00 -0.12 -0.00 -0.00 2 6 0.00 0.23 -0.03 0.00 0.09 -0.11 -0.07 0.00 -0.00 3 1 0.00 0.33 -0.16 0.04 -0.03 0.17 0.09 0.31 -0.07 4 1 -0.00 0.33 -0.16 -0.04 -0.03 0.17 0.09 -0.31 0.07 5 1 -0.00 -0.00 -0.04 -0.00 0.57 -0.09 0.12 0.00 -0.00 6 6 0.19 -0.11 -0.03 -0.07 -0.03 0.06 0.05 -0.07 -0.10 7 1 0.28 -0.16 -0.16 0.28 -0.10 -0.15 0.15 0.00 0.11 8 1 -0.00 0.00 -0.04 -0.19 0.23 0.05 0.46 -0.19 -0.08 9 1 0.28 -0.16 -0.16 -0.18 0.21 -0.02 -0.16 0.10 0.18 10 6 -0.19 -0.11 -0.03 0.07 -0.03 0.06 0.05 0.07 0.10 11 1 -0.28 -0.16 -0.16 -0.28 -0.10 -0.15 0.15 -0.00 -0.11 12 1 -0.28 -0.16 -0.16 0.18 0.21 -0.02 -0.16 -0.10 -0.18 13 1 0.00 0.00 -0.04 0.19 0.23 0.05 0.46 0.19 0.08 14 17 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 14 15 A2 E E Frequencies -- 988.3350 1060.9218 1061.0587 Red. masses -- 1.2003 1.4137 1.4154 Frc consts -- 0.6908 0.9375 0.9389 IR Inten -- 0.0000 0.0524 0.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.07 -0.00 -0.07 0.00 -0.00 2 6 0.08 -0.00 -0.00 0.00 -0.09 -0.08 -0.08 -0.00 -0.00 3 1 -0.11 -0.36 0.07 0.04 -0.25 0.25 0.07 0.30 -0.07 4 1 -0.11 0.36 -0.07 -0.04 -0.25 0.25 0.07 -0.30 0.07 5 1 -0.16 0.00 -0.00 -0.00 0.42 -0.05 0.11 0.00 -0.00 6 6 -0.04 -0.07 0.00 0.07 0.04 0.04 0.05 -0.07 0.07 7 1 0.37 -0.09 -0.07 -0.16 -0.00 -0.07 0.31 -0.18 -0.25 8 1 0.08 0.14 0.00 -0.23 0.02 0.03 -0.29 0.23 0.05 9 1 -0.26 0.28 0.07 0.31 -0.23 -0.18 0.09 0.03 -0.19 10 6 -0.04 0.07 -0.00 -0.07 0.04 0.04 0.05 0.07 -0.07 11 1 0.37 0.09 0.07 0.16 -0.00 -0.07 0.31 0.18 0.25 12 1 -0.26 -0.28 -0.07 -0.31 -0.23 -0.18 0.09 -0.03 0.19 13 1 0.08 -0.14 -0.00 0.23 0.02 0.03 -0.29 -0.23 -0.05 14 17 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 16 17 18 A1 E E Frequencies -- 1174.8872 1273.8664 1274.2647 Red. masses -- 1.7836 2.6793 2.6719 Frc consts -- 1.4506 2.5616 2.5561 IR Inten -- 138.4440 15.8208 15.9406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.00 0.34 -0.00 0.34 0.00 -0.00 2 6 -0.00 -0.02 -0.10 0.00 -0.09 0.00 -0.13 -0.00 0.00 3 1 0.07 -0.11 0.23 -0.00 -0.20 0.13 0.12 0.40 0.00 4 1 -0.07 -0.11 0.23 0.00 -0.20 0.13 0.12 -0.40 -0.00 5 1 -0.00 0.41 -0.07 -0.00 -0.09 0.01 0.32 -0.00 0.00 6 6 -0.02 0.01 -0.10 -0.02 -0.12 -0.00 -0.10 -0.02 0.00 7 1 -0.06 0.12 0.22 0.44 -0.13 -0.06 0.05 0.03 0.12 8 1 0.35 -0.20 -0.07 0.18 0.22 -0.01 0.01 0.18 0.01 9 1 -0.13 -0.01 0.22 -0.16 0.21 -0.07 -0.29 0.24 0.11 10 6 0.02 0.01 -0.10 0.02 -0.12 -0.00 -0.10 0.02 -0.00 11 1 0.06 0.12 0.22 -0.44 -0.13 -0.06 0.05 -0.03 -0.12 12 1 0.13 -0.01 0.22 0.16 0.21 -0.07 -0.29 -0.24 -0.11 13 1 -0.35 -0.20 -0.07 -0.18 0.22 -0.01 0.01 -0.18 -0.01 14 17 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 20 21 ?B ?B ?B Frequencies -- 1427.8737 1427.9672 1451.5977 Red. masses -- 1.2548 1.2555 1.2195 Frc consts -- 1.5073 1.5083 1.5140 IR Inten -- 12.4418 12.4387 1.5838 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 0.00 0.03 0.00 -0.00 -0.00 -0.00 2 6 -0.01 0.00 -0.00 -0.00 -0.11 0.04 -0.00 -0.08 0.03 3 1 0.01 0.01 0.04 0.14 0.34 -0.24 0.09 0.24 -0.20 4 1 0.01 -0.01 -0.04 -0.14 0.34 -0.24 -0.09 0.24 -0.20 5 1 0.07 -0.00 -0.00 0.00 0.49 0.05 0.00 0.36 0.04 6 6 -0.09 0.04 0.03 0.05 -0.04 -0.02 -0.06 0.04 0.03 7 1 0.33 -0.04 -0.20 -0.18 0.03 0.15 0.24 -0.04 -0.19 8 1 0.39 -0.19 0.04 -0.19 0.18 -0.03 0.31 -0.17 0.04 9 1 0.20 -0.25 -0.23 -0.12 0.16 0.10 0.16 -0.19 -0.19 10 6 -0.09 -0.04 -0.03 -0.05 -0.04 -0.02 0.06 0.04 0.03 11 1 0.33 0.04 0.20 0.18 0.03 0.15 -0.24 -0.04 -0.19 12 1 0.20 0.25 0.23 0.12 0.16 0.10 -0.16 -0.19 -0.19 13 1 0.39 0.19 -0.04 0.19 0.18 -0.03 -0.31 -0.17 0.04 14 17 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 22 23 24 ?C ?C ?C Frequencies -- 1493.8965 1505.2162 1505.3100 Red. masses -- 1.0465 1.0471 1.0470 Frc consts -- 1.3760 1.3978 1.3978 IR Inten -- 0.0132 0.0361 0.0381 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 2 6 -0.03 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.04 3 1 0.03 -0.08 0.25 -0.01 0.05 -0.11 0.31 0.28 0.31 4 1 0.03 0.08 -0.25 -0.01 -0.05 0.11 -0.31 0.28 0.31 5 1 0.40 -0.00 -0.00 -0.17 -0.00 -0.00 0.00 -0.25 -0.03 6 6 0.02 0.03 0.00 -0.02 0.02 -0.03 0.02 0.00 0.02 7 1 0.06 -0.08 -0.27 0.36 0.10 0.21 -0.17 -0.10 -0.25 8 1 -0.21 -0.37 0.00 -0.23 0.03 -0.03 0.04 -0.19 0.02 9 1 -0.10 0.02 0.27 0.05 -0.35 0.33 -0.08 0.22 -0.06 10 6 0.02 -0.03 -0.00 -0.02 -0.02 0.03 -0.02 0.00 0.02 11 1 0.06 0.08 0.27 0.36 -0.10 -0.21 0.17 -0.10 -0.25 12 1 -0.10 -0.02 -0.27 0.05 0.35 -0.33 0.08 0.22 -0.06 13 1 -0.21 0.37 -0.00 -0.23 -0.03 0.03 -0.04 -0.19 0.02 14 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 25 26 27 ?C ?C ?C Frequencies -- 1515.4480 1515.8564 1533.2635 Red. masses -- 1.0545 1.0544 1.0508 Frc consts -- 1.4268 1.4275 1.4555 IR Inten -- 8.3573 8.2825 7.3247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.04 -0.00 0.00 0.00 0.00 0.04 2 6 0.00 0.01 -0.01 -0.04 0.00 -0.00 -0.00 0.02 0.02 3 1 0.08 0.07 0.10 0.04 -0.16 0.37 -0.24 -0.22 -0.22 4 1 -0.08 0.07 0.10 0.04 0.16 -0.37 0.24 -0.22 -0.22 5 1 -0.00 -0.11 -0.02 0.56 -0.00 -0.00 0.00 0.21 0.02 6 6 -0.02 -0.02 0.01 -0.00 -0.02 -0.01 0.02 -0.01 0.02 7 1 -0.16 0.07 0.25 0.04 0.08 0.26 -0.30 -0.09 -0.22 8 1 0.29 0.38 0.01 0.04 0.27 -0.01 0.17 -0.11 0.02 9 1 0.12 0.03 -0.37 0.09 -0.12 -0.08 -0.08 0.31 -0.20 10 6 0.02 -0.02 0.01 -0.00 0.02 0.01 -0.02 -0.01 0.02 11 1 0.16 0.07 0.25 0.04 -0.08 -0.26 0.30 -0.09 -0.22 12 1 -0.12 0.03 -0.37 0.09 0.12 0.08 0.08 0.31 -0.20 13 1 -0.29 0.38 0.01 0.04 -0.27 0.01 -0.17 -0.11 0.02 14 17 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 29 30 E E A1 Frequencies -- 3051.5713 3052.9503 3060.6784 Red. masses -- 1.0374 1.0371 1.0380 Frc consts -- 5.6918 5.6952 5.7288 IR Inten -- 18.4772 18.7912 28.4549 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 0.03 -0.03 -0.00 0.02 -0.02 3 1 -0.00 -0.00 0.00 0.32 -0.18 -0.14 0.23 -0.13 -0.10 4 1 -0.00 0.00 -0.00 -0.32 -0.18 -0.14 -0.23 -0.13 -0.10 5 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.60 0.00 -0.01 0.42 6 6 0.02 -0.01 -0.02 -0.01 0.01 0.01 0.02 -0.01 -0.02 7 1 0.00 0.31 -0.12 -0.00 -0.18 0.07 0.00 0.26 -0.10 8 1 -0.01 0.01 0.52 0.01 -0.00 -0.30 -0.01 0.01 0.42 9 1 -0.27 -0.16 -0.12 0.16 0.09 0.07 -0.23 -0.13 -0.10 10 6 0.02 0.01 0.02 0.01 0.01 0.01 -0.02 -0.01 -0.02 11 1 0.00 -0.31 0.12 0.00 -0.18 0.07 -0.00 0.26 -0.10 12 1 -0.27 0.16 0.12 -0.16 0.09 0.07 0.23 -0.13 -0.10 13 1 -0.01 -0.01 -0.52 -0.01 -0.00 -0.30 0.01 0.01 0.42 14 17 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 31 32 33 E E ?D Frequencies -- 3121.0627 3122.1610 3127.5132 Red. masses -- 1.0991 1.0993 1.0989 Frc consts -- 6.3078 6.3135 6.3330 IR Inten -- 10.0491 9.5218 60.2417 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 -0.03 -0.07 0.00 -0.02 -0.05 3 1 -0.02 0.01 0.01 -0.36 0.20 0.13 -0.25 0.14 0.09 4 1 -0.02 -0.01 -0.01 0.36 0.20 0.13 0.25 0.14 0.09 5 1 0.00 -0.00 -0.00 0.00 -0.02 0.54 0.00 -0.02 0.39 6 6 -0.02 0.02 -0.06 0.02 -0.00 0.03 -0.02 0.01 -0.05 7 1 -0.01 -0.37 0.12 0.00 0.17 -0.06 -0.00 -0.28 0.09 8 1 -0.02 0.01 0.46 0.01 -0.00 -0.27 -0.01 0.01 0.39 9 1 0.29 0.17 0.11 -0.20 -0.12 -0.08 0.25 0.15 0.09 10 6 -0.02 -0.02 0.06 -0.02 -0.00 0.03 0.02 0.01 -0.05 11 1 -0.01 0.37 -0.12 -0.00 0.17 -0.06 0.00 -0.28 0.09 12 1 0.29 -0.17 -0.11 0.20 -0.12 -0.08 -0.25 0.15 0.09 13 1 -0.02 -0.01 -0.46 -0.01 -0.00 -0.27 0.01 0.01 0.39 14 17 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 34 35 36 ?D ?D ?D Frequencies -- 3142.6567 3145.3148 3145.3305 Red. masses -- 1.1051 1.1043 1.1043 Frc consts -- 6.4306 6.4368 6.4369 IR Inten -- 0.5522 47.1179 47.9676 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 0.05 0.00 0.00 -0.08 0.00 -0.00 -0.00 -0.00 -0.00 3 1 -0.28 0.16 0.12 0.50 -0.29 -0.21 -0.02 0.01 0.01 4 1 -0.28 -0.16 -0.12 0.50 0.29 0.21 0.02 0.01 0.01 5 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.03 6 6 -0.03 -0.05 -0.00 -0.02 -0.03 -0.00 -0.03 -0.06 0.00 7 1 -0.00 0.41 -0.15 -0.00 0.21 -0.08 -0.01 0.48 -0.18 8 1 -0.00 -0.01 0.00 -0.00 -0.00 0.03 -0.01 -0.01 -0.02 9 1 0.36 0.20 0.15 0.21 0.12 0.09 0.39 0.22 0.17 10 6 -0.03 0.05 0.00 -0.02 0.03 0.00 0.03 -0.06 0.00 11 1 -0.00 -0.41 0.15 -0.00 -0.21 0.08 0.01 0.48 -0.18 12 1 0.36 -0.20 -0.15 0.21 -0.12 -0.09 -0.39 0.22 0.17 13 1 -0.00 0.01 -0.00 -0.00 0.00 -0.03 0.01 -0.01 -0.02 14 17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 17 and mass 34.96885 Molecular mass: 92.03928 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 401.661336 616.744780 616.744780 X -0.000000 0.453268 0.891374 Y -0.000000 0.891374 -0.453268 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.21564 0.14044 0.14044 Rotational constants (GHZ): 4.49319 2.92624 2.92624 Zero-point vibrational energy 322761.0 (Joules/Mol) 77.14172 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 341.02 411.94 413.28 424.52 424.63 (Kelvin) 520.10 580.42 581.59 758.22 1157.34 1353.21 1353.35 1421.99 1526.43 1526.63 1690.40 1832.81 1833.38 2054.39 2054.53 2088.53 2149.38 2165.67 2165.81 2180.39 2180.98 2206.02 4390.53 4392.51 4403.63 4490.51 4492.09 4499.79 4521.58 4525.41 4525.43 Zero-point correction= 0.122933 (Hartree/Particle) Thermal correction to Energy= 0.129519 Thermal correction to Enthalpy= 0.130464 Thermal correction to Gibbs Free Energy= 0.094340 Sum of electronic and zero-point Energies= -617.940328 Sum of electronic and thermal Energies= -617.933741 Sum of electronic and thermal Enthalpies= -617.932797 Sum of electronic and thermal Free Energies= -617.968920 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.275 23.990 76.028 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.471 Rotational 0.889 2.981 24.344 Vibrational 79.497 18.028 12.213 Vibration 1 0.656 1.784 1.825 Vibration 2 0.684 1.699 1.496 Vibration 3 0.684 1.697 1.490 Vibration 4 0.689 1.683 1.445 Vibration 5 0.689 1.683 1.444 Vibration 6 0.736 1.552 1.116 Vibration 7 0.769 1.463 0.950 Vibration 8 0.769 1.461 0.947 Vibration 9 0.882 1.190 0.594 Q Log10(Q) Ln(Q) Total Bot 0.404071D-43 -43.393543 -99.917325 Total V=0 0.141819D+14 13.151734 30.282986 Vib (Bot) 0.249622D-55 -55.602716 -128.029986 Vib (Bot) 1 0.828393D+00 -0.081763 -0.188267 Vib (Bot) 2 0.669252D+00 -0.174410 -0.401594 Vib (Bot) 3 0.666746D+00 -0.176039 -0.405346 Vib (Bot) 4 0.646318D+00 -0.189554 -0.436463 Vib (Bot) 5 0.646126D+00 -0.189683 -0.436761 Vib (Bot) 6 0.506542D+00 -0.295385 -0.680148 Vib (Bot) 7 0.440717D+00 -0.355841 -0.819353 Vib (Bot) 8 0.439569D+00 -0.356973 -0.821960 Vib (Bot) 9 0.304328D+00 -0.516658 -1.189650 Vib (V=0) 0.876113D+01 0.942560 2.170325 Vib (V=0) 1 0.146759D+01 0.166606 0.383623 Vib (V=0) 2 0.133540D+01 0.125612 0.289233 Vib (V=0) 3 0.133340D+01 0.124959 0.287730 Vib (V=0) 4 0.131715D+01 0.119634 0.275467 Vib (V=0) 5 0.131699D+01 0.119584 0.275351 Vib (V=0) 6 0.121175D+01 0.083412 0.192064 Vib (V=0) 7 0.116651D+01 0.066887 0.154014 Vib (V=0) 8 0.116575D+01 0.066605 0.153363 Vib (V=0) 9 0.108533D+01 0.035563 0.081887 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.347067D+08 7.540414 17.362444 Rotational 0.466401D+05 4.668760 10.750217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003677 0.000006486 0.000015855 2 6 0.000009783 0.000017257 -0.000055259 3 1 0.000005981 -0.000006899 0.000000994 4 1 -0.000008992 0.000001588 0.000000994 5 1 -0.000002017 -0.000003558 0.000003495 6 6 0.000065514 0.000010070 0.000014035 7 1 -0.000005352 -0.000010632 -0.000016190 8 1 -0.000040910 0.000021172 -0.000003563 9 1 -0.000015133 0.000006267 0.000011919 10 6 -0.000025008 0.000061385 0.000014035 11 1 -0.000006374 -0.000010053 -0.000016190 12 1 0.000013149 -0.000009766 0.000011919 13 1 0.000039178 -0.000024228 -0.000003563 14 17 -0.000033497 -0.000059089 0.000021518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065514 RMS 0.000023958 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071244 RMS 0.000019689 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 --- 0.00267 0.00385 0.00390 0.03123 0.04529 Eigenvalues --- 0.04533 0.04649 0.04700 0.04824 0.04832 Eigenvalues --- 0.06804 0.06809 0.12638 0.12640 0.12685 Eigenvalues --- 0.13116 0.13166 0.13223 0.14603 0.15083 Eigenvalues --- 0.15103 0.17336 0.18871 0.18885 0.28805 Eigenvalues --- 0.28808 0.32076 0.33682 0.33720 0.33900 Eigenvalues --- 0.34164 0.34394 0.34394 0.34898 0.34918 Eigenvalues --- 0.35050 Angle between quadratic step and forces= 69.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00075146 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.39D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88432 -0.00005 0.00000 -0.00016 -0.00021 2.88411 R2 2.88432 -0.00000 0.00000 -0.00005 -0.00021 2.88411 R3 2.88432 -0.00000 0.00000 -0.00005 -0.00021 2.88411 R4 3.56861 -0.00007 0.00000 -0.00036 -0.00036 3.56826 R5 2.06710 0.00001 0.00000 0.00002 0.00002 2.06711 R6 2.06710 0.00001 0.00000 0.00002 0.00002 2.06711 R7 2.07300 0.00001 0.00000 0.00002 0.00002 2.07302 R8 2.06710 0.00002 0.00000 0.00005 0.00002 2.06711 R9 2.07300 0.00000 0.00000 0.00002 0.00002 2.07302 R10 2.06710 0.00002 0.00000 0.00005 0.00002 2.06711 R11 2.06710 0.00002 0.00000 0.00005 0.00002 2.06711 R12 2.06710 0.00002 0.00000 0.00005 0.00002 2.06711 R13 2.07300 0.00000 0.00000 0.00002 0.00002 2.07302 A1 1.95767 -0.00001 0.00000 0.00001 -0.00006 1.95760 A2 1.95767 -0.00001 0.00000 0.00001 -0.00006 1.95760 A3 1.86086 0.00001 0.00000 -0.00001 0.00007 1.86093 A4 1.95767 0.00004 0.00000 0.00039 -0.00006 1.95760 A5 1.86086 -0.00002 0.00000 -0.00022 0.00007 1.86093 A6 1.86086 -0.00002 0.00000 -0.00022 0.00007 1.86093 A7 1.94290 -0.00000 0.00000 0.00002 0.00002 1.94291 A8 1.94290 -0.00000 0.00000 0.00002 0.00002 1.94291 A9 1.89872 0.00000 0.00000 0.00001 0.00002 1.89874 A10 1.89973 0.00001 0.00000 0.00006 0.00006 1.89979 A11 1.88904 -0.00000 0.00000 -0.00006 -0.00006 1.88898 A12 1.88904 -0.00000 0.00000 -0.00006 -0.00006 1.88898 A13 1.94290 0.00000 0.00000 0.00004 0.00002 1.94291 A14 1.89872 0.00006 0.00000 0.00046 0.00002 1.89874 A15 1.94290 -0.00001 0.00000 -0.00011 0.00002 1.94291 A16 1.88904 -0.00002 0.00000 -0.00009 -0.00006 1.88898 A17 1.89973 0.00000 0.00000 0.00001 0.00006 1.89979 A18 1.88904 -0.00003 0.00000 -0.00033 -0.00006 1.88898 A19 1.94290 0.00000 0.00000 0.00004 0.00002 1.94291 A20 1.94290 -0.00001 0.00000 -0.00011 0.00002 1.94291 A21 1.89872 0.00006 0.00000 0.00046 0.00002 1.89874 A22 1.89973 0.00000 0.00000 0.00001 0.00006 1.89979 A23 1.88904 -0.00002 0.00000 -0.00009 -0.00006 1.88898 A24 1.88904 -0.00003 0.00000 -0.00033 -0.00006 1.88898 D1 -3.09225 0.00002 0.00000 0.00022 -0.00014 -3.09239 D2 -0.96926 0.00002 0.00000 0.00032 -0.00004 -0.96930 D3 1.11084 0.00002 0.00000 0.00027 -0.00009 1.11075 D4 0.96926 -0.00002 0.00000 -0.00032 0.00004 0.96930 D5 3.09225 -0.00002 0.00000 -0.00022 0.00014 3.09239 D6 -1.11084 -0.00002 0.00000 -0.00027 0.00009 -1.11075 D7 -1.06150 -0.00000 0.00000 -0.00005 -0.00005 -1.06155 D8 1.06150 0.00000 0.00000 0.00005 0.00005 1.06155 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.09225 -0.00000 0.00000 0.00090 0.00014 3.09239 D11 -1.11084 0.00000 0.00000 0.00111 0.00009 -1.11075 D12 0.96926 -0.00000 0.00000 0.00093 0.00004 0.96930 D13 -0.96926 0.00001 0.00000 0.00123 -0.00004 -0.96930 D14 1.11084 0.00002 0.00000 0.00145 -0.00009 1.11075 D15 -3.09225 0.00001 0.00000 0.00127 -0.00014 -3.09239 D16 1.06150 0.00000 0.00000 0.00104 0.00005 1.06155 D17 3.14159 0.00001 0.00000 0.00125 0.00000 3.14159 D18 -1.06150 0.00000 0.00000 0.00107 -0.00005 -1.06155 D19 -3.09225 0.00000 0.00000 -0.00090 -0.00014 -3.09239 D20 -0.96926 0.00000 0.00000 -0.00093 -0.00004 -0.96930 D21 1.11084 -0.00000 0.00000 -0.00111 -0.00009 1.11075 D22 0.96926 -0.00001 0.00000 -0.00123 0.00004 0.96930 D23 3.09225 -0.00001 0.00000 -0.00127 0.00014 3.09239 D24 -1.11084 -0.00002 0.00000 -0.00145 0.00009 -1.11075 D25 -1.06150 -0.00000 0.00000 -0.00104 -0.00005 -1.06155 D26 1.06150 -0.00000 0.00000 -0.00107 0.00005 1.06155 D27 3.14159 -0.00001 0.00000 -0.00125 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-6.009605D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5263 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5263 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5263 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8884 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,5) 1.097 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R9 R(6,8) 1.097 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0939 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0939 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0939 -DE/DX = 0.0 ! ! R13 R(10,13) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.166 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.166 -DE/DX = 0.0 ! ! A3 A(2,1,14) 106.6197 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.166 -DE/DX = 0.0 ! ! A5 A(6,1,14) 106.6197 -DE/DX = 0.0 ! ! A6 A(10,1,14) 106.6197 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3198 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3198 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.7886 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.8466 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2339 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2339 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.3198 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.7886 -DE/DX = 0.0001 ! ! A15 A(1,6,9) 111.3198 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.2339 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.8466 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2339 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.3198 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.3198 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.7886 -DE/DX = 0.0001 ! ! A22 A(11,10,12) 108.8466 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.2339 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.2339 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.173 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -55.5343 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 63.6463 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 55.5343 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 177.173 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -63.6463 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.8193 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.8193 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 177.173 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -63.6463 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 55.5343 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -55.5343 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 63.6463 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -177.173 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.8193 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 180.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -60.8193 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -177.173 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -55.5343 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 63.6463 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 55.5343 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 177.173 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -63.6463 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.8193 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.8193 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -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 0.131316D+01 0.333772D+01 0.111334D+02 x -0.614709D+00 -0.156243D+01 -0.521172D+01 y -0.108437D+01 -0.275619D+01 -0.919367D+01 z 0.413121D+00 0.105005D+01 0.350259D+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 0.674860D+02 0.100004D+02 0.111269D+02 aniso 0.204734D+02 0.303385D+01 0.337561D+01 xx 0.651648D+02 0.965642D+01 0.107442D+02 yx 0.789908D+01 0.117052D+01 0.130238D+01 yy 0.746212D+02 0.110577D+02 0.123034D+02 zx -0.302346D+01 -0.448031D+00 -0.498501D+00 zy -0.533350D+01 -0.790343D+00 -0.879375D+00 zz 0.626719D+02 0.928702D+01 0.103332D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 0.10070368 6 1.36299216 2.40437033 0.92566987 1 3.31315030 2.43534978 0.24097228 1 0.38797481 4.09357656 0.24097228 1 1.40168223 2.47262109 2.99718282 6 -2.76374187 -0.02179933 0.92566987 1 -3.73912870 -1.71079224 0.24097228 1 -2.84219379 -0.02241813 2.99718282 1 -3.76564993 1.65159744 0.24097228 6 1.40074971 -2.38257101 0.92566987 1 0.45249962 -4.08694722 0.24097228 1 3.35115389 -2.38278432 0.24097228 1 1.44051156 -2.45020296 2.99718282 17 -0.00000000 -0.00000000 -3.46790794 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.131316D+01 0.333772D+01 0.111334D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.131316D+01 0.333772D+01 0.111334D+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 0.674860D+02 0.100004D+02 0.111269D+02 aniso 0.204734D+02 0.303385D+01 0.337561D+01 xx 0.606746D+02 0.899104D+01 0.100039D+02 yx -0.218093D-01 -0.323180D-02 -0.359587D-02 yy 0.606485D+02 0.898717D+01 0.999958D+01 zx 0.577478D-02 0.855734D-03 0.952133D-03 zy 0.101869D-01 0.150955D-02 0.167960D-02 zz 0.811349D+02 0.120229D+02 0.133773D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C4H9Cl1\BESSELMAN\30-Jul-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C4H9Cl tert-butyl chloride scan in H2O\\0,1\C,-0.0249458122,-0.04 40053673,0.016765088\C,-0.0023921891,-0.0042199127,1.5423972587\H,1.02 23562015,-0.0005818028,1.9250299866\H,-0.5255800085,0.8769140191,1.925 0299864\H,-0.5090959108,-0.8980646682,1.9266697282\C,-1.4446343865,0.0 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It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 4 minutes 56.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 25.4 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 30 13:33:15 2020.