Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/240159/Gau-196429.inp" -scrdir="/scratch/webmo-1704971/240159/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 196430. 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 7-Apr-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=64GB ---------------------------------------------------------------------- #N B3LYP/gen OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Acetone) freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,25=1,30=1,70=2201,71=1,72=19,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,25=1,30=1,70=2205,71=1,72=19,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; --------------------------------------------------------------- C7H6Cl2I(-1) SN2 TS 4-chlorobenzyl chloride iodide (acetone) Cs --------------------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 4 A6 3 D5 0 H 8 B8 5 A7 4 D6 0 H 8 B9 5 A8 4 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 Cl 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Cl 1 B14 2 A13 3 D12 0 I 1 B15 2 A14 3 D13 0 Variables: B1 1.39125 B2 1.39125 B3 1.38464 B4 1.4029 B5 1.38464 B6 1.08305 B7 1.44138 B8 1.07301 B9 1.07301 B10 1.08305 B11 1.08146 B12 1.75583 B13 1.08146 B14 4.88131 B15 5.0015 A1 121.66073 A2 118.87509 A3 120.88137 A4 118.87509 A5 119.49841 A6 120.58567 A7 120.82386 A8 120.82386 A9 119.49841 A10 120.34772 A11 119.16963 A12 120.34772 A13 100.55155 A14 100.81608 D1 -0.00762 D2 0.02561 D3 0.00762 D4 179.9806 D5 -179.49137 D6 0.0602 D7 179.3784 D8 -179.9806 D9 -179.98815 D10 -179.98866 D11 179.98815 D12 31.44944 D13 -31.82893 Add virtual bond connecting atoms Cl15 and C8 Dist= 4.79D+00. Add virtual bond connecting atoms Cl15 and H9 Dist= 5.01D+00. Add virtual bond connecting atoms Cl15 and H10 Dist= 5.01D+00. Add virtual bond connecting atoms I16 and C8 Dist= 5.03D+00. Add virtual bond connecting atoms I16 and H9 Dist= 5.23D+00. Add virtual bond connecting atoms I16 and H10 Dist= 5.23D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 estimate D2E/DX2 ! ! R2 R(1,6) 1.3846 estimate D2E/DX2 ! ! R3 R(1,14) 1.0815 estimate D2E/DX2 ! ! R4 R(2,3) 1.3913 estimate D2E/DX2 ! ! R5 R(2,13) 1.7558 estimate D2E/DX2 ! ! R6 R(3,4) 1.3846 estimate D2E/DX2 ! ! R7 R(3,12) 1.0815 estimate D2E/DX2 ! ! R8 R(4,5) 1.4029 estimate D2E/DX2 ! ! R9 R(4,11) 1.0831 estimate D2E/DX2 ! ! R10 R(5,6) 1.4029 estimate D2E/DX2 ! ! R11 R(5,8) 1.4414 estimate D2E/DX2 ! ! R12 R(6,7) 1.0831 estimate D2E/DX2 ! ! R13 R(8,9) 1.073 estimate D2E/DX2 ! ! R14 R(8,10) 1.073 estimate D2E/DX2 ! ! R15 R(8,15) 2.5368 estimate D2E/DX2 ! ! R16 R(8,16) 2.6619 estimate D2E/DX2 ! ! R17 R(9,15) 2.6497 estimate D2E/DX2 ! ! R18 R(9,16) 2.7694 estimate D2E/DX2 ! ! R19 R(10,15) 2.6497 estimate D2E/DX2 ! ! R20 R(10,16) 2.7694 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.8751 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.3477 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.7772 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6607 estimate D2E/DX2 ! ! A5 A(1,2,13) 119.1696 estimate D2E/DX2 ! ! A6 A(3,2,13) 119.1696 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.8751 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.3477 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.7772 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.8814 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.4984 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.6202 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.8263 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.5857 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.5857 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.8814 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.4984 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.6202 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.8239 estimate D2E/DX2 ! ! A20 A(5,8,10) 120.8239 estimate D2E/DX2 ! ! A21 A(5,8,15) 101.1334 estimate D2E/DX2 ! ! A22 A(5,8,16) 101.7488 estimate D2E/DX2 ! ! A23 A(9,8,10) 118.3489 estimate D2E/DX2 ! ! A24 A(15,8,16) 157.1178 estimate D2E/DX2 ! ! A25 A(15,9,16) 140.1872 estimate D2E/DX2 ! ! A26 A(15,10,16) 140.1872 estimate D2E/DX2 ! ! A27 A(9,15,10) 40.6998 estimate D2E/DX2 ! ! A28 A(9,16,10) 38.8676 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0076 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -179.9887 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 179.9881 estimate D2E/DX2 ! ! D4 D(14,1,2,13) -0.0081 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0256 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.9806 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 179.994 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0002 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0076 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -179.9881 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 179.9887 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0081 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0256 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9806 estimate D2E/DX2 ! ! D15 D(12,3,4,5) -179.994 estimate D2E/DX2 ! ! D16 D(12,3,4,11) -0.0002 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.043 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -179.4914 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 179.9632 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.5148 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.043 estimate D2E/DX2 ! ! D22 D(4,5,6,7) -179.9632 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 179.4914 estimate D2E/DX2 ! ! D24 D(8,5,6,7) -0.5148 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 0.0602 estimate D2E/DX2 ! ! D26 D(4,5,8,10) 179.3784 estimate D2E/DX2 ! ! D27 D(4,5,8,15) 89.7193 estimate D2E/DX2 ! ! D28 D(4,5,8,16) -90.2807 estimate D2E/DX2 ! ! D29 D(6,5,8,9) -179.3784 estimate D2E/DX2 ! ! D30 D(6,5,8,10) -0.0602 estimate D2E/DX2 ! ! D31 D(6,5,8,15) -89.7193 estimate D2E/DX2 ! ! D32 D(6,5,8,16) 90.2807 estimate D2E/DX2 ! ! D33 D(8,9,15,16) 30.264 estimate D2E/DX2 ! ! D34 D(16,9,15,10) 2.2895 estimate D2E/DX2 ! ! D35 D(10,9,16,8) 32.3932 estimate D2E/DX2 ! ! D36 D(15,9,16,10) -2.2763 estimate D2E/DX2 ! ! D37 D(8,10,15,16) -30.264 estimate D2E/DX2 ! ! D38 D(16,10,15,9) -2.2895 estimate D2E/DX2 ! ! D39 D(15,10,16,9) 2.2763 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= 97 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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 1.391254 3 6 0 1.184195 0.000000 2.121507 4 6 0 2.389752 -0.000161 1.440431 5 6 0 2.424449 0.000216 0.037961 6 6 0 1.212495 -0.000161 -0.668646 7 1 0 1.224277 -0.000482 -1.751636 8 6 0 3.682997 -0.010970 -0.664542 9 1 0 4.612127 -0.020719 -0.127919 10 1 0 3.713928 -0.020719 -1.737058 11 1 0 3.317746 -0.000482 1.998851 12 1 0 1.159414 -0.000193 3.202685 13 17 0 -1.533159 -0.000099 2.247042 14 1 0 -0.933274 -0.000193 -0.546405 15 17 0 4.093834 -2.503738 -0.893866 16 53 0 4.173918 2.590857 -0.938568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391254 0.000000 3 C 2.429632 1.391254 0.000000 4 C 2.790297 2.390258 1.384641 0.000000 5 C 2.424746 2.776572 2.424746 1.402899 0.000000 6 C 1.384641 2.390258 2.790297 2.415396 1.402899 7 H 2.137073 3.372923 3.873350 3.398179 2.154778 8 C 3.742486 4.217924 3.742486 2.470529 1.441381 9 H 4.613947 4.855927 4.100130 2.720128 2.194058 10 H 4.100130 4.855927 4.613947 3.442427 2.194058 11 H 3.873350 3.372923 2.137073 1.083054 2.154778 12 H 3.406087 2.150703 1.081462 2.149249 3.408194 13 Cl 2.720253 1.755833 2.720253 4.004978 4.532405 14 H 1.081462 2.150703 3.406087 3.871695 3.408194 15 Cl 4.881309 5.315068 4.881309 3.823707 3.150386 16 I 5.001504 5.437113 5.001504 3.944142 3.275008 6 7 8 9 10 6 C 0.000000 7 H 1.083054 0.000000 8 C 2.470529 2.688342 0.000000 9 H 3.442427 3.756912 1.073006 0.000000 10 H 2.720128 2.489776 1.073006 1.842848 0.000000 11 H 3.398179 4.295202 2.688342 2.489776 3.756912 12 H 3.871695 4.954745 4.617795 4.797350 5.561207 13 Cl 4.004978 4.857250 5.973753 6.588278 6.588278 14 H 2.149249 2.471358 4.617795 5.561207 4.797350 15 Cl 3.823707 3.903385 2.536783 2.649657 2.649657 16 I 3.944142 4.009551 2.661879 2.769388 2.769388 11 12 13 14 15 11 H 0.000000 12 H 2.471358 0.000000 13 Cl 4.857250 2.857132 0.000000 14 H 4.954745 4.293602 2.857132 0.000000 15 Cl 3.903385 5.626747 6.913505 5.626747 0.000000 16 I 4.009551 5.740274 7.030782 5.740274 5.095421 16 16 I 0.000000 Stoichiometry C7H6Cl2I(1-) Framework group CS[SG(C3Cl2I),X(C4H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701304 2.233333 1.214816 2 6 0 0.701383 2.911426 -0.000000 3 6 0 0.701304 2.233333 -1.214816 4 6 0 0.701304 0.848710 -1.207698 5 6 0 0.700844 0.134854 -0.000000 6 6 0 0.701304 0.848710 1.207698 7 1 0 0.701562 0.310576 2.147601 8 6 0 0.711862 -1.306485 0.000000 9 1 0 0.721547 -1.856236 -0.921424 10 1 0 0.721547 -1.856236 0.921424 11 1 0 0.701562 0.310576 -2.147601 12 1 0 0.701561 2.781934 -2.146801 13 17 0 0.701687 4.667259 -0.000000 14 1 0 0.701561 2.781934 2.146801 15 17 0 3.204575 -1.777282 0.000000 16 53 0 -1.890031 -1.868404 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6631347 0.2688100 0.2053781 General basis read from cards: (5D, 7F) There are 186 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 174 symmetry adapted basis functions of A' symmetry. There are 102 symmetry adapted basis functions of A" symmetry. 276 basis functions, 463 primitive gaussians, 290 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1021.1313120608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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= 16. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.701304 2.233333 1.214816 2 C 2 1.9255 1.100 0.701383 2.911426 -0.000000 3 C 3 1.9255 1.100 0.701304 2.233333 -1.214816 4 C 4 1.9255 1.100 0.701304 0.848710 -1.207698 5 C 5 1.9255 1.100 0.700844 0.134854 -0.000000 6 C 6 1.9255 1.100 0.701304 0.848710 1.207698 7 H 7 1.4430 1.100 0.701562 0.310576 2.147601 8 C 8 1.9255 1.100 0.711862 -1.306485 -0.000000 9 H 9 1.4430 1.100 0.721547 -1.856236 -0.921424 10 H 10 1.4430 1.100 0.721547 -1.856236 0.921424 11 H 11 1.4430 1.100 0.701562 0.310576 -2.147601 12 H 12 1.4430 1.100 0.701561 2.781934 -2.146801 13 Cl 13 1.9735 1.100 0.701687 4.667259 0.000000 14 H 14 1.4430 1.100 0.701561 2.781934 2.146801 15 Cl 15 1.9735 1.100 3.204575 -1.777282 0.000000 16 I 16 2.2500 1.100 -1.890031 -1.868404 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.72D-04 NBF= 174 102 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 174 102 Defaulting to unpruned grid for atomic number 53. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 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 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 8527788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1212 129. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 666 51. EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.03157 SCF Done: E(RB3LYP) = -8110.58041371 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0005 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- **********-176.24167-165.64432-165.64344-165.64343 Alpha occ. eigenvalues -- -101.56287-101.45505 -35.73789 -31.22870 -31.22620 Alpha occ. eigenvalues -- -31.22617 -22.87986 -22.87926 -22.87924 -22.87751 Alpha occ. eigenvalues -- -22.87751 -10.24686 -10.23275 -10.19892 -10.19193 Alpha occ. eigenvalues -- -10.19191 -10.19094 -10.19093 -9.47731 -9.36903 Alpha occ. eigenvalues -- -7.24169 -7.23238 -7.23188 -7.12888 -7.12646 Alpha occ. eigenvalues -- -7.12642 -6.28683 -4.69355 -4.68741 -4.68736 Alpha occ. eigenvalues -- -1.95983 -1.95801 -1.95796 -1.95272 -1.95271 Alpha occ. eigenvalues -- -0.90493 -0.85726 -0.78342 -0.77060 -0.71699 Alpha occ. eigenvalues -- -0.68281 -0.63346 -0.60125 -0.57685 -0.52295 Alpha occ. eigenvalues -- -0.50069 -0.47708 -0.44513 -0.44012 -0.42780 Alpha occ. eigenvalues -- -0.41181 -0.38252 -0.36644 -0.36264 -0.32546 Alpha occ. eigenvalues -- -0.31016 -0.27638 -0.25858 -0.25420 -0.24828 Alpha occ. eigenvalues -- -0.23438 -0.23119 -0.22695 Alpha virt. eigenvalues -- -0.08759 -0.02473 0.00928 0.01508 0.06849 Alpha virt. eigenvalues -- 0.07745 0.08049 0.11706 0.12677 0.13790 Alpha virt. eigenvalues -- 0.14414 0.19555 0.19914 0.21606 0.22609 Alpha virt. eigenvalues -- 0.22942 0.24800 0.26277 0.26548 0.27732 Alpha virt. eigenvalues -- 0.28394 0.28551 0.30607 0.30880 0.32418 Alpha virt. eigenvalues -- 0.32862 0.33479 0.34493 0.38273 0.39076 Alpha virt. eigenvalues -- 0.40499 0.41111 0.41684 0.41966 0.44033 Alpha virt. eigenvalues -- 0.44269 0.44987 0.46466 0.47406 0.47445 Alpha virt. eigenvalues -- 0.48500 0.50948 0.51598 0.53569 0.54097 Alpha virt. eigenvalues -- 0.59348 0.59761 0.59960 0.62023 0.62408 Alpha virt. eigenvalues -- 0.62503 0.63659 0.65692 0.68742 0.72966 Alpha virt. eigenvalues -- 0.72977 0.75060 0.75666 0.77813 0.79319 Alpha virt. eigenvalues -- 0.81806 0.84345 0.84730 0.84963 0.85509 Alpha virt. eigenvalues -- 0.89072 0.91261 0.92115 0.93617 0.95396 Alpha virt. eigenvalues -- 0.96695 0.98172 0.98591 0.99423 1.00282 Alpha virt. eigenvalues -- 1.05418 1.06031 1.06637 1.07216 1.09165 Alpha virt. eigenvalues -- 1.10550 1.13556 1.18295 1.18376 1.23942 Alpha virt. eigenvalues -- 1.28127 1.32153 1.32411 1.34479 1.39428 Alpha virt. eigenvalues -- 1.40846 1.43263 1.45115 1.49669 1.51655 Alpha virt. eigenvalues -- 1.52365 1.53834 1.57139 1.57723 1.60220 Alpha virt. eigenvalues -- 1.64207 1.64759 1.69269 1.71282 1.76259 Alpha virt. eigenvalues -- 1.77843 1.82453 1.83354 1.85094 1.86484 Alpha virt. eigenvalues -- 1.89282 1.92109 1.92570 1.93423 1.96963 Alpha virt. eigenvalues -- 1.99428 2.00505 2.07713 2.08520 2.08766 Alpha virt. eigenvalues -- 2.13009 2.17955 2.18445 2.20729 2.21575 Alpha virt. eigenvalues -- 2.26966 2.28282 2.29805 2.33217 2.35413 Alpha virt. eigenvalues -- 2.35907 2.39862 2.46349 2.51602 2.56115 Alpha virt. eigenvalues -- 2.59180 2.59928 2.61564 2.62507 2.63176 Alpha virt. eigenvalues -- 2.66990 2.67339 2.68550 2.70574 2.72334 Alpha virt. eigenvalues -- 2.74934 2.81027 2.83677 2.90648 2.91879 Alpha virt. eigenvalues -- 2.99545 3.05410 3.06416 3.10709 3.15148 Alpha virt. eigenvalues -- 3.29165 3.31329 3.35807 3.46672 3.57044 Alpha virt. eigenvalues -- 3.59797 3.73926 3.75802 3.95808 4.02430 Alpha virt. eigenvalues -- 4.02519 4.05943 4.07153 4.10892 4.11975 Alpha virt. eigenvalues -- 4.21760 4.25585 4.33319 4.81956 6.03880 Alpha virt. eigenvalues -- 6.04190 6.11279 9.51059 9.59993 23.45689 Alpha virt. eigenvalues -- 23.83542 23.89985 23.91902 24.02105 24.10473 Alpha virt. eigenvalues -- 24.17038 25.41853 25.52383 25.53044 25.72014 Alpha virt. eigenvalues -- 25.80863 26.26287 27.71980 28.39079 28.39211 Alpha virt. eigenvalues -- 28.43910 28.60002 28.60033 28.61345 28.61964 Alpha virt. eigenvalues -- 28.69304 127.94046 127.94158 127.98318 151.54613 Alpha virt. eigenvalues -- 215.45021 215.554461901.68218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.943537 0.379528 -0.064950 -0.034113 -0.043218 0.525503 2 C 0.379528 5.394302 0.379528 -0.043292 -0.057725 -0.043292 3 C -0.064950 0.379528 4.943537 0.525503 -0.043218 -0.034113 4 C -0.034113 -0.043292 0.525503 4.824297 0.489847 -0.051460 5 C -0.043218 -0.057725 -0.043218 0.489847 5.073761 0.489847 6 C 0.525503 -0.043292 -0.034113 -0.051460 0.489847 4.824297 7 H -0.038097 0.008917 -0.000481 0.006519 -0.044952 0.422888 8 C 0.004791 0.000259 0.004791 -0.058173 0.351465 -0.058173 9 H -0.000160 -0.000032 0.000455 -0.002093 -0.036375 0.005276 10 H 0.000455 -0.000032 -0.000160 0.005276 -0.036375 -0.002093 11 H -0.000481 0.008917 -0.038097 0.422888 -0.044952 0.006519 12 H 0.005496 -0.059788 0.434567 -0.033844 0.008904 -0.000578 13 Cl -0.128479 0.333828 -0.128479 0.008910 -0.001813 0.008910 14 H 0.434567 -0.059788 0.005496 -0.000578 0.008904 -0.033844 15 Cl -0.000825 0.000224 -0.000825 -0.006944 -0.042474 -0.006944 16 I -0.001306 0.000689 -0.001306 -0.013813 -0.049033 -0.013813 7 8 9 10 11 12 1 C -0.038097 0.004791 -0.000160 0.000455 -0.000481 0.005496 2 C 0.008917 0.000259 -0.000032 -0.000032 0.008917 -0.059788 3 C -0.000481 0.004791 0.000455 -0.000160 -0.038097 0.434567 4 C 0.006519 -0.058173 -0.002093 0.005276 0.422888 -0.033844 5 C -0.044952 0.351465 -0.036375 -0.036375 -0.044952 0.008904 6 C 0.422888 -0.058173 0.005276 -0.002093 0.006519 -0.000578 7 H 0.536373 -0.006709 0.000070 0.001725 -0.000281 0.000045 8 C -0.006709 5.032626 0.430154 0.430154 -0.006709 -0.000302 9 H 0.000070 0.430154 0.477229 -0.015585 0.001725 0.000001 10 H 0.001725 0.430154 -0.015585 0.477229 0.000070 0.000013 11 H -0.000281 -0.006709 0.001725 0.000070 0.536373 -0.007983 12 H 0.000045 -0.000302 0.000001 0.000013 -0.007983 0.529309 13 Cl -0.000225 0.000020 -0.000003 -0.000003 -0.000225 -0.011340 14 H -0.007983 -0.000302 0.000013 0.000001 0.000045 -0.000170 15 Cl 0.001120 0.040566 -0.035865 -0.035865 0.001120 0.000001 16 I 0.001276 0.093030 -0.044290 -0.044290 0.001276 0.000010 13 14 15 16 1 C -0.128479 0.434567 -0.000825 -0.001306 2 C 0.333828 -0.059788 0.000224 0.000689 3 C -0.128479 0.005496 -0.000825 -0.001306 4 C 0.008910 -0.000578 -0.006944 -0.013813 5 C -0.001813 0.008904 -0.042474 -0.049033 6 C 0.008910 -0.033844 -0.006944 -0.013813 7 H -0.000225 -0.007983 0.001120 0.001276 8 C 0.000020 -0.000302 0.040566 0.093030 9 H -0.000003 0.000013 -0.035865 -0.044290 10 H -0.000003 0.000001 -0.035865 -0.044290 11 H -0.000225 0.000045 0.001120 0.001276 12 H -0.011340 -0.000170 0.000001 0.000010 13 Cl 17.007674 -0.011340 -0.000006 -0.000023 14 H -0.011340 0.529309 0.000001 0.000010 15 Cl -0.000006 0.000001 17.830747 0.014442 16 I -0.000023 0.000010 0.014442 53.606456 Mulliken charges: 1 1 C 0.017753 2 C -0.242242 3 C 0.017753 4 C -0.038929 5 C -0.022593 6 C -0.038929 7 H 0.119794 8 C -0.257488 9 H 0.219480 10 H 0.219480 11 H 0.119794 12 H 0.135659 13 Cl -0.077405 14 H 0.135659 15 Cl -0.758470 16 I -0.549315 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.153411 2 C -0.242242 3 C 0.153411 4 C 0.080865 5 C -0.022593 6 C 0.080865 8 C 0.181471 13 Cl -0.077405 15 Cl -0.758470 16 I -0.549315 Electronic spatial extent (au): = 4608.6755 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2007 Y= 8.5153 Z= 0.0000 Tot= 9.9778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -153.7042 YY= -127.5196 ZZ= -92.8376 XY= 8.7227 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0171 YY= -2.8325 ZZ= 31.8495 XY= 8.7227 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -203.8751 YYY= -51.7434 ZZZ= 0.0000 XYY= -49.9349 XXY= 65.6620 XXZ= -0.0000 XZZ= -21.3864 YZZ= -7.2464 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2391.7764 YYYY= -3789.9931 ZZZZ= -350.1242 XXXY= -94.6426 XXXZ= 0.0000 YYYX= -285.4039 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1100.5424 XXZZ= -397.0344 YYZZ= -629.6764 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -90.4746 N-N= 1.021131312061D+03 E-N=-2.130619913338D+04 KE= 8.106509052126D+03 Symmetry A' KE= 6.747770397622D+03 Symmetry A" KE= 1.358738654504D+03 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001757555 -0.000037129 -0.000235069 2 6 -0.000068110 0.000145807 0.000038018 3 6 -0.000722436 -0.000037129 0.001619364 4 6 0.001273247 -0.000754651 -0.000587424 5 6 -0.005648300 -0.002490755 0.003152801 6 6 0.001168311 -0.000754651 -0.000775418 7 1 -0.000019079 0.000046571 -0.000451396 8 6 0.005878264 0.011706329 -0.003281164 9 1 -0.000316371 -0.005418316 -0.000055713 10 1 -0.000118639 -0.005418316 0.000298529 11 1 0.000374201 0.000046571 0.000253172 12 1 -0.000064586 -0.000039517 0.000435740 13 17 -0.002328234 0.000024586 0.001299587 14 1 -0.000404790 -0.000039517 -0.000173741 15 17 0.000850175 -0.006758926 -0.000474555 16 53 0.001903903 0.009779044 -0.001062731 ------------------------------------------------------------------- Cartesian Forces: Max 0.011706329 RMS 0.003081015 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009357015 RMS 0.001664568 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01541 0.01817 0.01981 0.01998 0.02076 Eigenvalues --- 0.02156 0.02176 0.02204 0.02220 0.02229 Eigenvalues --- 0.02252 0.02257 0.02478 0.03196 0.03782 Eigenvalues --- 0.08565 0.12230 0.15305 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.19133 0.22000 0.22977 Eigenvalues --- 0.24000 0.24999 0.25000 0.29929 0.31624 Eigenvalues --- 0.32965 0.35628 0.35628 0.35818 0.35818 Eigenvalues --- 0.39397 0.41991 0.42679 0.45917 0.46299 Eigenvalues --- 0.47407 0.48264 Eigenvectors required to have negative eigenvalues: D30 D29 D31 D32 D26 1 0.35355 0.35355 0.35355 0.35355 0.35355 D25 D27 D28 D18 D24 1 0.35355 0.35355 0.35355 0.00000 -0.00000 RFO step: Lambda0=1.541364034D-02 Lambda=-3.22366638D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07009443 RMS(Int)= 0.00345781 Iteration 2 RMS(Cart)= 0.00359893 RMS(Int)= 0.00070133 Iteration 3 RMS(Cart)= 0.00001014 RMS(Int)= 0.00070125 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070125 ClnCor: largest displacement from symmetrization is 3.40D-01 for atom 11. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62909 0.00169 0.00000 0.00360 0.00359 2.63268 R2 2.61659 0.00306 0.00000 0.00630 0.00630 2.62290 R3 2.04367 0.00044 0.00000 0.00121 0.00121 2.04488 R4 2.62909 0.00169 0.00000 0.00360 0.00359 2.63268 R5 3.31804 0.00267 0.00000 0.00881 0.00881 3.32686 R6 2.61659 0.00306 0.00000 0.00630 0.00630 2.62290 R7 2.04367 0.00044 0.00000 0.00121 0.00121 2.04488 R8 2.65109 0.00140 0.00000 0.00302 0.00303 2.65412 R9 2.04668 0.00045 0.00000 0.00125 0.00125 2.04793 R10 2.65109 0.00140 0.00000 0.00302 0.00303 2.65412 R11 2.72382 0.00936 0.00000 0.02356 0.02356 2.74737 R12 2.04668 0.00045 0.00000 0.00125 0.00125 2.04793 R13 2.02769 -0.00073 0.00000 0.00041 0.00075 2.02844 R14 2.02769 -0.00088 0.00000 0.00037 0.00089 2.02858 R15 4.79383 0.00387 0.00000 0.12330 0.12319 4.91701 R16 5.03022 0.00279 0.00000 0.05061 0.05059 5.08081 R17 5.00713 0.00141 0.00000 -0.00184 -0.00191 5.00522 R18 5.23338 0.00369 0.00000 0.15584 0.15581 5.38920 R19 5.00713 0.00139 0.00000 -0.00190 -0.00195 5.00518 R20 5.23338 0.00372 0.00000 0.15592 0.15586 5.38924 A1 2.07476 0.00026 0.00000 0.00111 0.00111 2.07587 A2 2.10046 -0.00019 0.00000 -0.00090 -0.00090 2.09957 A3 2.10796 -0.00008 0.00000 -0.00021 -0.00021 2.10775 A4 2.12338 -0.00081 0.00000 -0.00316 -0.00317 2.12021 A5 2.07990 0.00040 0.00000 0.00158 0.00158 2.08148 A6 2.07990 0.00040 0.00000 0.00158 0.00158 2.08148 A7 2.07476 0.00026 0.00000 0.00111 0.00111 2.07587 A8 2.10046 -0.00019 0.00000 -0.00090 -0.00090 2.09957 A9 2.10796 -0.00008 0.00000 -0.00021 -0.00021 2.10775 A10 2.10978 0.00061 0.00000 0.00249 0.00250 2.11228 A11 2.08564 -0.00033 0.00000 -0.00140 -0.00140 2.08424 A12 2.08777 -0.00028 0.00000 -0.00110 -0.00110 2.08667 A13 2.07391 -0.00094 0.00000 -0.00406 -0.00409 2.06982 A14 2.10462 0.00047 0.00000 0.00195 0.00190 2.10651 A15 2.10462 0.00047 0.00000 0.00195 0.00190 2.10651 A16 2.10978 0.00061 0.00000 0.00249 0.00250 2.11228 A17 2.08564 -0.00033 0.00000 -0.00140 -0.00140 2.08424 A18 2.08777 -0.00028 0.00000 -0.00110 -0.00110 2.08667 A19 2.10877 0.00049 0.00000 -0.00108 -0.00423 2.10455 A20 2.10877 0.00048 0.00000 -0.00109 -0.00421 2.10456 A21 1.76511 -0.00296 0.00000 -0.01510 -0.01565 1.74946 A22 1.77585 0.00317 0.00000 0.02188 0.02147 1.79732 A23 2.06558 -0.00102 0.00000 0.00059 -0.00368 2.06190 A24 2.74222 -0.00021 0.00000 -0.00678 -0.00582 2.73641 A25 2.44673 0.00087 0.00000 0.01065 0.01094 2.45767 A26 2.44673 0.00087 0.00000 0.01064 0.01093 2.45766 A27 0.71035 -0.00073 0.00000 0.00055 -0.00023 0.71012 A28 0.67837 -0.00100 0.00000 -0.02076 -0.02084 0.65753 D1 0.00013 -0.00008 0.00000 -0.00336 -0.00336 -0.00322 D2 -3.14139 0.00000 0.00000 0.00017 0.00017 -3.14123 D3 3.14139 -0.00010 0.00000 -0.00432 -0.00432 3.13706 D4 -0.00014 -0.00002 0.00000 -0.00080 -0.00080 -0.00094 D5 -0.00045 -0.00006 0.00000 -0.00276 -0.00277 -0.00321 D6 3.14125 -0.00002 0.00000 -0.00097 -0.00097 3.14028 D7 3.14149 -0.00004 0.00000 -0.00179 -0.00180 3.13969 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00013 0.00008 0.00000 0.00336 0.00336 0.00322 D10 -3.14139 0.00010 0.00000 0.00432 0.00432 -3.13706 D11 3.14139 -0.00000 0.00000 -0.00017 -0.00017 3.14123 D12 0.00014 0.00002 0.00000 0.00080 0.00080 0.00094 D13 0.00045 0.00006 0.00000 0.00276 0.00277 0.00321 D14 -3.14125 0.00002 0.00000 0.00097 0.00097 -3.14028 D15 -3.14149 0.00004 0.00000 0.00179 0.00180 -3.13969 D16 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D17 -0.00075 -0.00019 0.00000 -0.00864 -0.00863 -0.00938 D18 -3.13272 0.00020 0.00000 0.00972 0.00970 -3.12301 D19 3.14095 -0.00015 0.00000 -0.00685 -0.00683 3.13412 D20 0.00899 0.00024 0.00000 0.01152 0.01150 0.02049 D21 0.00075 0.00019 0.00000 0.00864 0.00863 0.00938 D22 -3.14095 0.00015 0.00000 0.00685 0.00683 -3.13412 D23 3.13272 -0.00020 0.00000 -0.00972 -0.00970 3.12301 D24 -0.00899 -0.00024 0.00000 -0.01152 -0.01150 -0.02049 D25 0.00105 0.00263 0.00000 -0.04024 -0.04053 -0.03948 D26 3.13074 -0.00304 0.00000 -0.19907 -0.19879 2.93195 D27 1.56590 -0.00021 0.00000 -0.11964 -0.11964 1.44626 D28 -1.57570 -0.00019 0.00000 -0.11962 -0.11966 -1.69536 D29 -3.13074 0.00303 0.00000 -0.02152 -0.02178 3.13066 D30 -0.00105 -0.00264 0.00000 -0.18034 -0.18004 -0.18109 D31 -1.56590 0.00019 0.00000 -0.10092 -0.10089 -1.66679 D32 1.57570 0.00022 0.00000 -0.10090 -0.10091 1.47479 D33 0.52821 0.00067 0.00000 0.00905 0.00853 0.53674 D34 0.03996 -0.00040 0.00000 -0.02094 -0.02148 0.01848 D35 0.56537 0.00056 0.00000 0.00774 0.00710 0.57247 D36 -0.03973 0.00040 0.00000 0.02096 0.02142 -0.01831 D37 -0.52821 -0.00071 0.00000 -0.00905 -0.00849 -0.53669 D38 -0.03996 0.00040 0.00000 0.02094 0.02148 -0.01848 D39 0.03973 -0.00040 0.00000 -0.02097 -0.02142 0.01831 Item Value Threshold Converged? Maximum Force 0.009357 0.000450 NO RMS Force 0.001665 0.000300 NO Maximum Displacement 0.352491 0.001800 NO RMS Displacement 0.072505 0.001200 NO Predicted change in Energy=-1.018549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007316 0.047630 0.004040 2 6 0 -0.009813 -0.009961 1.396003 3 6 0 1.176920 -0.054275 2.124415 4 6 0 2.385158 -0.036506 1.441536 5 6 0 2.423116 0.028890 0.039072 6 6 0 1.208511 0.064746 -0.665252 7 1 0 1.219511 0.108230 -1.748041 8 6 0 3.692306 0.023912 -0.670014 9 1 0 4.619659 0.006581 -0.129724 10 1 0 3.723230 -0.119198 -1.733460 11 1 0 3.313006 -0.071919 2.000364 12 1 0 1.152595 -0.102958 3.205147 13 17 0 -1.547173 -0.032631 2.253534 14 1 0 -0.940627 0.077167 -0.542770 15 17 0 4.173624 -2.532233 -0.738660 16 53 0 4.139990 2.635677 -1.125098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393156 0.000000 3 C 2.430800 1.393156 0.000000 4 C 2.792383 2.395551 1.387976 0.000000 5 C 2.430756 2.786021 2.430756 1.404501 0.000000 6 C 1.387976 2.395551 2.792383 2.415224 1.404501 7 H 2.139758 3.377902 3.876099 3.398983 2.156092 8 C 3.760600 4.239724 3.760600 2.484136 1.453847 9 H 4.629090 4.874436 4.115495 2.731979 2.203133 10 H 4.118703 4.872482 4.622890 3.446430 2.203202 11 H 3.876099 3.377902 2.139758 1.083718 2.156092 12 H 3.408102 2.152405 1.082102 2.152661 3.414035 13 Cl 2.727237 1.760497 2.727237 4.015294 4.546517 14 H 1.082102 2.152405 3.408102 3.874434 3.414035 15 Cl 4.968657 5.331021 4.828841 3.765703 3.198202 16 I 5.017278 5.529576 5.155091 4.099708 3.331409 6 7 8 9 10 6 C 0.000000 7 H 1.083718 0.000000 8 C 2.484136 2.698883 0.000000 9 H 3.453420 3.767001 1.073405 0.000000 10 H 2.738379 2.514069 1.073478 1.841569 0.000000 11 H 3.398983 4.297176 2.698883 2.500156 3.756589 12 H 3.874434 4.958140 4.634987 4.811850 5.567609 13 Cl 4.015294 4.866928 6.000206 6.611450 6.609142 14 H 2.152661 2.473832 4.634987 5.576054 4.817455 15 Cl 3.942282 4.088726 2.601971 2.648646 2.648626 16 I 3.926158 3.912191 2.688649 2.851841 2.851864 11 12 13 14 15 11 H 0.000000 12 H 2.473832 0.000000 13 Cl 4.866928 2.863436 0.000000 14 H 4.958140 4.296616 2.863436 0.000000 15 Cl 3.781013 5.530064 6.923059 5.744816 0.000000 16 I 4.217047 5.930908 7.132941 5.718194 5.182446 16 16 I 0.000000 Stoichiometry C7H6Cl2I(1-) Framework group C1[X(C7H6Cl2I)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(C3Cl2I1),X(C4H6)] New FWG=C01 [X(C7H6Cl2I1)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305465 0.385080 1.206781 2 6 0 2.988695 0.501898 -0.001702 3 6 0 2.416681 0.090457 -1.203534 4 6 0 1.135552 -0.443389 -1.189539 5 6 0 0.416351 -0.568061 0.010391 6 6 0 1.025048 -0.150653 1.205331 7 1 0 0.486963 -0.246231 2.141159 8 6 0 -0.916151 -1.149454 0.019973 9 1 0 -1.383667 -1.458655 -0.895461 10 1 0 -1.386923 -1.420974 0.945719 11 1 0 0.683571 -0.767067 -2.119802 12 1 0 2.966338 0.186188 -2.130710 13 17 0 4.613451 1.179731 -0.009588 14 1 0 2.769756 0.706956 2.129697 15 17 0 -0.315881 -3.680684 0.072911 16 53 0 -2.517445 1.009825 -0.027043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6560443 0.2609871 0.1999393 Basis read from rwf: (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 276 symmetry adapted basis functions of A symmetry. 276 basis functions, 463 primitive gaussians, 290 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1011.0131229907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 16. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.305465 0.385080 1.206781 2 C 2 1.9255 1.100 2.988695 0.501898 -0.001702 3 C 3 1.9255 1.100 2.416681 0.090457 -1.203534 4 C 4 1.9255 1.100 1.135552 -0.443389 -1.189539 5 C 5 1.9255 1.100 0.416351 -0.568061 0.010391 6 C 6 1.9255 1.100 1.025048 -0.150653 1.205331 7 H 7 1.4430 1.100 0.486963 -0.246231 2.141159 8 C 8 1.9255 1.100 -0.916151 -1.149454 0.019973 9 H 9 1.4430 1.100 -1.383667 -1.458655 -0.895461 10 H 10 1.4430 1.100 -1.386923 -1.420974 0.945719 11 H 11 1.4430 1.100 0.683571 -0.767067 -2.119802 12 H 12 1.4430 1.100 2.966338 0.186188 -2.130710 13 Cl 13 1.9735 1.100 4.613451 1.179731 -0.009588 14 H 14 1.4430 1.100 2.769756 0.706956 2.129697 15 Cl 15 1.9735 1.100 -0.315881 -3.680684 0.072911 16 I 16 2.2500 1.100 -2.517445 1.009825 -0.027043 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.75D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240159/Gau-196430.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.835613 0.012826 0.011697 0.549045 Ang= 66.64 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 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 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 8629248. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1439 430. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1241 757. Error on total polarization charges = 0.03170 SCF Done: E(RB3LYP) = -8110.58246405 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0005 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000824 -0.000008057 -0.000198514 2 6 0.000931089 -0.000111543 -0.000199086 3 6 -0.000392018 -0.000028054 0.000068837 4 6 0.000787844 0.001547388 -0.000340724 5 6 -0.000309743 -0.002645695 0.000098858 6 6 0.000057994 -0.001115163 -0.000094486 7 1 -0.000142573 0.000197033 0.000030453 8 6 -0.002044464 0.010927295 0.000569891 9 1 -0.000251647 -0.002645319 0.000288209 10 1 -0.000240716 -0.001103408 0.000208239 11 1 -0.000108767 -0.000089101 0.000076475 12 1 0.000104838 -0.000092984 -0.000045961 13 17 -0.000087533 0.000060924 0.000029785 14 1 0.000091070 -0.000011787 -0.000066764 15 17 0.000966543 -0.006586955 -0.000232066 16 53 0.000637260 0.001705426 -0.000193147 ------------------------------------------------------------------- Cartesian Forces: Max 0.010927295 RMS 0.002004391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890306 RMS 0.000727232 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00633 0.01823 0.01928 0.01982 0.02077 Eigenvalues --- 0.02156 0.02176 0.02204 0.02220 0.02229 Eigenvalues --- 0.02252 0.02257 0.02423 0.02982 0.03550 Eigenvalues --- 0.08553 0.12203 0.15253 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.19043 0.22000 0.22976 Eigenvalues --- 0.23973 0.24987 0.25000 0.29929 0.31600 Eigenvalues --- 0.32938 0.35628 0.35628 0.35818 0.35818 Eigenvalues --- 0.39379 0.41987 0.42679 0.45916 0.46296 Eigenvalues --- 0.47404 0.48259 Eigenvectors required to have negative eigenvalues: D30 D26 D31 D32 D27 1 0.46122 0.44369 0.31803 0.31656 0.30051 D28 R15 D29 R18 R20 1 0.29904 -0.29773 0.16552 -0.16496 -0.15341 RFO step: Lambda0=6.670738997D-03 Lambda=-1.41100922D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06835375 RMS(Int)= 0.00319086 Iteration 2 RMS(Cart)= 0.00256986 RMS(Int)= 0.00006789 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00006784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63268 0.00002 0.00000 0.00006 0.00005 2.63274 R2 2.62290 -0.00056 0.00000 -0.00074 -0.00074 2.62215 R3 2.04488 -0.00005 0.00000 -0.00008 -0.00008 2.04480 R4 2.63268 -0.00027 0.00000 -0.00035 -0.00035 2.63233 R5 3.32686 0.00009 0.00000 0.00025 0.00025 3.32710 R6 2.62290 -0.00021 0.00000 -0.00026 -0.00026 2.62264 R7 2.04488 -0.00004 0.00000 -0.00007 -0.00007 2.04480 R8 2.65412 -0.00052 0.00000 -0.00075 -0.00075 2.65337 R9 2.04793 -0.00005 0.00000 -0.00009 -0.00009 2.04784 R10 2.65412 -0.00023 0.00000 -0.00034 -0.00034 2.65378 R11 2.74737 -0.00113 0.00000 -0.00178 -0.00178 2.74559 R12 2.04793 -0.00002 0.00000 -0.00004 -0.00004 2.04789 R13 2.02844 -0.00023 0.00000 0.00048 0.00052 2.02896 R14 2.02858 -0.00036 0.00000 0.00039 0.00045 2.02903 R15 4.91701 0.00389 0.00000 0.05360 0.05359 4.97060 R16 5.08081 -0.00062 0.00000 -0.00669 -0.00670 5.07412 R17 5.00522 0.00133 0.00000 0.01280 0.01279 5.01800 R18 5.38920 0.00121 0.00000 0.02839 0.02839 5.41759 R19 5.00518 0.00145 0.00000 0.01355 0.01355 5.01872 R20 5.38924 0.00119 0.00000 0.02842 0.02841 5.41766 A1 2.07587 -0.00022 0.00000 -0.00056 -0.00056 2.07531 A2 2.09957 0.00022 0.00000 0.00068 0.00068 2.10025 A3 2.10775 0.00001 0.00000 -0.00012 -0.00012 2.10762 A4 2.12021 0.00042 0.00000 0.00114 0.00114 2.12135 A5 2.08148 -0.00024 0.00000 -0.00065 -0.00065 2.08084 A6 2.08148 -0.00018 0.00000 -0.00049 -0.00049 2.08099 A7 2.07587 -0.00021 0.00000 -0.00052 -0.00052 2.07536 A8 2.09957 0.00022 0.00000 0.00068 0.00068 2.10024 A9 2.10775 -0.00000 0.00000 -0.00016 -0.00016 2.10759 A10 2.11228 -0.00035 0.00000 -0.00093 -0.00093 2.11135 A11 2.08424 0.00005 0.00000 -0.00003 -0.00003 2.08421 A12 2.08667 0.00030 0.00000 0.00096 0.00096 2.08763 A13 2.06982 0.00068 0.00000 0.00171 0.00171 2.07153 A14 2.10651 -0.00074 0.00000 -0.00192 -0.00192 2.10459 A15 2.10651 0.00006 0.00000 0.00014 0.00014 2.10665 A16 2.11228 -0.00031 0.00000 -0.00085 -0.00085 2.11142 A17 2.08424 0.00001 0.00000 -0.00015 -0.00015 2.08409 A18 2.08667 0.00030 0.00000 0.00100 0.00100 2.08767 A19 2.10455 -0.00011 0.00000 -0.00293 -0.00322 2.10133 A20 2.10456 0.00005 0.00000 -0.00217 -0.00247 2.10210 A21 1.74946 -0.00098 0.00000 -0.00430 -0.00436 1.74510 A22 1.79732 0.00106 0.00000 0.00558 0.00554 1.80286 A23 2.06190 -0.00046 0.00000 -0.00188 -0.00229 2.05961 A24 2.73641 -0.00009 0.00000 -0.00128 -0.00118 2.73522 A25 2.45767 0.00041 0.00000 0.00331 0.00335 2.46102 A26 2.45766 0.00036 0.00000 0.00289 0.00293 2.46059 A27 0.71012 -0.00042 0.00000 -0.00221 -0.00228 0.70784 A28 0.65753 -0.00035 0.00000 -0.00383 -0.00388 0.65365 D1 -0.00322 0.00003 0.00000 -0.00027 -0.00027 -0.00349 D2 -3.14123 -0.00003 0.00000 -0.00022 -0.00022 -3.14144 D3 3.13706 0.00004 0.00000 -0.00039 -0.00039 3.13667 D4 -0.00094 -0.00002 0.00000 -0.00034 -0.00034 -0.00128 D5 -0.00321 0.00000 0.00000 -0.00051 -0.00051 -0.00372 D6 3.14028 0.00006 0.00000 0.00026 0.00026 3.14054 D7 3.13969 -0.00001 0.00000 -0.00038 -0.00038 3.13931 D8 0.00000 0.00005 0.00000 0.00038 0.00038 0.00038 D9 0.00322 0.00000 0.00000 0.00055 0.00055 0.00378 D10 -3.13706 0.00001 0.00000 0.00083 0.00083 -3.13624 D11 3.14123 0.00007 0.00000 0.00050 0.00050 -3.14146 D12 0.00094 0.00008 0.00000 0.00077 0.00077 0.00171 D13 0.00321 -0.00008 0.00000 -0.00007 -0.00007 0.00314 D14 -3.14028 0.00004 0.00000 0.00055 0.00055 -3.13973 D15 -3.13969 -0.00008 0.00000 -0.00034 -0.00034 -3.14003 D16 -0.00000 0.00003 0.00000 0.00028 0.00028 0.00028 D17 -0.00938 0.00011 0.00000 -0.00069 -0.00069 -0.01006 D18 -3.12301 0.00006 0.00000 0.00215 0.00215 -3.12086 D19 3.13412 -0.00001 0.00000 -0.00131 -0.00131 3.13281 D20 0.02049 -0.00006 0.00000 0.00153 0.00153 0.02202 D21 0.00938 -0.00007 0.00000 0.00098 0.00098 0.01036 D22 -3.13412 -0.00013 0.00000 0.00021 0.00021 -3.13391 D23 3.12301 -0.00004 0.00000 -0.00189 -0.00190 3.12111 D24 -0.02049 -0.00009 0.00000 -0.00266 -0.00266 -0.02315 D25 -0.03948 0.00244 0.00000 0.13518 0.13514 0.09566 D26 2.93195 -0.00119 0.00000 0.08668 0.08671 3.01866 D27 1.44626 0.00057 0.00000 0.11065 0.11065 1.55691 D28 -1.69536 0.00066 0.00000 0.11105 0.11105 -1.58430 D29 3.13066 0.00239 0.00000 0.13805 0.13801 -3.01451 D30 -0.18109 -0.00125 0.00000 0.08955 0.08959 -0.09151 D31 -1.66679 0.00052 0.00000 0.11352 0.11353 -1.55326 D32 1.47479 0.00060 0.00000 0.11393 0.11393 1.58871 D33 0.53674 0.00019 0.00000 0.00153 0.00148 0.53822 D34 0.01848 -0.00034 0.00000 -0.00654 -0.00659 0.01189 D35 0.57247 0.00027 0.00000 0.00198 0.00191 0.57437 D36 -0.01831 0.00033 0.00000 0.00648 0.00653 -0.01178 D37 -0.53669 -0.00024 0.00000 -0.00162 -0.00155 -0.53825 D38 -0.01848 0.00034 0.00000 0.00655 0.00660 -0.01188 D39 0.01831 -0.00033 0.00000 -0.00649 -0.00654 0.01177 Item Value Threshold Converged? Maximum Force 0.003890 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.294530 0.001800 NO RMS Displacement 0.069779 0.001200 NO Predicted change in Energy=-2.214813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007297 -0.005046 0.003071 2 6 0 -0.007986 -0.012726 1.396235 3 6 0 1.178699 -0.002084 2.125638 4 6 0 2.386245 0.021185 1.441978 5 6 0 2.421741 0.037725 0.038419 6 6 0 1.207584 0.017892 -0.666949 7 1 0 1.217644 0.023023 -1.750588 8 6 0 3.690771 0.036117 -0.669034 9 1 0 4.613400 -0.066148 -0.129511 10 1 0 3.717736 -0.064812 -1.737658 11 1 0 3.314447 0.027850 2.001211 12 1 0 1.155394 -0.013330 3.207391 13 17 0 -1.544758 -0.042034 2.254887 14 1 0 -0.940796 -0.018160 -0.543978 15 17 0 4.086130 -2.554857 -0.890781 16 53 0 4.233743 2.648559 -0.969239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393185 0.000000 3 C 2.431437 1.392970 0.000000 4 C 2.792881 2.394908 1.387840 0.000000 5 C 2.429672 2.783843 2.429655 1.404105 0.000000 6 C 1.387584 2.394843 2.792808 2.415952 1.404320 7 H 2.139296 3.377268 3.876503 3.399722 2.156528 8 C 3.758873 4.236570 3.757946 2.481609 1.452904 9 H 4.623003 4.867029 4.109377 2.727165 2.200536 10 H 4.112126 4.868778 4.623387 3.448239 2.201038 11 H 3.876549 3.377308 2.139579 1.083672 2.156287 12 H 3.408751 2.152613 1.082062 2.152410 3.413008 13 Cl 2.726872 1.760628 2.726815 4.014674 4.544470 14 H 1.082061 2.152810 3.408720 3.874890 3.413058 15 Cl 4.904758 5.334291 4.905975 3.868768 3.217932 16 I 5.096413 5.538065 5.092884 4.016256 3.333943 6 7 8 9 10 6 C 0.000000 7 H 1.083698 0.000000 8 C 2.483254 2.699312 0.000000 9 H 3.448983 3.763907 1.073680 0.000000 10 H 2.730224 2.501668 1.073718 1.840748 0.000000 11 H 3.399713 4.297977 2.696646 2.497217 3.761698 12 H 3.874817 4.958503 4.632198 4.805780 5.569718 13 Cl 4.014487 4.866100 5.997181 6.603700 6.605663 14 H 2.152199 2.473149 4.633573 5.569846 4.809259 15 Cl 3.867191 3.951322 2.630328 2.655413 2.655794 16 I 4.021123 4.074407 2.685106 2.866866 2.866900 11 12 13 14 15 11 H 0.000000 12 H 2.473475 0.000000 13 Cl 4.866325 2.863374 0.000000 14 H 4.958549 4.297302 2.863387 0.000000 15 Cl 3.953415 5.643013 6.922168 5.641373 0.000000 16 I 4.066546 5.831477 7.143203 5.836788 5.206101 16 16 I 0.000000 Stoichiometry C7H6Cl2I(1-) Framework group C1[X(C7H6Cl2I)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363419 0.243427 1.216016 2 6 0 2.988954 0.509515 -0.000071 3 6 0 2.360458 0.248176 -1.215415 4 6 0 1.079419 -0.285650 -1.207124 5 6 0 0.417839 -0.557794 0.001082 6 6 0 1.082731 -0.290589 1.208821 7 1 0 0.588887 -0.501652 2.150082 8 6 0 -0.913082 -1.140528 0.000149 9 1 0 -1.369815 -1.450424 -0.920800 10 1 0 -1.371322 -1.451751 0.919947 11 1 0 0.583444 -0.493796 -2.147884 12 1 0 2.866508 0.457887 -2.148579 13 17 0 4.614045 1.186929 -0.000668 14 1 0 2.871653 0.449897 2.148713 15 17 0 -0.291956 -3.696468 -0.001712 16 53 0 -2.526855 1.005522 0.000344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6532821 0.2600801 0.1993496 Basis read from rwf: (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 276 symmetry adapted basis functions of A symmetry. 276 basis functions, 463 primitive gaussians, 290 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1009.6121471146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 16. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.363419 0.243427 1.216016 2 C 2 1.9255 1.100 2.988954 0.509515 -0.000071 3 C 3 1.9255 1.100 2.360458 0.248176 -1.215415 4 C 4 1.9255 1.100 1.079419 -0.285650 -1.207124 5 C 5 1.9255 1.100 0.417839 -0.557794 0.001082 6 C 6 1.9255 1.100 1.082731 -0.290589 1.208821 7 H 7 1.4430 1.100 0.588887 -0.501652 2.150082 8 C 8 1.9255 1.100 -0.913082 -1.140528 0.000149 9 H 9 1.4430 1.100 -1.369815 -1.450424 -0.920800 10 H 10 1.4430 1.100 -1.371322 -1.451751 0.919947 11 H 11 1.4430 1.100 0.583444 -0.493796 -2.147884 12 H 12 1.4430 1.100 2.866508 0.457887 -2.148579 13 Cl 13 1.9735 1.100 4.614045 1.186929 -0.000668 14 H 14 1.4430 1.100 2.871653 0.449897 2.148713 15 Cl 15 1.9735 1.100 -0.291956 -3.696468 -0.001712 16 I 16 2.2500 1.100 -2.526855 1.005522 0.000344 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.75D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240159/Gau-196430.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999844 -0.017342 -0.002770 -0.001605 Ang= -2.02 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 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 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 8497467. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1190 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1232 754. Error on total polarization charges = 0.03182 SCF Done: E(RB3LYP) = -8110.58320271 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0005 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178440 -0.000034761 0.000070448 2 6 0.000323118 -0.000068242 -0.000294286 3 6 0.000069458 -0.000019855 0.000142827 4 6 0.000031592 0.000251563 0.000143350 5 6 0.000510835 -0.002596793 -0.000234101 6 6 0.000232388 0.000417045 -0.000269221 7 1 -0.000070444 0.000032833 0.000001151 8 6 -0.001770112 0.011310396 0.000852809 9 1 -0.000191518 -0.001242718 0.000069032 10 1 -0.000184891 -0.001279456 0.000147070 11 1 -0.000042338 0.000082907 0.000083451 12 1 0.000018607 -0.000048687 -0.000025984 13 17 -0.000035182 0.000042379 0.000024483 14 1 0.000032303 -0.000062440 0.000002312 15 17 0.000965916 -0.006705720 -0.000541461 16 53 0.000288711 -0.000078450 -0.000171880 ------------------------------------------------------------------- Cartesian Forces: Max 0.011310396 RMS 0.001984909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004109356 RMS 0.000661552 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00472 0.00672 0.01831 0.01980 0.02078 Eigenvalues --- 0.02157 0.02176 0.02205 0.02220 0.02229 Eigenvalues --- 0.02252 0.02256 0.02282 0.02708 0.03517 Eigenvalues --- 0.08544 0.12169 0.15219 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.19000 0.22000 0.22975 Eigenvalues --- 0.23965 0.24982 0.25000 0.29929 0.31581 Eigenvalues --- 0.32919 0.35628 0.35628 0.35818 0.35818 Eigenvalues --- 0.39355 0.41986 0.42678 0.45916 0.46296 Eigenvalues --- 0.47403 0.48259 Eigenvectors required to have negative eigenvalues: D25 D29 R15 D27 D28 1 0.45751 0.44585 0.35870 0.30428 0.30342 D31 D32 D26 D30 R16 1 0.29262 0.29175 0.14217 0.13051 -0.12975 RFO step: Lambda0=6.343019017D-03 Lambda=-2.56096106D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12126225 RMS(Int)= 0.02267439 Iteration 2 RMS(Cart)= 0.04199383 RMS(Int)= 0.00121848 Iteration 3 RMS(Cart)= 0.00083414 RMS(Int)= 0.00021434 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00021434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63274 -0.00007 0.00000 0.00009 0.00009 2.63283 R2 2.62215 -0.00004 0.00000 -0.00169 -0.00169 2.62047 R3 2.04480 -0.00003 0.00000 -0.00018 -0.00018 2.04462 R4 2.63233 0.00002 0.00000 -0.00081 -0.00082 2.63152 R5 3.32710 0.00004 0.00000 0.00031 0.00031 3.32741 R6 2.62264 -0.00020 0.00000 -0.00059 -0.00059 2.62205 R7 2.04480 -0.00003 0.00000 -0.00017 -0.00017 2.04463 R8 2.65337 0.00014 0.00000 -0.00173 -0.00172 2.65165 R9 2.04784 0.00001 0.00000 -0.00022 -0.00022 2.04762 R10 2.65378 -0.00005 0.00000 -0.00078 -0.00078 2.65300 R11 2.74559 -0.00095 0.00000 -0.00392 -0.00392 2.74167 R12 2.04789 -0.00000 0.00000 -0.00011 -0.00011 2.04778 R13 2.02896 -0.00008 0.00000 0.00101 0.00117 2.03013 R14 2.02903 -0.00017 0.00000 0.00067 0.00083 2.02986 R15 4.97060 0.00411 0.00000 0.09561 0.09558 5.06618 R16 5.07412 -0.00146 0.00000 -0.01360 -0.01363 5.06049 R17 5.01800 0.00137 0.00000 0.01832 0.01827 5.03627 R18 5.41759 0.00069 0.00000 0.05361 0.05360 5.47119 R19 5.01872 0.00135 0.00000 0.03070 0.03071 5.04943 R20 5.41766 0.00071 0.00000 0.04359 0.04357 5.46123 A1 2.07531 -0.00009 0.00000 -0.00121 -0.00121 2.07410 A2 2.10025 0.00006 0.00000 0.00155 0.00155 2.10180 A3 2.10762 0.00003 0.00000 -0.00034 -0.00034 2.10728 A4 2.12135 0.00025 0.00000 0.00248 0.00247 2.12383 A5 2.08084 -0.00012 0.00000 -0.00141 -0.00141 2.07942 A6 2.08099 -0.00013 0.00000 -0.00105 -0.00106 2.07994 A7 2.07536 -0.00011 0.00000 -0.00108 -0.00108 2.07427 A8 2.10024 0.00008 0.00000 0.00151 0.00151 2.10175 A9 2.10759 0.00004 0.00000 -0.00043 -0.00043 2.10716 A10 2.11135 -0.00013 0.00000 -0.00207 -0.00210 2.10925 A11 2.08421 -0.00003 0.00000 0.00003 0.00000 2.08421 A12 2.08763 0.00016 0.00000 0.00205 0.00202 2.08965 A13 2.07153 0.00025 0.00000 0.00383 0.00384 2.07536 A14 2.10459 0.00008 0.00000 -0.00434 -0.00435 2.10024 A15 2.10665 -0.00032 0.00000 0.00062 0.00062 2.10727 A16 2.11142 -0.00017 0.00000 -0.00188 -0.00189 2.10953 A17 2.08409 0.00001 0.00000 -0.00031 -0.00032 2.08377 A18 2.08767 0.00016 0.00000 0.00217 0.00216 2.08983 A19 2.10133 -0.00001 0.00000 -0.00653 -0.00748 2.09385 A20 2.10210 -0.00007 0.00000 -0.00453 -0.00545 2.09665 A21 1.74510 -0.00044 0.00000 -0.00869 -0.00888 1.73622 A22 1.80286 0.00057 0.00000 0.01006 0.00997 1.81283 A23 2.05961 -0.00053 0.00000 -0.00489 -0.00617 2.05344 A24 2.73522 -0.00013 0.00000 -0.00137 -0.00109 2.73413 A25 2.46102 0.00030 0.00000 0.00628 0.00644 2.46745 A26 2.46059 0.00030 0.00000 0.00506 0.00519 2.46578 A27 0.70784 -0.00036 0.00000 -0.00439 -0.00460 0.70324 A28 0.65365 -0.00024 0.00000 -0.00680 -0.00694 0.64670 D1 -0.00349 0.00001 0.00000 0.00432 0.00432 0.00082 D2 -3.14144 -0.00005 0.00000 -0.00053 -0.00052 3.14122 D3 3.13667 0.00002 0.00000 0.00548 0.00548 -3.14103 D4 -0.00128 -0.00004 0.00000 0.00064 0.00064 -0.00064 D5 -0.00372 0.00006 0.00000 -0.00212 -0.00212 -0.00584 D6 3.14054 0.00002 0.00000 0.00679 0.00678 -3.13587 D7 3.13931 0.00005 0.00000 -0.00329 -0.00329 3.13602 D8 0.00038 0.00001 0.00000 0.00562 0.00561 0.00599 D9 0.00378 -0.00002 0.00000 0.00025 0.00026 0.00404 D10 -3.13624 -0.00003 0.00000 0.00154 0.00154 -3.13470 D11 -3.14146 0.00004 0.00000 0.00510 0.00510 -3.13636 D12 0.00171 0.00003 0.00000 0.00638 0.00638 0.00810 D13 0.00314 -0.00004 0.00000 -0.00710 -0.00709 -0.00395 D14 -3.13973 -0.00004 0.00000 0.00721 0.00721 -3.13252 D15 -3.14003 -0.00003 0.00000 -0.00839 -0.00838 3.13477 D16 0.00028 -0.00003 0.00000 0.00592 0.00592 0.00620 D17 -0.01006 0.00011 0.00000 0.00916 0.00916 -0.00090 D18 -3.12086 -0.00002 0.00000 0.00498 0.00498 -3.11587 D19 3.13281 0.00010 0.00000 -0.00518 -0.00518 3.12763 D20 0.02202 -0.00002 0.00000 -0.00936 -0.00936 0.01266 D21 0.01036 -0.00012 0.00000 -0.00446 -0.00446 0.00589 D22 -3.13391 -0.00008 0.00000 -0.01339 -0.01340 3.13588 D23 3.12111 0.00002 0.00000 -0.00037 -0.00036 3.12075 D24 -0.02315 0.00006 0.00000 -0.00930 -0.00929 -0.03245 D25 0.09566 0.00172 0.00000 -0.20568 -0.20586 -0.11020 D26 3.01866 -0.00161 0.00000 -0.29160 -0.29145 2.72721 D27 1.55691 0.00006 0.00000 -0.25241 -0.25235 1.30456 D28 -1.58430 0.00006 0.00000 -0.25144 -0.25147 -1.83577 D29 -3.01451 0.00157 0.00000 -0.20999 -0.21017 3.05851 D30 -0.09151 -0.00175 0.00000 -0.29591 -0.29576 -0.38727 D31 -1.55326 -0.00008 0.00000 -0.25672 -0.25666 -1.80992 D32 1.58871 -0.00008 0.00000 -0.25576 -0.25578 1.33294 D33 0.53822 0.00017 0.00000 0.00132 0.00122 0.53944 D34 0.01189 -0.00035 0.00000 -0.01082 -0.01098 0.00091 D35 0.57437 0.00029 0.00000 0.00383 0.00363 0.57800 D36 -0.01178 0.00034 0.00000 0.01070 0.01087 -0.00091 D37 -0.53825 -0.00020 0.00000 -0.00221 -0.00197 -0.54022 D38 -0.01188 0.00035 0.00000 0.01081 0.01097 -0.00091 D39 0.01177 -0.00034 0.00000 -0.01074 -0.01087 0.00090 Item Value Threshold Converged? Maximum Force 0.004109 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.684578 0.001800 NO RMS Displacement 0.160157 0.001200 NO Predicted change in Energy= 6.650433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007599 0.114210 0.005702 2 6 0 -0.005862 -0.020013 1.392454 3 6 0 1.179570 -0.122559 2.115917 4 6 0 2.386437 -0.084627 1.432343 5 6 0 2.418594 0.049728 0.035967 6 6 0 1.205818 0.144763 -0.664819 7 1 0 1.215097 0.254241 -1.742876 8 6 0 3.685747 0.056110 -0.670559 9 1 0 4.607664 0.059982 -0.119043 10 1 0 3.726300 -0.221208 -1.707508 11 1 0 3.314205 -0.172152 1.985227 12 1 0 1.156886 -0.232524 3.192045 13 17 0 -1.542065 -0.059153 2.252065 14 1 0 -0.940896 0.192770 -0.535996 15 17 0 4.283543 -2.553433 -0.528517 16 53 0 4.039256 2.627017 -1.331309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.432784 1.392538 0.000000 4 C 2.793967 2.393504 1.387530 0.000000 5 C 2.427238 2.779011 2.427149 1.403193 0.000000 6 C 1.386691 2.393259 2.793679 2.417555 1.403908 7 H 2.138251 3.375833 3.877308 3.401306 2.157432 8 C 3.755198 4.229633 3.751972 2.475927 1.450827 9 H 4.617267 4.855475 4.096364 2.713220 2.194576 10 H 4.121843 4.855849 4.595013 3.416512 2.196181 11 H 3.877487 3.375999 2.139206 1.083556 2.156610 12 H 3.410137 2.153061 1.081970 2.151794 3.410630 13 Cl 2.725947 1.760791 2.725776 4.013193 4.539797 14 H 1.081966 2.153714 3.410051 3.875881 3.410831 15 Cl 5.080906 5.339227 4.747297 3.679537 3.251635 16 I 4.947609 5.548750 5.255600 4.209821 3.337426 6 7 8 9 10 6 C 0.000000 7 H 1.083641 0.000000 8 C 2.481520 2.700598 0.000000 9 H 3.446392 3.766175 1.074297 0.000000 10 H 2.752084 2.556060 1.074157 1.838230 0.000000 11 H 3.401247 4.299630 2.691347 2.480903 3.715982 12 H 3.875583 4.959211 4.625814 4.791319 5.532417 13 Cl 4.012562 4.864125 5.990412 6.592079 6.592431 14 H 2.151111 2.471567 4.630616 5.565788 4.829755 15 Cl 4.095270 4.332789 2.680905 2.665082 2.672042 16 I 3.825463 3.711512 2.677895 2.895228 2.889958 11 12 13 14 15 11 H 0.000000 12 H 2.472666 0.000000 13 Cl 4.864907 2.863207 0.000000 14 H 4.959397 4.298820 2.863242 0.000000 15 Cl 3.595696 5.385647 6.920317 5.902241 0.000000 16 I 4.400052 6.078302 7.155922 5.599999 5.247972 16 16 I 0.000000 Stoichiometry C7H6Cl2I(1-) Framework group C1[X(C7H6Cl2I)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.234153 0.600676 1.166841 2 6 0 2.985890 0.530790 -0.004102 3 6 0 2.486220 -0.064294 -1.159683 4 6 0 1.204366 -0.595005 -1.138833 5 6 0 0.421831 -0.540507 0.024619 6 6 0 0.956847 0.060921 1.174837 7 1 0 0.362259 0.115086 2.079165 8 6 0 -0.904941 -1.127210 0.043450 9 1 0 -1.332830 -1.515681 -0.862152 10 1 0 -1.346886 -1.431218 0.974083 11 1 0 0.809514 -1.067728 -2.030304 12 1 0 3.090272 -0.112973 -2.056014 13 17 0 4.608568 1.214111 -0.023385 14 1 0 2.642479 1.068268 2.053001 15 17 0 -0.238844 -3.721534 0.157684 16 53 0 -2.543704 0.988268 -0.058182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6492221 0.2598320 0.1978562 Basis read from rwf: (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 276 symmetry adapted basis functions of A symmetry. 276 basis functions, 463 primitive gaussians, 290 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1008.5384387384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 16. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.234153 0.600676 1.166841 2 C 2 1.9255 1.100 2.985890 0.530790 -0.004102 3 C 3 1.9255 1.100 2.486220 -0.064294 -1.159683 4 C 4 1.9255 1.100 1.204366 -0.595005 -1.138833 5 C 5 1.9255 1.100 0.421831 -0.540507 0.024619 6 C 6 1.9255 1.100 0.956847 0.060921 1.174837 7 H 7 1.4430 1.100 0.362259 0.115086 2.079165 8 C 8 1.9255 1.100 -0.904941 -1.127210 0.043450 9 H 9 1.4430 1.100 -1.332830 -1.515681 -0.862152 10 H 10 1.4430 1.100 -1.346886 -1.431218 0.974083 11 H 11 1.4430 1.100 0.809514 -1.067728 -2.030304 12 H 12 1.4430 1.100 3.090272 -0.112973 -2.056014 13 Cl 13 1.9735 1.100 4.608568 1.214111 -0.023385 14 H 14 1.4430 1.100 2.642479 1.068268 2.053001 15 Cl 15 1.9735 1.100 -0.238844 -3.721534 0.157684 16 I 16 2.2500 1.100 -2.543704 0.988268 -0.058182 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.75D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240159/Gau-196430.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999251 0.037980 0.005922 -0.004430 Ang= 4.44 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 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 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 8406828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1179 755. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 14. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1512 422. Error on total polarization charges = 0.03161 SCF Done: E(RB3LYP) = -8110.58275142 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0005 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186755 -0.000119997 -0.000056091 2 6 -0.000071497 0.000150061 0.000531253 3 6 -0.000752735 -0.000054274 0.000159677 4 6 0.000151808 0.001992842 0.000218547 5 6 -0.000329784 -0.001437586 0.000054764 6 6 -0.000674983 -0.001923266 0.000200171 7 1 0.000132629 -0.000027578 0.000089434 8 6 -0.000081468 0.011840650 -0.001382652 9 1 0.000058906 -0.001778201 -0.000038679 10 1 0.000200445 0.001317697 -0.000621706 11 1 -0.000058172 0.000174131 -0.000235187 12 1 -0.000144472 0.000003841 0.000008547 13 17 -0.000226230 -0.000043559 0.000114304 14 1 -0.000098288 -0.000040055 0.000124444 15 17 0.001509391 -0.006766224 -0.000091026 16 53 0.000571203 -0.003288481 0.000924200 ------------------------------------------------------------------- Cartesian Forces: Max 0.011840650 RMS 0.002136557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004280672 RMS 0.000880825 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00385 0.00514 0.01829 0.01979 0.02078 Eigenvalues --- 0.02156 0.02176 0.02205 0.02220 0.02229 Eigenvalues --- 0.02252 0.02256 0.02272 0.02693 0.03552 Eigenvalues --- 0.08523 0.12149 0.15137 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.18936 0.22000 0.22974 Eigenvalues --- 0.23960 0.24979 0.25000 0.29929 0.31538 Eigenvalues --- 0.32880 0.35628 0.35628 0.35818 0.35818 Eigenvalues --- 0.39326 0.41984 0.42678 0.45916 0.46296 Eigenvalues --- 0.47402 0.48252 Eigenvectors required to have negative eigenvalues: R15 D30 D26 R16 R18 1 -0.61198 0.39845 0.38654 0.22119 -0.20753 R20 D25 R19 D29 D31 1 -0.18920 -0.15321 -0.14947 -0.14130 0.13560 RFO step: Lambda0=6.376600857D-03 Lambda=-3.44163873D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12675567 RMS(Int)= 0.03155427 Iteration 2 RMS(Cart)= 0.05545244 RMS(Int)= 0.00260485 Iteration 3 RMS(Cart)= 0.00168321 RMS(Int)= 0.00130460 Iteration 4 RMS(Cart)= 0.00000210 RMS(Int)= 0.00130460 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00130460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00013 0.00000 -0.00027 -0.00027 2.63256 R2 2.62047 0.00071 0.00000 0.00178 0.00178 2.62224 R3 2.04462 0.00002 0.00000 0.00019 0.00019 2.04481 R4 2.63152 -0.00035 0.00000 0.00134 0.00134 2.63286 R5 3.32741 0.00025 0.00000 -0.00066 -0.00066 3.32675 R6 2.62205 0.00102 0.00000 -0.00003 -0.00003 2.62202 R7 2.04463 0.00001 0.00000 0.00019 0.00019 2.04482 R8 2.65165 0.00046 0.00000 0.00212 0.00212 2.65377 R9 2.04762 -0.00018 0.00000 0.00046 0.00046 2.04808 R10 2.65300 0.00068 0.00000 0.00052 0.00053 2.65353 R11 2.74167 0.00257 0.00000 0.00221 0.00221 2.74388 R12 2.04778 -0.00009 0.00000 0.00022 0.00022 2.04800 R13 2.03013 0.00038 0.00000 -0.00367 -0.00270 2.02743 R14 2.02986 0.00044 0.00000 -0.00381 -0.00270 2.02716 R15 5.06618 0.00428 0.00000 -0.21412 -0.21406 4.85212 R16 5.06049 -0.00277 0.00000 0.05678 0.05624 5.11672 R17 5.03627 0.00125 0.00000 -0.02361 -0.02404 5.01223 R18 5.47119 -0.00035 0.00000 -0.11176 -0.11163 5.35956 R19 5.04943 0.00143 0.00000 -0.04649 -0.04662 5.00281 R20 5.46123 -0.00038 0.00000 -0.09333 -0.09326 5.36797 A1 2.07410 0.00025 0.00000 0.00122 0.00122 2.07532 A2 2.10180 -0.00029 0.00000 -0.00152 -0.00152 2.10029 A3 2.10728 0.00004 0.00000 0.00030 0.00030 2.10758 A4 2.12383 -0.00036 0.00000 -0.00236 -0.00237 2.12146 A5 2.07942 0.00017 0.00000 0.00145 0.00145 2.08087 A6 2.07994 0.00019 0.00000 0.00092 0.00092 2.08085 A7 2.07427 0.00018 0.00000 0.00109 0.00109 2.07536 A8 2.10175 -0.00024 0.00000 -0.00151 -0.00151 2.10024 A9 2.10716 0.00005 0.00000 0.00043 0.00043 2.10758 A10 2.10925 0.00055 0.00000 0.00184 0.00180 2.11106 A11 2.08421 -0.00009 0.00000 -0.00005 -0.00009 2.08412 A12 2.08965 -0.00046 0.00000 -0.00160 -0.00164 2.08801 A13 2.07536 -0.00109 0.00000 -0.00338 -0.00338 2.07198 A14 2.10024 -0.00000 0.00000 0.00601 0.00600 2.10624 A15 2.10727 0.00109 0.00000 -0.00272 -0.00272 2.10455 A16 2.10953 0.00047 0.00000 0.00160 0.00159 2.11112 A17 2.08377 -0.00010 0.00000 0.00050 0.00048 2.08425 A18 2.08983 -0.00037 0.00000 -0.00199 -0.00201 2.08782 A19 2.09385 -0.00029 0.00000 0.02171 0.01620 2.11005 A20 2.09665 0.00042 0.00000 0.01699 0.01161 2.10826 A21 1.73622 0.00007 0.00000 0.01369 0.01224 1.74846 A22 1.81283 0.00028 0.00000 -0.01865 -0.01912 1.79371 A23 2.05344 -0.00089 0.00000 0.01550 0.00761 2.06105 A24 2.73413 -0.00035 0.00000 0.00496 0.00689 2.74102 A25 2.46745 0.00016 0.00000 -0.01202 -0.01107 2.45638 A26 2.46578 0.00008 0.00000 -0.00971 -0.00889 2.45689 A27 0.70324 -0.00024 0.00000 0.00720 0.00589 0.70914 A28 0.64670 -0.00000 0.00000 0.01449 0.01347 0.66018 D1 0.00082 -0.00006 0.00000 -0.00334 -0.00334 -0.00252 D2 3.14122 -0.00001 0.00000 0.00135 0.00135 -3.14062 D3 -3.14103 -0.00003 0.00000 -0.00569 -0.00570 3.13645 D4 -0.00064 0.00001 0.00000 -0.00101 -0.00101 -0.00165 D5 -0.00584 0.00008 0.00000 0.00057 0.00057 -0.00527 D6 -3.13587 0.00002 0.00000 -0.00997 -0.00998 3.13734 D7 3.13602 0.00005 0.00000 0.00293 0.00293 3.13895 D8 0.00599 -0.00001 0.00000 -0.00761 -0.00761 -0.00162 D9 0.00404 0.00001 0.00000 -0.00132 -0.00132 0.00272 D10 -3.13470 -0.00001 0.00000 -0.00272 -0.00271 -3.13741 D11 -3.13636 -0.00004 0.00000 -0.00601 -0.00601 3.14082 D12 0.00810 -0.00005 0.00000 -0.00741 -0.00740 0.00069 D13 -0.00395 0.00002 0.00000 0.00880 0.00882 0.00487 D14 -3.13252 -0.00008 0.00000 -0.00745 -0.00745 -3.13998 D15 3.13477 0.00003 0.00000 0.01021 0.01022 -3.13820 D16 0.00620 -0.00006 0.00000 -0.00605 -0.00605 0.00015 D17 -0.00090 0.00001 0.00000 -0.01145 -0.01145 -0.01235 D18 -3.11587 -0.00006 0.00000 -0.00749 -0.00748 -3.12335 D19 3.12763 0.00011 0.00000 0.00486 0.00486 3.13250 D20 0.01266 0.00004 0.00000 0.00883 0.00884 0.02150 D21 0.00589 -0.00006 0.00000 0.00667 0.00667 0.01256 D22 3.13588 0.00001 0.00000 0.01726 0.01725 -3.13006 D23 3.12075 -0.00001 0.00000 0.00282 0.00284 3.12359 D24 -0.03245 0.00006 0.00000 0.01342 0.01342 -0.01903 D25 -0.11020 0.00280 0.00000 0.16707 0.16638 0.05618 D26 2.72721 -0.00022 0.00000 0.37432 0.37488 3.10209 D27 1.30456 0.00121 0.00000 0.27729 0.27753 1.58209 D28 -1.83577 0.00139 0.00000 0.27582 0.27571 -1.56006 D29 3.05851 0.00276 0.00000 0.17112 0.17043 -3.05425 D30 -0.38727 -0.00026 0.00000 0.37837 0.37893 -0.00834 D31 -1.80992 0.00118 0.00000 0.28134 0.28158 -1.52834 D32 1.33294 0.00135 0.00000 0.27987 0.27976 1.61270 D33 0.53944 0.00031 0.00000 -0.00443 -0.00551 0.53393 D34 0.00091 -0.00037 0.00000 0.03120 0.03002 0.03094 D35 0.57800 0.00048 0.00000 -0.00699 -0.00846 0.56955 D36 -0.00091 0.00037 0.00000 -0.03096 -0.02971 -0.03061 D37 -0.54022 -0.00030 0.00000 0.00524 0.00696 -0.53326 D38 -0.00091 0.00037 0.00000 -0.03119 -0.02999 -0.03091 D39 0.00090 -0.00037 0.00000 0.03082 0.02979 0.03069 Item Value Threshold Converged? Maximum Force 0.004281 0.000450 NO RMS Force 0.000881 0.000300 NO Maximum Displacement 0.749235 0.001800 NO RMS Displacement 0.176649 0.001200 NO Predicted change in Energy= 7.405844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006089 -0.016460 0.004481 2 6 0 -0.006288 -0.008776 1.397550 3 6 0 1.180847 0.006836 2.126666 4 6 0 2.388006 0.018150 1.442683 5 6 0 2.422784 0.019909 0.038800 6 6 0 1.208656 -0.005242 -0.666182 7 1 0 1.218543 -0.015112 -1.749848 8 6 0 3.689470 0.008994 -0.670907 9 1 0 4.618826 -0.052273 -0.138371 10 1 0 3.718205 -0.026079 -1.742675 11 1 0 3.316417 0.028797 2.001751 12 1 0 1.157778 0.008671 3.208489 13 17 0 -1.542629 -0.024400 2.256950 14 1 0 -0.939800 -0.033391 -0.542111 15 17 0 4.047507 -2.521186 -0.921352 16 53 0 4.250465 2.644714 -0.934830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393090 0.000000 3 C 2.431671 1.393249 0.000000 4 C 2.793083 2.394871 1.387514 0.000000 5 C 2.429388 2.783418 2.429354 1.404314 0.000000 6 C 1.387632 2.394806 2.793013 2.416346 1.404187 7 H 2.139485 3.377331 3.876759 3.400147 2.156545 8 C 3.756854 4.235264 3.757607 2.482168 1.451998 9 H 4.627260 4.873667 4.117474 2.735188 2.204360 10 H 4.113759 4.871669 4.627209 3.452230 2.203153 11 H 3.876878 3.377401 2.139333 1.083797 2.156811 12 H 3.408942 2.152871 1.082071 2.152120 3.412813 13 Cl 2.726652 1.760441 2.726769 4.014316 4.543858 14 H 1.082065 2.152751 3.408978 3.875094 3.412809 15 Cl 4.854118 5.303091 4.888665 3.845886 3.165246 16 I 5.107094 5.531814 5.074812 4.002520 3.343349 6 7 8 9 10 6 C 0.000000 7 H 1.083755 0.000000 8 C 2.480859 2.696326 0.000000 9 H 3.451095 3.763000 1.072871 0.000000 10 H 2.730770 2.499696 1.072726 1.839999 0.000000 11 H 3.400247 4.298546 2.698641 2.506585 3.766321 12 H 3.875031 4.958766 4.632406 4.814981 5.574138 13 Cl 4.014304 4.866064 5.995692 6.610739 6.608583 14 H 2.152219 2.473338 4.631255 5.573301 4.810240 15 Cl 3.801863 3.869089 2.567631 2.652358 2.647371 16 I 4.043147 4.114789 2.707654 2.836155 2.840607 11 12 13 14 15 11 H 0.000000 12 H 2.473124 0.000000 13 Cl 4.866033 2.863340 0.000000 14 H 4.958879 4.297511 2.863255 0.000000 15 Cl 3.947334 5.639707 6.898200 5.586249 0.000000 16 I 4.042150 5.803493 7.132431 5.853659 5.169904 16 16 I 0.000000 Stoichiometry C7H6Cl2I(1-) Framework group C1[X(C7H6Cl2I)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373422 0.201479 1.214505 2 6 0 2.985759 0.504594 0.000476 3 6 0 2.347241 0.272906 -1.215976 4 6 0 1.070254 -0.269744 -1.210576 5 6 0 0.421583 -0.578178 -0.003848 6 6 0 1.096258 -0.340992 1.204579 7 1 0 0.613650 -0.583642 2.144120 8 6 0 -0.905761 -1.166781 -0.005650 9 1 0 -1.393245 -1.423674 -0.926203 10 1 0 -1.388224 -1.436378 0.913746 11 1 0 0.566596 -0.454739 -2.152235 12 1 0 2.842833 0.512249 -2.147632 13 17 0 4.606554 1.191740 0.003251 14 1 0 2.889355 0.385152 2.147748 15 17 0 -0.296105 -3.660956 -0.017437 16 53 0 -2.523418 1.004491 0.006803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6600658 0.2607366 0.2003566 Basis read from rwf: (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 276 symmetry adapted basis functions of A symmetry. 276 basis functions, 463 primitive gaussians, 290 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1011.3631121659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 16. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.373422 0.201479 1.214505 2 C 2 1.9255 1.100 2.985759 0.504594 0.000476 3 C 3 1.9255 1.100 2.347241 0.272906 -1.215976 4 C 4 1.9255 1.100 1.070254 -0.269744 -1.210576 5 C 5 1.9255 1.100 0.421583 -0.578178 -0.003848 6 C 6 1.9255 1.100 1.096258 -0.340992 1.204579 7 H 7 1.4430 1.100 0.613650 -0.583642 2.144120 8 C 8 1.9255 1.100 -0.905761 -1.166781 -0.005650 9 H 9 1.4430 1.100 -1.393245 -1.423674 -0.926203 10 H 10 1.4430 1.100 -1.388224 -1.436378 0.913746 11 H 11 1.4430 1.100 0.566596 -0.454739 -2.152235 12 H 12 1.4430 1.100 2.842833 0.512249 -2.147632 13 Cl 13 1.9735 1.100 4.606554 1.191740 0.003251 14 H 14 1.4430 1.100 2.889355 0.385152 2.147748 15 Cl 15 1.9735 1.100 -0.296105 -3.660956 -0.017437 16 I 16 2.2500 1.100 -2.523418 1.004491 0.006803 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.75D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240159/Gau-196430.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999088 -0.041947 -0.006493 0.004632 Ang= -4.89 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 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 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 8376723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.25D-15 for 484 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-15 for 544 245. Error on total polarization charges = 0.03190 SCF Done: E(RB3LYP) = -8110.58207798 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0005 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201515 -0.000164664 0.000097674 2 6 0.000486945 0.000009112 -0.000254339 3 6 -0.000207178 -0.000086156 0.000108996 4 6 0.000307176 0.000170590 -0.000131754 5 6 0.000037999 -0.002662317 0.000027578 6 6 0.000222930 0.000518678 -0.000171209 7 1 -0.000065745 0.000139394 0.000071528 8 6 -0.001094365 0.009353869 0.000825918 9 1 -0.000259947 -0.002640194 0.000568112 10 1 -0.000542573 -0.002739093 -0.000260202 11 1 -0.000090114 0.000101638 -0.000012039 12 1 0.000002514 -0.000067715 -0.000031518 13 17 -0.000146810 0.000061029 0.000090870 14 1 0.000027646 -0.000053109 0.000007321 15 17 0.000832943 -0.005758714 -0.000492498 16 53 0.000690094 0.003817653 -0.000444440 ------------------------------------------------------------------- Cartesian Forces: Max 0.009353869 RMS 0.001837448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003576394 RMS 0.000654148 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00397 0.00512 0.01825 0.01876 0.02003 Eigenvalues --- 0.02084 0.02157 0.02176 0.02205 0.02221 Eigenvalues --- 0.02230 0.02251 0.02257 0.02315 0.02681 Eigenvalues --- 0.08560 0.12149 0.15280 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.18888 0.21999 0.22970 Eigenvalues --- 0.23914 0.24972 0.25000 0.29926 0.31617 Eigenvalues --- 0.32904 0.35626 0.35628 0.35818 0.35818 Eigenvalues --- 0.39267 0.41977 0.42678 0.45915 0.46289 Eigenvalues --- 0.47401 0.48251 Eigenvectors required to have negative eigenvalues: R15 R16 D30 D26 D25 1 -0.62962 0.46835 0.30852 0.29529 -0.25729 D29 R19 R17 D34 D38 1 -0.24406 -0.14980 -0.10910 0.08242 -0.08242 RFO step: Lambda0=2.930584000D-03 Lambda=-7.76289399D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.02780252 RMS(Int)= 0.00117024 Iteration 2 RMS(Cart)= 0.00079865 RMS(Int)= 0.00082203 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00082203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63256 -0.00011 0.00000 -0.00069 -0.00069 2.63187 R2 2.62224 0.00002 0.00000 -0.00033 -0.00033 2.62192 R3 2.04481 -0.00003 0.00000 -0.00009 -0.00009 2.04471 R4 2.63286 -0.00013 0.00000 0.00016 0.00016 2.63302 R5 3.32675 0.00017 0.00000 0.00068 0.00068 3.32743 R6 2.62202 0.00003 0.00000 -0.00086 -0.00086 2.62117 R7 2.04482 -0.00003 0.00000 -0.00013 -0.00013 2.04469 R8 2.65377 -0.00013 0.00000 -0.00126 -0.00126 2.65251 R9 2.04808 -0.00008 0.00000 -0.00015 -0.00015 2.04793 R10 2.65353 -0.00008 0.00000 -0.00126 -0.00126 2.65226 R11 2.74388 -0.00044 0.00000 -0.00434 -0.00434 2.73954 R12 2.04800 -0.00007 0.00000 -0.00030 -0.00030 2.04770 R13 2.02743 -0.00022 0.00000 -0.00090 -0.00022 2.02721 R14 2.02716 -0.00014 0.00000 -0.00036 0.00034 2.02749 R15 4.85212 0.00358 0.00000 -0.18986 -0.18978 4.66234 R16 5.11672 0.00008 0.00000 0.20438 0.20415 5.32087 R17 5.01223 0.00111 0.00000 -0.02589 -0.02620 4.98603 R18 5.35956 0.00201 0.00000 0.05813 0.05814 5.41770 R19 5.00281 0.00115 0.00000 -0.04498 -0.04509 4.95772 R20 5.36797 0.00191 0.00000 0.07184 0.07184 5.43981 A1 2.07532 -0.00009 0.00000 -0.00090 -0.00090 2.07442 A2 2.10029 0.00006 0.00000 0.00103 0.00103 2.10132 A3 2.10758 0.00003 0.00000 -0.00013 -0.00013 2.10744 A4 2.12146 0.00018 0.00000 0.00148 0.00148 2.12294 A5 2.08087 -0.00008 0.00000 -0.00057 -0.00057 2.08030 A6 2.08085 -0.00010 0.00000 -0.00090 -0.00091 2.07995 A7 2.07536 -0.00008 0.00000 -0.00040 -0.00040 2.07496 A8 2.10024 0.00004 0.00000 0.00045 0.00045 2.10069 A9 2.10758 0.00004 0.00000 -0.00005 -0.00005 2.10754 A10 2.11106 -0.00010 0.00000 -0.00182 -0.00182 2.10924 A11 2.08412 0.00001 0.00000 0.00027 0.00027 2.08438 A12 2.08801 0.00009 0.00000 0.00155 0.00155 2.08956 A13 2.07198 0.00018 0.00000 0.00303 0.00303 2.07501 A14 2.10624 -0.00014 0.00000 -0.00009 -0.00009 2.10615 A15 2.10455 -0.00004 0.00000 -0.00301 -0.00301 2.10154 A16 2.11112 -0.00009 0.00000 -0.00137 -0.00137 2.10975 A17 2.08425 -0.00002 0.00000 -0.00013 -0.00013 2.08412 A18 2.08782 0.00011 0.00000 0.00150 0.00150 2.08932 A19 2.11005 -0.00010 0.00000 0.00658 0.00331 2.11336 A20 2.10826 0.00008 0.00000 0.00472 0.00154 2.10980 A21 1.74846 -0.00068 0.00000 -0.00269 -0.00339 1.74507 A22 1.79371 0.00077 0.00000 -0.01247 -0.01285 1.78086 A23 2.06105 -0.00024 0.00000 0.00197 -0.00307 2.05798 A24 2.74102 -0.00009 0.00000 0.01516 0.01623 2.75725 A25 2.45638 0.00031 0.00000 -0.00059 0.00004 2.45642 A26 2.45689 0.00035 0.00000 0.00224 0.00274 2.45963 A27 0.70914 -0.00029 0.00000 0.00544 0.00462 0.71376 A28 0.66018 -0.00036 0.00000 -0.00812 -0.00881 0.65137 D1 -0.00252 -0.00001 0.00000 0.00146 0.00146 -0.00106 D2 -3.14062 -0.00006 0.00000 -0.00148 -0.00148 3.14109 D3 3.13645 0.00003 0.00000 0.00155 0.00155 3.13800 D4 -0.00165 -0.00003 0.00000 -0.00139 -0.00139 -0.00304 D5 -0.00527 0.00008 0.00000 -0.00059 -0.00059 -0.00587 D6 3.13734 0.00007 0.00000 -0.00245 -0.00245 3.13489 D7 3.13895 0.00005 0.00000 -0.00068 -0.00069 3.13827 D8 -0.00162 0.00003 0.00000 -0.00254 -0.00254 -0.00416 D9 0.00272 0.00001 0.00000 -0.00027 -0.00027 0.00245 D10 -3.13741 -0.00001 0.00000 -0.00095 -0.00095 -3.13835 D11 3.14082 0.00006 0.00000 0.00267 0.00267 -3.13970 D12 0.00069 0.00005 0.00000 0.00200 0.00200 0.00269 D13 0.00487 -0.00008 0.00000 -0.00180 -0.00180 0.00306 D14 -3.13998 -0.00003 0.00000 -0.00024 -0.00023 -3.14021 D15 -3.13820 -0.00007 0.00000 -0.00113 -0.00113 -3.13932 D16 0.00015 -0.00002 0.00000 0.00044 0.00044 0.00059 D17 -0.01235 0.00015 0.00000 0.00261 0.00260 -0.00975 D18 -3.12335 0.00005 0.00000 0.00515 0.00516 -3.11819 D19 3.13250 0.00010 0.00000 0.00103 0.00103 3.13353 D20 0.02150 0.00001 0.00000 0.00358 0.00359 0.02509 D21 0.01256 -0.00015 0.00000 -0.00138 -0.00138 0.01118 D22 -3.13006 -0.00013 0.00000 0.00048 0.00048 -3.12958 D23 3.12359 -0.00005 0.00000 -0.00388 -0.00388 3.11971 D24 -0.01903 -0.00004 0.00000 -0.00201 -0.00201 -0.02104 D25 0.05618 0.00161 0.00000 -0.07008 -0.07015 -0.01397 D26 3.10209 -0.00173 0.00000 0.09569 0.09570 -3.08540 D27 1.58209 -0.00009 0.00000 0.01887 0.01902 1.60111 D28 -1.56006 -0.00008 0.00000 0.01673 0.01665 -1.54341 D29 -3.05425 0.00150 0.00000 -0.06759 -0.06767 -3.12192 D30 -0.00834 -0.00184 0.00000 0.09818 0.09818 0.08984 D31 -1.52834 -0.00019 0.00000 0.02136 0.02151 -1.50683 D32 1.61270 -0.00019 0.00000 0.01922 0.01914 1.63184 D33 0.53393 0.00021 0.00000 -0.00833 -0.00937 0.52456 D34 0.03094 -0.00036 0.00000 0.02657 0.02568 0.05662 D35 0.56955 0.00024 0.00000 -0.01103 -0.01194 0.55761 D36 -0.03061 0.00036 0.00000 -0.02612 -0.02511 -0.05572 D37 -0.53326 -0.00019 0.00000 0.01033 0.01192 -0.52133 D38 -0.03091 0.00036 0.00000 -0.02657 -0.02570 -0.05661 D39 0.03069 -0.00036 0.00000 0.02641 0.02557 0.05626 Item Value Threshold Converged? Maximum Force 0.003576 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.126216 0.001800 NO RMS Displacement 0.028110 0.001200 NO Predicted change in Energy= 9.836615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003324 -0.030495 0.002668 2 6 0 -0.002754 -0.009003 1.395229 3 6 0 1.183814 0.008875 2.125374 4 6 0 2.390993 0.008031 1.442252 5 6 0 2.423996 -0.006779 0.039072 6 6 0 1.211565 -0.032784 -0.667467 7 1 0 1.221683 -0.055760 -1.750770 8 6 0 3.687705 -0.036782 -0.670697 9 1 0 4.620613 -0.035417 -0.141089 10 1 0 3.718485 0.003530 -1.742400 11 1 0 3.319211 0.020551 2.001442 12 1 0 1.160205 0.022412 3.207034 13 17 0 -1.539528 -0.005148 2.254722 14 1 0 -0.936794 -0.047484 -0.544235 15 17 0 3.980716 -2.473831 -0.919760 16 53 0 4.286110 2.703236 -0.920281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392727 0.000000 3 C 2.432433 1.393332 0.000000 4 C 2.794037 2.394269 1.387061 0.000000 5 C 2.427708 2.779978 2.427128 1.403646 0.000000 6 C 1.387459 2.393710 2.793290 2.417360 1.403517 7 H 2.139118 3.376202 3.876868 3.400992 2.156732 8 C 3.751953 4.229457 3.753607 2.479520 1.449701 9 H 4.626173 4.872010 4.117086 2.734970 2.204179 10 H 4.110752 4.867494 4.624313 3.450256 2.202148 11 H 3.877750 3.376954 2.139023 1.083716 2.157094 12 H 3.409482 2.153160 1.082002 2.151628 3.410865 13 Cl 2.726228 1.760801 2.726448 4.013637 4.540774 14 H 1.082015 2.153005 3.409834 3.876000 3.411277 15 Cl 4.763752 5.225187 4.822793 3.777030 3.070681 16 I 5.169561 5.577829 5.114669 4.054277 3.425202 6 7 8 9 10 6 C 0.000000 7 H 1.083594 0.000000 8 C 2.476145 2.692245 0.000000 9 H 3.449447 3.760879 1.072755 0.000000 10 H 2.727902 2.497520 1.072903 1.838355 0.000000 11 H 3.401190 4.299366 2.698036 2.507432 3.765112 12 H 3.875235 4.958802 4.629099 4.815360 5.571540 13 Cl 4.013536 4.865267 5.990246 6.609702 6.604830 14 H 2.151941 2.472817 4.626240 5.572023 4.807269 15 Cl 3.700075 3.761636 2.467204 2.638495 2.623513 16 I 4.123414 4.206243 2.815684 2.866924 2.878626 11 12 13 14 15 11 H 0.000000 12 H 2.472805 0.000000 13 Cl 4.865405 2.862904 0.000000 14 H 4.959706 4.298175 2.863431 0.000000 15 Cl 3.897814 5.587212 6.829702 5.496370 0.000000 16 I 4.082666 5.830337 7.166174 5.914947 5.186066 16 16 I 0.000000 Stoichiometry C7H6Cl2I(1-) Framework group C1[X(C7H6Cl2I)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391744 0.193366 1.212906 2 6 0 2.985598 0.537615 0.001081 3 6 0 2.345645 0.313454 -1.216123 4 6 0 1.084779 -0.264602 -1.213768 5 6 0 0.456700 -0.616878 -0.008927 6 6 0 1.130940 -0.385641 1.200119 7 1 0 0.663125 -0.662781 2.137412 8 6 0 -0.848786 -1.247217 -0.012179 9 1 0 -1.365910 -1.445361 -0.930942 10 1 0 -1.354418 -1.471294 0.907195 11 1 0 0.579580 -0.444084 -2.155575 12 1 0 2.827461 0.586304 -2.145712 13 17 0 4.585169 1.273658 0.007014 14 1 0 2.908324 0.373473 2.146429 15 17 0 -0.177507 -3.621289 -0.028338 16 53 0 -2.574870 0.977224 0.011793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6649434 0.2573846 0.1987973 Basis read from rwf: (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 276 symmetry adapted basis functions of A symmetry. 276 basis functions, 463 primitive gaussians, 290 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1007.4760937944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 16. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.391744 0.193366 1.212906 2 C 2 1.9255 1.100 2.985598 0.537615 0.001081 3 C 3 1.9255 1.100 2.345645 0.313454 -1.216123 4 C 4 1.9255 1.100 1.084779 -0.264602 -1.213768 5 C 5 1.9255 1.100 0.456700 -0.616878 -0.008927 6 C 6 1.9255 1.100 1.130940 -0.385641 1.200119 7 H 7 1.4430 1.100 0.663125 -0.662781 2.137412 8 C 8 1.9255 1.100 -0.848786 -1.247217 -0.012179 9 H 9 1.4430 1.100 -1.365910 -1.445361 -0.930942 10 H 10 1.4430 1.100 -1.354418 -1.471294 0.907195 11 H 11 1.4430 1.100 0.579580 -0.444084 -2.155575 12 H 12 1.4430 1.100 2.827461 0.586304 -2.145712 13 Cl 13 1.9735 1.100 4.585169 1.273658 0.007014 14 H 14 1.4430 1.100 2.908324 0.373473 2.146429 15 Cl 15 1.9735 1.100 -0.177507 -3.621289 -0.028338 16 I 16 2.2500 1.100 -2.574870 0.977224 0.011793 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.75D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240159/Gau-196430.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.002956 -0.000400 -0.009450 Ang= -1.14 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 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 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 8558163. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 609 289. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-14 for 1236 1186. Error on total polarization charges = 0.03208 SCF Done: E(RB3LYP) = -8110.58162638 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0005 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142836 -0.000182600 -0.000235836 2 6 0.000037980 0.000157782 0.000310664 3 6 -0.000327467 -0.000025513 0.000265204 4 6 0.000048323 -0.000013201 0.000315799 5 6 0.000456569 -0.000984485 -0.000302187 6 6 -0.000604065 0.000656469 -0.000033050 7 1 0.000067007 0.000186059 0.000015101 8 6 -0.000950549 0.000197427 0.000266203 9 1 0.000064874 -0.001964292 0.000929832 10 1 -0.000587239 -0.001829774 -0.000487741 11 1 -0.000025812 0.000111232 -0.000127531 12 1 -0.000075254 -0.000002254 -0.000009199 13 17 0.000024845 -0.000014463 -0.000011713 14 1 -0.000028021 -0.000042941 0.000082415 15 17 0.000977927 -0.002162922 -0.000343351 16 53 0.001063717 0.005913478 -0.000634611 ------------------------------------------------------------------- Cartesian Forces: Max 0.005913478 RMS 0.001066446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002347007 RMS 0.000471381 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01183 0.00552 0.01615 0.01870 0.01982 Eigenvalues --- 0.02085 0.02156 0.02176 0.02205 0.02220 Eigenvalues --- 0.02229 0.02251 0.02256 0.02263 0.02681 Eigenvalues --- 0.08555 0.12148 0.15296 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.18844 0.21999 0.22966 Eigenvalues --- 0.23907 0.24966 0.25000 0.29925 0.31598 Eigenvalues --- 0.32877 0.35626 0.35628 0.35818 0.35818 Eigenvalues --- 0.39251 0.41962 0.42678 0.45915 0.46275 Eigenvalues --- 0.47398 0.48247 Eigenvectors required to have negative eigenvalues: R15 R16 D29 D25 D26 1 -0.58342 0.55255 -0.26925 -0.26866 0.26559 D30 R19 R20 R18 R17 1 0.26500 -0.12133 0.11883 0.11397 -0.10749 RFO step: Lambda0=8.018491872D-06 Lambda=-9.68358768D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02519256 RMS(Int)= 0.00036828 Iteration 2 RMS(Cart)= 0.00040760 RMS(Int)= 0.00013366 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63187 0.00024 0.00000 0.00048 0.00048 2.63235 R2 2.62192 0.00022 0.00000 0.00007 0.00007 2.62198 R3 2.04471 -0.00002 0.00000 -0.00016 -0.00016 2.04456 R4 2.63302 -0.00012 0.00000 -0.00071 -0.00071 2.63231 R5 3.32743 -0.00003 0.00000 0.00032 0.00032 3.32775 R6 2.62117 0.00042 0.00000 0.00084 0.00084 2.62200 R7 2.04469 -0.00001 0.00000 -0.00013 -0.00013 2.04455 R8 2.65251 0.00051 0.00000 0.00083 0.00083 2.65334 R9 2.04793 -0.00009 0.00000 -0.00046 -0.00046 2.04747 R10 2.65226 0.00060 0.00000 0.00133 0.00133 2.65359 R11 2.73954 0.00062 0.00000 -0.00021 -0.00021 2.73933 R12 2.04770 -0.00002 0.00000 -0.00018 -0.00018 2.04751 R13 2.02721 0.00027 0.00000 0.00192 0.00195 2.02917 R14 2.02749 0.00010 0.00000 0.00136 0.00134 2.02884 R15 4.66234 0.00131 0.00000 0.08555 0.08556 4.74790 R16 5.32087 0.00177 0.00000 0.07648 0.07639 5.39726 R17 4.98603 0.00032 0.00000 0.01771 0.01766 5.00369 R18 5.41770 0.00235 0.00000 0.12652 0.12659 5.54429 R19 4.95772 0.00057 0.00000 0.03146 0.03148 4.98920 R20 5.43981 0.00207 0.00000 0.11328 0.11332 5.55314 A1 2.07442 0.00006 0.00000 -0.00038 -0.00038 2.07404 A2 2.10132 -0.00012 0.00000 -0.00012 -0.00012 2.10120 A3 2.10744 0.00005 0.00000 0.00051 0.00051 2.10795 A4 2.12294 0.00005 0.00000 0.00130 0.00129 2.12423 A5 2.08030 -0.00003 0.00000 -0.00069 -0.00069 2.07961 A6 2.07995 -0.00002 0.00000 -0.00060 -0.00060 2.07934 A7 2.07496 -0.00002 0.00000 -0.00080 -0.00081 2.07415 A8 2.10069 -0.00007 0.00000 0.00011 0.00011 2.10080 A9 2.10754 0.00009 0.00000 0.00070 0.00070 2.10824 A10 2.10924 0.00021 0.00000 0.00026 0.00025 2.10949 A11 2.08438 -0.00001 0.00000 0.00006 0.00006 2.08444 A12 2.08956 -0.00020 0.00000 -0.00031 -0.00031 2.08925 A13 2.07501 -0.00041 0.00000 -0.00008 -0.00011 2.07490 A14 2.10615 -0.00011 0.00000 -0.00197 -0.00199 2.10416 A15 2.10154 0.00053 0.00000 0.00241 0.00240 2.10393 A16 2.10975 0.00012 0.00000 -0.00019 -0.00019 2.10955 A17 2.08412 0.00001 0.00000 0.00001 0.00001 2.08413 A18 2.08932 -0.00013 0.00000 0.00018 0.00018 2.08950 A19 2.11336 -0.00013 0.00000 -0.00375 -0.00425 2.10911 A20 2.10980 0.00032 0.00000 0.00068 0.00020 2.11000 A21 1.74507 0.00043 0.00000 0.00164 0.00145 1.74652 A22 1.78086 -0.00018 0.00000 0.00721 0.00713 1.78799 A23 2.05798 -0.00017 0.00000 0.00693 0.00608 2.06407 A24 2.75725 -0.00025 0.00000 -0.00884 -0.00858 2.74867 A25 2.45642 0.00015 0.00000 0.00817 0.00804 2.46446 A26 2.45963 0.00016 0.00000 0.00795 0.00780 2.46743 A27 0.71376 -0.00004 0.00000 -0.00151 -0.00169 0.71207 A28 0.65137 -0.00025 0.00000 -0.01295 -0.01283 0.63853 D1 -0.00106 -0.00001 0.00000 0.00029 0.00028 -0.00077 D2 3.14109 -0.00001 0.00000 -0.00177 -0.00177 3.13931 D3 3.13800 0.00004 0.00000 0.00326 0.00326 3.14127 D4 -0.00304 0.00003 0.00000 0.00120 0.00120 -0.00183 D5 -0.00587 0.00010 0.00000 0.00619 0.00619 0.00032 D6 3.13489 0.00011 0.00000 0.00684 0.00685 -3.14145 D7 3.13827 0.00005 0.00000 0.00320 0.00320 3.14147 D8 -0.00416 0.00007 0.00000 0.00386 0.00386 -0.00030 D9 0.00245 -0.00001 0.00000 -0.00123 -0.00123 0.00122 D10 -3.13835 -0.00002 0.00000 -0.00172 -0.00172 -3.14007 D11 -3.13970 -0.00001 0.00000 0.00083 0.00083 -3.13887 D12 0.00269 -0.00002 0.00000 0.00034 0.00034 0.00303 D13 0.00306 -0.00005 0.00000 -0.00429 -0.00429 -0.00122 D14 -3.14021 -0.00005 0.00000 -0.00226 -0.00226 3.14072 D15 -3.13932 -0.00004 0.00000 -0.00379 -0.00380 3.14007 D16 0.00059 -0.00004 0.00000 -0.00177 -0.00177 -0.00118 D17 -0.00975 0.00014 0.00000 0.01055 0.01054 0.00080 D18 -3.11819 -0.00005 0.00000 -0.00183 -0.00181 -3.12000 D19 3.13353 0.00014 0.00000 0.00851 0.00851 -3.14115 D20 0.02509 -0.00005 0.00000 -0.00386 -0.00385 0.02124 D21 0.01118 -0.00017 0.00000 -0.01152 -0.01152 -0.00034 D22 -3.12958 -0.00018 0.00000 -0.01217 -0.01218 3.14143 D23 3.11971 0.00001 0.00000 0.00074 0.00075 3.12047 D24 -0.02104 -0.00000 0.00000 0.00008 0.00009 -0.02095 D25 -0.01397 0.00014 0.00000 0.00990 0.00982 -0.00415 D26 -3.08540 -0.00031 0.00000 -0.05627 -0.05626 3.14153 D27 1.60111 -0.00023 0.00000 -0.02815 -0.02809 1.57302 D28 -1.54341 -0.00011 0.00000 -0.02670 -0.02670 -1.57011 D29 -3.12192 -0.00003 0.00000 -0.00261 -0.00269 -3.12461 D30 0.08984 -0.00049 0.00000 -0.06879 -0.06877 0.02107 D31 -1.50683 -0.00040 0.00000 -0.04066 -0.04060 -1.54743 D32 1.63184 -0.00028 0.00000 -0.03922 -0.03921 1.59263 D33 0.52456 0.00038 0.00000 0.01509 0.01499 0.53955 D34 0.05662 -0.00038 0.00000 -0.02326 -0.02339 0.03322 D35 0.55761 0.00012 0.00000 0.00138 0.00136 0.55897 D36 -0.05572 0.00037 0.00000 0.02284 0.02300 -0.03272 D37 -0.52133 -0.00045 0.00000 -0.01700 -0.01681 -0.53814 D38 -0.05661 0.00037 0.00000 0.02312 0.02332 -0.03329 D39 0.05626 -0.00038 0.00000 -0.02323 -0.02332 0.03294 Item Value Threshold Converged? Maximum Force 0.002347 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.101327 0.001800 NO RMS Displacement 0.025445 0.001200 NO Predicted change in Energy=-5.089741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006112 -0.015650 0.003134 2 6 0 -0.004127 -0.011829 1.396107 3 6 0 1.181931 -0.005975 2.126559 4 6 0 2.389159 -0.002444 1.442631 5 6 0 2.421825 -0.006178 0.038931 6 6 0 1.208402 -0.012602 -0.667752 7 1 0 1.217793 -0.015390 -1.751205 8 6 0 3.686697 -0.029399 -0.668793 9 1 0 4.617199 -0.040263 -0.133004 10 1 0 3.717943 -0.032421 -1.741948 11 1 0 3.317495 0.002940 2.001268 12 1 0 1.158126 -0.004511 3.208227 13 17 0 -1.540796 -0.012149 2.256141 14 1 0 -0.940165 -0.020484 -0.542852 15 17 0 4.024998 -2.509813 -0.882450 16 53 0 4.272331 2.749322 -0.973901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392979 0.000000 3 C 2.433202 1.392957 0.000000 4 C 2.794575 2.393757 1.387505 0.000000 5 C 2.428220 2.779785 2.428071 1.404085 0.000000 6 C 1.387494 2.393687 2.794443 2.418265 1.404221 7 H 2.139077 3.376192 3.877941 3.401890 2.157397 8 C 3.753467 4.229220 3.753450 2.478395 1.449590 9 H 4.625380 4.867817 4.111917 2.729142 2.202360 10 H 4.112686 4.868431 4.625733 3.450813 2.202758 11 H 3.878047 3.376331 2.139255 1.083472 2.157099 12 H 3.410014 2.152828 1.081932 2.152389 3.411946 13 Cl 2.726042 1.760968 2.725815 4.013283 4.540751 14 H 1.081933 2.153091 3.410169 3.876450 3.411987 15 Cl 4.822340 5.259809 4.838013 3.790629 3.112442 16 I 5.186978 5.615068 5.172532 4.118032 3.470300 6 7 8 9 10 6 C 0.000000 7 H 1.083498 0.000000 8 C 2.478352 2.695793 0.000000 9 H 3.450597 3.764990 1.073788 0.000000 10 H 2.729852 2.500225 1.073615 1.843210 0.000000 11 H 3.401791 4.300016 2.695659 2.499242 3.764741 12 H 3.876313 4.959803 4.628777 4.809396 5.572942 13 Cl 4.013382 4.865043 5.990177 6.605278 6.606018 14 H 2.152209 2.473242 4.628584 5.572491 4.809984 15 Cl 3.770328 3.854514 2.512479 2.647838 2.640169 16 I 4.136377 4.192617 2.856108 2.933910 2.938595 11 12 13 14 15 11 H 0.000000 12 H 2.473799 0.000000 13 Cl 4.864995 2.861941 0.000000 14 H 4.959916 4.298101 2.862724 0.000000 15 Cl 3.889771 5.588303 6.860550 5.564614 0.000000 16 I 4.160044 5.896784 7.200787 5.918424 5.265742 16 16 I 0.000000 Stoichiometry C7H6Cl2I(1-) Framework group C1[X(C7H6Cl2I)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385945 0.257279 1.216215 2 6 0 2.993883 0.561283 0.000327 3 6 0 2.373699 0.288503 -1.216756 4 6 0 1.117230 -0.300071 -1.210589 5 6 0 0.477140 -0.619056 -0.002289 6 6 0 1.129641 -0.331590 1.207439 7 1 0 0.648060 -0.571899 2.147810 8 6 0 -0.823955 -1.258166 -0.003819 9 1 0 -1.320272 -1.494213 -0.926301 10 1 0 -1.318206 -1.504495 0.916880 11 1 0 0.625722 -0.515684 -2.151780 12 1 0 2.866463 0.532528 -2.148534 13 17 0 4.586829 1.311971 0.001702 14 1 0 2.887292 0.478227 2.149174 15 17 0 -0.127528 -3.672194 -0.007165 16 53 0 -2.606012 0.973778 0.003065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6506781 0.2544297 0.1957964 Basis read from rwf: (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 276 symmetry adapted basis functions of A symmetry. 276 basis functions, 463 primitive gaussians, 290 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1000.8185378202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 16. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.385945 0.257279 1.216215 2 C 2 1.9255 1.100 2.993883 0.561283 0.000327 3 C 3 1.9255 1.100 2.373699 0.288503 -1.216756 4 C 4 1.9255 1.100 1.117230 -0.300071 -1.210589 5 C 5 1.9255 1.100 0.477140 -0.619056 -0.002289 6 C 6 1.9255 1.100 1.129641 -0.331590 1.207439 7 H 7 1.4430 1.100 0.648060 -0.571899 2.147810 8 C 8 1.9255 1.100 -0.823955 -1.258166 -0.003819 9 H 9 1.4430 1.100 -1.320272 -1.494213 -0.926301 10 H 10 1.4430 1.100 -1.318206 -1.504495 0.916880 11 H 11 1.4430 1.100 0.625722 -0.515684 -2.151780 12 H 12 1.4430 1.100 2.866463 0.532528 -2.148534 13 Cl 13 1.9735 1.100 4.586829 1.311971 0.001702 14 H 14 1.4430 1.100 2.887292 0.478227 2.149174 15 Cl 15 1.9735 1.100 -0.127528 -3.672194 -0.007165 16 I 16 2.2500 1.100 -2.606012 0.973778 0.003065 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.75D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240159/Gau-196430.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999977 0.005292 0.000850 -0.004190 Ang= 0.78 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 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 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 8782563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 1.32D-15 for 1236 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 7.07D-13 for 1254 1204. Error on total polarization charges = 0.03229 SCF Done: E(RB3LYP) = -8110.58227159 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0005 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304995 0.000075444 -0.000489900 2 6 -0.000732063 0.000090988 0.000406944 3 6 0.000568205 0.000042181 0.000022350 4 6 -0.000433477 -0.000204182 0.000868259 5 6 0.002411373 0.000498581 -0.001480063 6 6 -0.000926670 -0.000001378 -0.000077422 7 1 0.000092795 -0.000031790 -0.000035324 8 6 -0.002683642 -0.000369322 0.001594148 9 1 -0.000012385 -0.000384378 0.000223531 10 1 -0.000231069 -0.000246171 -0.000195457 11 1 0.000083635 -0.000028844 -0.000025816 12 1 -0.000016408 0.000055311 -0.000009441 13 17 0.000393152 -0.000066268 -0.000236446 14 1 -0.000018303 -0.000007686 0.000051045 15 17 0.000677039 -0.001528248 -0.000272895 16 53 0.000522820 0.002105761 -0.000343513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683642 RMS 0.000785812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001992804 RMS 0.000325316 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01122 0.00544 0.01030 0.01851 0.01981 Eigenvalues --- 0.02084 0.02156 0.02176 0.02205 0.02220 Eigenvalues --- 0.02227 0.02251 0.02255 0.02258 0.02669 Eigenvalues --- 0.08562 0.12121 0.15296 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.18845 0.21999 0.22966 Eigenvalues --- 0.23904 0.24969 0.25000 0.29919 0.31612 Eigenvalues --- 0.32887 0.35626 0.35628 0.35818 0.35818 Eigenvalues --- 0.39099 0.41947 0.42678 0.45915 0.46239 Eigenvalues --- 0.47398 0.48240 Eigenvectors required to have negative eigenvalues: R15 R16 D25 D29 D30 1 0.57647 -0.55727 0.27484 0.27271 -0.27211 D26 R20 R18 R19 R17 1 -0.26998 -0.11377 -0.11205 0.10862 0.09820 RFO step: Lambda0=1.595115795D-07 Lambda=-3.11307850D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01319246 RMS(Int)= 0.00008650 Iteration 2 RMS(Cart)= 0.00009128 RMS(Int)= 0.00003944 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63235 0.00035 0.00000 0.00120 0.00120 2.63355 R2 2.62198 -0.00027 0.00000 -0.00122 -0.00122 2.62076 R3 2.04456 -0.00001 0.00000 -0.00013 -0.00013 2.04443 R4 2.63231 0.00036 0.00000 0.00101 0.00101 2.63332 R5 3.32775 -0.00046 0.00000 -0.00234 -0.00234 3.32541 R6 2.62200 -0.00029 0.00000 -0.00108 -0.00108 2.62092 R7 2.04455 -0.00001 0.00000 -0.00012 -0.00012 2.04443 R8 2.65334 0.00068 0.00000 0.00247 0.00247 2.65580 R9 2.04747 0.00006 0.00000 0.00014 0.00014 2.04760 R10 2.65359 0.00060 0.00000 0.00230 0.00230 2.65589 R11 2.73933 -0.00199 0.00000 -0.01016 -0.01016 2.72917 R12 2.04751 0.00004 0.00000 0.00008 0.00008 2.04759 R13 2.02917 0.00009 0.00000 0.00119 0.00115 2.03032 R14 2.02884 0.00010 0.00000 0.00132 0.00126 2.03009 R15 4.74790 0.00085 0.00000 0.06168 0.06166 4.80955 R16 5.39726 0.00062 0.00000 0.06705 0.06701 5.46427 R17 5.00369 0.00028 0.00000 0.02741 0.02742 5.03111 R18 5.54429 0.00084 0.00000 0.08382 0.08385 5.62814 R19 4.98920 0.00043 0.00000 0.03790 0.03793 5.02712 R20 5.55314 0.00075 0.00000 0.07428 0.07431 5.62745 A1 2.07404 0.00005 0.00000 -0.00011 -0.00011 2.07393 A2 2.10120 -0.00008 0.00000 -0.00039 -0.00039 2.10080 A3 2.10795 0.00003 0.00000 0.00050 0.00050 2.10845 A4 2.12423 0.00003 0.00000 0.00097 0.00097 2.12520 A5 2.07961 -0.00004 0.00000 -0.00066 -0.00066 2.07895 A6 2.07934 0.00001 0.00000 -0.00031 -0.00031 2.07904 A7 2.07415 0.00002 0.00000 -0.00035 -0.00035 2.07380 A8 2.10080 -0.00003 0.00000 0.00012 0.00012 2.10091 A9 2.10824 0.00000 0.00000 0.00023 0.00023 2.10847 A10 2.10949 0.00002 0.00000 -0.00032 -0.00032 2.10918 A11 2.08444 0.00006 0.00000 0.00057 0.00057 2.08501 A12 2.08925 -0.00007 0.00000 -0.00025 -0.00025 2.08900 A13 2.07490 -0.00012 0.00000 0.00032 0.00032 2.07522 A14 2.10416 0.00003 0.00000 -0.00081 -0.00081 2.10335 A15 2.10393 0.00009 0.00000 0.00049 0.00049 2.10443 A16 2.10955 -0.00000 0.00000 -0.00051 -0.00051 2.10904 A17 2.08413 0.00009 0.00000 0.00088 0.00088 2.08501 A18 2.08950 -0.00009 0.00000 -0.00037 -0.00037 2.08913 A19 2.10911 0.00013 0.00000 -0.00173 -0.00177 2.10734 A20 2.11000 0.00009 0.00000 -0.00136 -0.00138 2.10862 A21 1.74652 0.00055 0.00000 0.00604 0.00598 1.75250 A22 1.78799 -0.00036 0.00000 0.00336 0.00332 1.79131 A23 2.06407 -0.00022 0.00000 0.00317 0.00300 2.06707 A24 2.74867 -0.00020 0.00000 -0.00940 -0.00930 2.73937 A25 2.46446 0.00011 0.00000 0.00673 0.00655 2.47101 A26 2.46743 0.00007 0.00000 0.00628 0.00610 2.47354 A27 0.71207 -0.00007 0.00000 -0.00369 -0.00372 0.70835 A28 0.63853 -0.00011 0.00000 -0.00838 -0.00831 0.63022 D1 -0.00077 0.00001 0.00000 0.00092 0.00092 0.00015 D2 3.13931 0.00007 0.00000 0.00447 0.00447 -3.13940 D3 3.14127 -0.00002 0.00000 -0.00095 -0.00095 3.14032 D4 -0.00183 0.00004 0.00000 0.00260 0.00260 0.00077 D5 0.00032 -0.00001 0.00000 -0.00009 -0.00009 0.00023 D6 -3.14145 -0.00002 0.00000 -0.00038 -0.00038 3.14136 D7 3.14147 0.00002 0.00000 0.00178 0.00178 -3.13993 D8 -0.00030 0.00001 0.00000 0.00150 0.00150 0.00120 D9 0.00122 -0.00001 0.00000 -0.00133 -0.00133 -0.00012 D10 -3.14007 0.00000 0.00000 -0.00006 -0.00006 -3.14013 D11 -3.13887 -0.00008 0.00000 -0.00488 -0.00488 3.13944 D12 0.00303 -0.00006 0.00000 -0.00361 -0.00361 -0.00058 D13 -0.00122 0.00003 0.00000 0.00092 0.00092 -0.00030 D14 3.14072 0.00002 0.00000 0.00137 0.00137 -3.14110 D15 3.14007 0.00001 0.00000 -0.00035 -0.00035 3.13971 D16 -0.00118 0.00000 0.00000 0.00009 0.00009 -0.00109 D17 0.00080 -0.00003 0.00000 -0.00013 -0.00013 0.00067 D18 -3.12000 -0.00001 0.00000 -0.00032 -0.00032 -3.12032 D19 -3.14115 -0.00003 0.00000 -0.00058 -0.00058 3.14146 D20 0.02124 -0.00001 0.00000 -0.00077 -0.00077 0.02047 D21 -0.00034 0.00003 0.00000 -0.00029 -0.00029 -0.00063 D22 3.14143 0.00003 0.00000 -0.00001 -0.00001 3.14142 D23 3.12047 0.00001 0.00000 -0.00012 -0.00012 3.12034 D24 -0.02095 0.00001 0.00000 0.00017 0.00017 -0.02078 D25 -0.00415 -0.00012 0.00000 0.00120 0.00118 -0.00297 D26 3.14153 0.00002 0.00000 -0.02178 -0.02177 3.11976 D27 1.57302 -0.00009 0.00000 -0.01356 -0.01354 1.55948 D28 -1.57011 -0.00008 0.00000 -0.01313 -0.01313 -1.58324 D29 -3.12461 -0.00010 0.00000 0.00101 0.00099 -3.12361 D30 0.02107 0.00005 0.00000 -0.02197 -0.02196 -0.00088 D31 -1.54743 -0.00007 0.00000 -0.01375 -0.01374 -1.56117 D32 1.59263 -0.00006 0.00000 -0.01332 -0.01332 1.57930 D33 0.53955 0.00030 0.00000 0.01801 0.01800 0.55755 D34 0.03322 -0.00023 0.00000 -0.02282 -0.02285 0.01038 D35 0.55897 0.00014 0.00000 -0.00051 -0.00046 0.55851 D36 -0.03272 0.00023 0.00000 0.02243 0.02249 -0.01024 D37 -0.53814 -0.00031 0.00000 -0.01910 -0.01907 -0.55721 D38 -0.03329 0.00023 0.00000 0.02282 0.02288 -0.01041 D39 0.03294 -0.00023 0.00000 -0.02267 -0.02267 0.01028 Item Value Threshold Converged? Maximum Force 0.001993 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.064703 0.001800 NO RMS Displacement 0.013240 0.001200 NO Predicted change in Energy=-1.599319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006930 -0.007701 0.002510 2 6 0 -0.004242 -0.010612 1.396121 3 6 0 1.181937 -0.010206 2.127421 4 6 0 2.388754 -0.006945 1.443930 5 6 0 2.421162 -0.004453 0.038916 6 6 0 1.206760 -0.004494 -0.668530 7 1 0 1.216677 -0.002430 -1.752022 8 6 0 3.681710 -0.027524 -0.665525 9 1 0 4.611416 -0.044152 -0.127287 10 1 0 3.711854 -0.045871 -1.739225 11 1 0 3.317412 -0.007067 2.002197 12 1 0 1.157755 -0.013871 3.209010 13 17 0 -1.539956 -0.018054 2.255293 14 1 0 -0.941416 -0.009274 -0.542619 15 17 0 4.048044 -2.537757 -0.870694 16 53 0 4.271762 2.783562 -0.998402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393617 0.000000 3 C 2.434884 1.393492 0.000000 4 C 2.795889 2.393477 1.386931 0.000000 5 C 2.428367 2.779322 2.428491 1.405390 0.000000 6 C 1.386849 2.393606 2.796067 2.420662 1.405436 7 H 2.139071 3.376613 3.879607 3.404100 2.158297 8 C 3.748697 4.223377 3.748295 2.474259 1.444212 9 H 4.620313 4.860678 4.104410 2.722192 2.196909 10 H 4.106635 4.862202 4.620899 3.447402 2.197586 11 H 3.879433 3.376496 2.139145 1.083544 2.158181 12 H 3.411477 2.153327 1.081866 2.151956 3.412592 13 Cl 2.724941 1.759730 2.724907 4.011633 4.539050 14 H 1.081865 2.153372 3.411414 3.877682 3.412497 15 Cl 4.858651 5.286392 4.857137 3.809952 3.145118 16 I 5.205783 5.641397 5.207967 4.159042 3.503394 6 7 8 9 10 6 C 0.000000 7 H 1.083540 0.000000 8 C 2.475059 2.693973 0.000000 9 H 3.447636 3.763743 1.074398 0.000000 10 H 2.724627 2.495588 1.074280 1.845958 0.000000 11 H 3.404062 4.302008 2.692559 2.492092 3.762357 12 H 3.877861 4.961396 4.624128 4.802038 5.568615 13 Cl 4.011655 4.863933 5.983065 6.596722 6.598368 14 H 2.151868 2.473877 4.624795 5.568452 4.804802 15 Cl 3.811979 3.901444 2.545106 2.662350 2.660238 16 I 4.156478 4.202765 2.891569 2.978283 2.977919 11 12 13 14 15 11 H 0.000000 12 H 2.473977 0.000000 13 Cl 4.863970 2.861336 0.000000 14 H 4.961220 4.298984 2.861231 0.000000 15 Cl 3.897656 5.600693 6.880876 5.603175 0.000000 16 I 4.207373 5.935064 7.225763 5.931685 5.327550 16 16 I 0.000000 Stoichiometry C7H6Cl2I(1-) Framework group C1[X(C7H6Cl2I)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385292 0.292733 1.217414 2 6 0 2.997579 0.584250 -0.000080 3 6 0 2.387170 0.288969 -1.217466 4 6 0 1.136853 -0.311226 -1.210266 5 6 0 0.492156 -0.618866 0.000042 6 6 0 1.135077 -0.307485 1.210392 7 1 0 0.649694 -0.538870 2.151095 8 6 0 -0.798142 -1.267618 -0.000692 9 1 0 -1.284573 -1.521714 -0.924354 10 1 0 -1.286232 -1.522992 0.921603 11 1 0 0.652879 -0.545818 -2.150905 12 1 0 2.883619 0.523929 -2.149543 13 17 0 4.585419 1.342810 0.000004 14 1 0 2.880362 0.530796 2.149435 15 17 0 -0.084591 -3.710650 0.001234 16 53 0 -2.630674 0.969120 -0.000272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6402078 0.2522918 0.1936036 Basis read from rwf: (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 276 symmetry adapted basis functions of A symmetry. 276 basis functions, 463 primitive gaussians, 290 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 995.9906313102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 16. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.385292 0.292733 1.217414 2 C 2 1.9255 1.100 2.997579 0.584250 -0.000080 3 C 3 1.9255 1.100 2.387170 0.288969 -1.217466 4 C 4 1.9255 1.100 1.136853 -0.311226 -1.210266 5 C 5 1.9255 1.100 0.492156 -0.618866 0.000042 6 C 6 1.9255 1.100 1.135077 -0.307485 1.210392 7 H 7 1.4430 1.100 0.649694 -0.538870 2.151095 8 C 8 1.9255 1.100 -0.798142 -1.267618 -0.000692 9 H 9 1.4430 1.100 -1.284573 -1.521714 -0.924354 10 H 10 1.4430 1.100 -1.286232 -1.522992 0.921603 11 H 11 1.4430 1.100 0.652879 -0.545818 -2.150905 12 H 12 1.4430 1.100 2.883619 0.523929 -2.149543 13 Cl 13 1.9735 1.100 4.585419 1.342810 0.000004 14 H 14 1.4430 1.100 2.880362 0.530796 2.149435 15 Cl 15 1.9735 1.100 -0.084591 -3.710650 0.001234 16 I 16 2.2500 1.100 -2.630674 0.969120 -0.000272 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.76D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240159/Gau-196430.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.002030 0.000341 -0.003589 Ang= 0.47 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 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 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 8875200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1214 783. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-11 for 1348 1213. Error on total polarization charges = 0.03243 SCF Done: E(RB3LYP) = -8110.58246924 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0005 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280775 -0.000004989 -0.000260939 2 6 -0.000666599 -0.000075060 0.000310150 3 6 0.000450808 -0.000015591 -0.000104197 4 6 -0.000487939 0.000020223 0.000558917 5 6 0.001344306 0.000529368 -0.000736911 6 6 -0.000649564 0.000004492 0.000100622 7 1 0.000097541 -0.000020236 0.000019568 8 6 -0.001584672 -0.000663604 0.000927822 9 1 0.000078927 0.000270031 -0.000222186 10 1 0.000166415 0.000340185 -0.000004610 11 1 0.000025832 -0.000010438 -0.000084276 12 1 -0.000058308 0.000031656 0.000005420 13 17 0.000351465 0.000065777 -0.000195232 14 1 -0.000036357 0.000027335 0.000046333 15 17 0.000410149 -0.000701230 -0.000212569 16 53 0.000277222 0.000202083 -0.000147912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584672 RMS 0.000448207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728582 RMS 0.000167498 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01142 0.00558 0.00818 0.01852 0.01980 Eigenvalues --- 0.02084 0.02156 0.02176 0.02206 0.02220 Eigenvalues --- 0.02228 0.02251 0.02255 0.02265 0.02669 Eigenvalues --- 0.08551 0.12083 0.15293 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.18820 0.21999 0.22965 Eigenvalues --- 0.23901 0.24967 0.25000 0.29906 0.31612 Eigenvalues --- 0.32884 0.35626 0.35628 0.35818 0.35818 Eigenvalues --- 0.39041 0.41937 0.42678 0.45915 0.46221 Eigenvalues --- 0.47397 0.48232 Eigenvectors required to have negative eigenvalues: R15 R16 D25 D30 D29 1 0.57202 -0.56245 0.27304 -0.27248 0.27150 D26 R20 R18 R19 R17 1 -0.27094 -0.11845 -0.11521 0.10675 0.09415 RFO step: Lambda0=9.797985320D-08 Lambda=-4.70205931D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00445902 RMS(Int)= 0.00001485 Iteration 2 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000969 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63355 0.00011 0.00000 0.00046 0.00046 2.63401 R2 2.62076 -0.00017 0.00000 -0.00067 -0.00067 2.62009 R3 2.04443 0.00001 0.00000 -0.00000 -0.00000 2.04443 R4 2.63332 0.00018 0.00000 0.00059 0.00059 2.63391 R5 3.32541 -0.00040 0.00000 -0.00207 -0.00207 3.32333 R6 2.62092 -0.00021 0.00000 -0.00073 -0.00073 2.62019 R7 2.04443 0.00001 0.00000 -0.00001 -0.00001 2.04442 R8 2.65580 0.00038 0.00000 0.00150 0.00150 2.65730 R9 2.04760 -0.00002 0.00000 -0.00009 -0.00009 2.04752 R10 2.65589 0.00035 0.00000 0.00137 0.00137 2.65726 R11 2.72917 -0.00073 0.00000 -0.00414 -0.00414 2.72502 R12 2.04759 -0.00002 0.00000 -0.00008 -0.00008 2.04752 R13 2.03032 0.00010 0.00000 0.00042 0.00041 2.03073 R14 2.03009 0.00008 0.00000 0.00054 0.00053 2.03062 R15 4.80955 0.00038 0.00000 0.02684 0.02684 4.83639 R16 5.46427 0.00013 0.00000 0.02384 0.02384 5.48811 R17 5.03111 0.00014 0.00000 0.01848 0.01848 5.04960 R18 5.62814 0.00004 0.00000 0.02105 0.02105 5.64919 R19 5.02712 0.00018 0.00000 0.02196 0.02197 5.04909 R20 5.62745 0.00005 0.00000 0.01818 0.01818 5.64563 A1 2.07393 0.00006 0.00000 0.00017 0.00017 2.07411 A2 2.10080 -0.00009 0.00000 -0.00063 -0.00063 2.10017 A3 2.10845 0.00003 0.00000 0.00046 0.00046 2.10891 A4 2.12520 -0.00008 0.00000 -0.00028 -0.00028 2.12492 A5 2.07895 0.00004 0.00000 0.00013 0.00013 2.07908 A6 2.07904 0.00004 0.00000 0.00016 0.00016 2.07919 A7 2.07380 0.00007 0.00000 0.00023 0.00023 2.07403 A8 2.10091 -0.00010 0.00000 -0.00061 -0.00061 2.10031 A9 2.10847 0.00002 0.00000 0.00038 0.00038 2.10885 A10 2.10918 0.00010 0.00000 0.00049 0.00049 2.10967 A11 2.08501 0.00004 0.00000 0.00049 0.00049 2.08549 A12 2.08900 -0.00014 0.00000 -0.00098 -0.00098 2.08802 A13 2.07522 -0.00027 0.00000 -0.00118 -0.00118 2.07404 A14 2.10335 0.00022 0.00000 0.00091 0.00091 2.10426 A15 2.10443 0.00005 0.00000 0.00025 0.00025 2.10468 A16 2.10904 0.00012 0.00000 0.00057 0.00057 2.10962 A17 2.08501 0.00004 0.00000 0.00057 0.00057 2.08559 A18 2.08913 -0.00016 0.00000 -0.00115 -0.00115 2.08798 A19 2.10734 0.00024 0.00000 0.00094 0.00095 2.10830 A20 2.10862 0.00013 0.00000 0.00019 0.00020 2.10882 A21 1.75250 0.00046 0.00000 0.00567 0.00565 1.75816 A22 1.79131 -0.00026 0.00000 0.00138 0.00137 1.79268 A23 2.06707 -0.00037 0.00000 -0.00111 -0.00113 2.06594 A24 2.73937 -0.00019 0.00000 -0.00705 -0.00702 2.73235 A25 2.47101 0.00007 0.00000 0.00292 0.00287 2.47388 A26 2.47354 0.00005 0.00000 0.00262 0.00256 2.47610 A27 0.70835 -0.00007 0.00000 -0.00304 -0.00304 0.70531 A28 0.63022 -0.00005 0.00000 -0.00233 -0.00233 0.62789 D1 0.00015 0.00001 0.00000 0.00049 0.00049 0.00064 D2 -3.13940 -0.00003 0.00000 -0.00141 -0.00141 -3.14082 D3 3.14032 0.00001 0.00000 0.00080 0.00080 3.14112 D4 0.00077 -0.00002 0.00000 -0.00110 -0.00110 -0.00034 D5 0.00023 -0.00000 0.00000 0.00029 0.00029 0.00053 D6 3.14136 -0.00001 0.00000 -0.00067 -0.00067 3.14069 D7 -3.13993 -0.00001 0.00000 -0.00002 -0.00002 -3.13995 D8 0.00120 -0.00002 0.00000 -0.00098 -0.00098 0.00022 D9 -0.00012 -0.00001 0.00000 -0.00059 -0.00059 -0.00071 D10 -3.14013 -0.00002 0.00000 -0.00112 -0.00112 -3.14125 D11 3.13944 0.00003 0.00000 0.00131 0.00131 3.14075 D12 -0.00058 0.00002 0.00000 0.00079 0.00079 0.00020 D13 -0.00030 0.00000 0.00000 -0.00010 -0.00010 -0.00039 D14 -3.14110 0.00001 0.00000 0.00057 0.00057 -3.14053 D15 3.13971 0.00001 0.00000 0.00043 0.00043 3.14015 D16 -0.00109 0.00002 0.00000 0.00110 0.00110 0.00001 D17 0.00067 0.00000 0.00000 0.00085 0.00085 0.00152 D18 -3.12032 0.00003 0.00000 0.00199 0.00199 -3.11834 D19 3.14146 -0.00000 0.00000 0.00019 0.00019 -3.14154 D20 0.02047 0.00002 0.00000 0.00132 0.00132 0.02179 D21 -0.00063 -0.00000 0.00000 -0.00095 -0.00095 -0.00159 D22 3.14142 0.00001 0.00000 0.00001 0.00001 3.14144 D23 3.12034 -0.00003 0.00000 -0.00208 -0.00208 3.11827 D24 -0.02078 -0.00001 0.00000 -0.00111 -0.00111 -0.02190 D25 -0.00297 -0.00017 0.00000 -0.00115 -0.00115 -0.00412 D26 3.11976 0.00017 0.00000 0.00030 0.00029 3.12005 D27 1.55948 -0.00000 0.00000 -0.00141 -0.00141 1.55807 D28 -1.58324 -0.00001 0.00000 -0.00139 -0.00139 -1.58463 D29 -3.12361 -0.00015 0.00000 0.00002 0.00002 -3.12359 D30 -0.00088 0.00020 0.00000 0.00146 0.00146 0.00058 D31 -1.56117 0.00002 0.00000 -0.00024 -0.00024 -1.56141 D32 1.57930 0.00002 0.00000 -0.00022 -0.00022 1.57908 D33 0.55755 0.00027 0.00000 0.01283 0.01284 0.57039 D34 0.01038 -0.00010 0.00000 -0.01316 -0.01316 -0.00278 D35 0.55851 0.00018 0.00000 0.00023 0.00023 0.55874 D36 -0.01024 0.00010 0.00000 0.01297 0.01298 0.00275 D37 -0.55721 -0.00028 0.00000 -0.01317 -0.01318 -0.57039 D38 -0.01041 0.00010 0.00000 0.01320 0.01321 0.00279 D39 0.01028 -0.00010 0.00000 -0.01303 -0.01303 -0.00275 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.024030 0.001800 NO RMS Displacement 0.004462 0.001200 NO Predicted change in Energy=-2.355864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007807 -0.007348 0.002894 2 6 0 -0.005479 -0.011366 1.396745 3 6 0 1.180980 -0.010521 2.128184 4 6 0 2.387597 -0.006403 1.445133 5 6 0 2.421002 -0.003599 0.039349 6 6 0 1.205628 -0.003169 -0.667868 7 1 0 1.216258 -0.000873 -1.751313 8 6 0 3.679452 -0.028192 -0.664301 9 1 0 4.609970 -0.045213 -0.127045 10 1 0 3.709560 -0.046023 -1.738290 11 1 0 3.316374 -0.006714 2.003114 12 1 0 1.156165 -0.014021 3.209756 13 17 0 -1.540353 -0.017873 2.255179 14 1 0 -0.942496 -0.008543 -0.541885 15 17 0 4.058467 -2.550473 -0.875244 16 53 0 4.277378 2.793483 -1.003317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393858 0.000000 3 C 2.435175 1.393803 0.000000 4 C 2.796071 2.393571 1.386543 0.000000 5 C 2.429086 2.780359 2.429184 1.406184 0.000000 6 C 1.386493 2.393632 2.796170 2.421123 1.406161 7 H 2.139070 3.376836 3.879669 3.404311 2.158213 8 C 3.747194 4.222193 3.747085 2.473677 1.442020 9 H 4.619760 4.860602 4.104294 2.722534 2.195677 10 H 4.105124 4.861190 4.620022 3.447222 2.195946 11 H 3.879569 3.376746 2.139057 1.083498 2.158258 12 H 3.411574 2.153238 1.081863 2.151831 3.413415 13 Cl 2.724260 1.758633 2.724304 4.010623 4.538992 14 H 1.081864 2.153206 3.411513 3.877856 3.413353 15 Cl 4.875777 5.303269 4.873589 3.827303 3.162964 16 I 5.217272 5.654232 5.220768 4.171995 3.515245 6 7 8 9 10 6 C 0.000000 7 H 1.083499 0.000000 8 C 2.473953 2.692520 0.000000 9 H 3.447289 3.762645 1.074615 0.000000 10 H 2.723475 2.493745 1.074559 1.845765 0.000000 11 H 3.404322 4.301888 2.692098 2.492479 3.762213 12 H 3.877954 4.961450 4.623364 4.802497 5.568124 13 Cl 4.010590 4.863247 5.980789 6.595621 6.596225 14 H 2.151822 2.474468 4.623611 5.568062 4.803584 15 Cl 3.830202 3.917411 2.559307 2.672131 2.671864 16 I 4.167666 4.211696 2.904185 2.989425 2.987539 11 12 13 14 15 11 H 0.000000 12 H 2.474376 0.000000 13 Cl 4.863276 2.860497 0.000000 14 H 4.961350 4.298746 2.860260 0.000000 15 Cl 3.912334 5.616420 6.896405 5.619802 0.000000 16 I 4.219391 5.947607 7.236540 5.942336 5.349970 16 16 I 0.000000 Stoichiometry C7H6Cl2I(1-) Framework group C1[X(C7H6Cl2I)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389592 0.298010 1.217461 2 6 0 3.002525 0.589104 -0.000085 3 6 0 2.392606 0.292311 -1.217706 4 6 0 1.143353 -0.309203 -1.210747 5 6 0 0.497654 -0.617552 -0.000232 6 6 0 1.140365 -0.303444 1.210367 7 1 0 0.654527 -0.535201 2.150697 8 6 0 -0.788808 -1.269041 -0.000565 9 1 0 -1.275445 -1.525439 -0.923735 10 1 0 -1.276990 -1.524333 0.922029 11 1 0 0.659904 -0.545508 -2.151176 12 1 0 2.889279 0.528001 -2.149474 13 17 0 4.587598 1.350902 0.000175 14 1 0 2.884145 0.538016 2.149257 15 17 0 -0.078068 -3.727677 0.001857 16 53 0 -2.638890 0.969595 -0.000436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6358186 0.2513812 0.1926687 Basis read from rwf: (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 276 symmetry adapted basis functions of A symmetry. 276 basis functions, 463 primitive gaussians, 290 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 994.0253861728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 16. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.389592 0.298010 1.217461 2 C 2 1.9255 1.100 3.002525 0.589104 -0.000085 3 C 3 1.9255 1.100 2.392606 0.292311 -1.217706 4 C 4 1.9255 1.100 1.143353 -0.309203 -1.210747 5 C 5 1.9255 1.100 0.497654 -0.617552 -0.000232 6 C 6 1.9255 1.100 1.140365 -0.303444 1.210367 7 H 7 1.4430 1.100 0.654527 -0.535201 2.150697 8 C 8 1.9255 1.100 -0.788808 -1.269041 -0.000565 9 H 9 1.4430 1.100 -1.275445 -1.525439 -0.923735 10 H 10 1.4430 1.100 -1.276990 -1.524333 0.922029 11 H 11 1.4430 1.100 0.659904 -0.545508 -2.151176 12 H 12 1.4430 1.100 2.889279 0.528001 -2.149474 13 Cl 13 1.9735 1.100 4.587598 1.350902 0.000175 14 H 14 1.4430 1.100 2.884145 0.538016 2.149257 15 Cl 15 1.9735 1.100 -0.078068 -3.727677 0.001857 16 I 16 2.2500 1.100 -2.638890 0.969595 -0.000436 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.76D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240159/Gau-196430.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000113 0.000027 -0.000727 Ang= 0.08 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 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 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 8854572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 549 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 909 458. Error on total polarization charges = 0.03249 SCF Done: E(RB3LYP) = -8110.58250221 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0005 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159453 0.000016334 -0.000145331 2 6 -0.000335109 0.000070619 0.000161202 3 6 0.000248362 0.000016966 -0.000070660 4 6 -0.000173248 -0.000057343 0.000203335 5 6 0.000452789 0.000318748 -0.000213356 6 6 -0.000247763 -0.000101516 0.000014209 7 1 0.000018733 -0.000001432 -0.000013907 8 6 -0.000956523 -0.000284060 0.000539677 9 1 0.000016714 0.000230583 -0.000209620 10 1 0.000156680 0.000232151 0.000078691 11 1 0.000025211 -0.000000000 -0.000012014 12 1 -0.000011626 0.000008336 0.000003777 13 17 0.000189917 0.000015441 -0.000100737 14 1 -0.000004940 0.000016922 0.000001485 15 17 0.000273363 -0.000220161 -0.000154121 16 53 0.000187986 -0.000261588 -0.000082632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956523 RMS 0.000229605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361753 RMS 0.000090492 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01155 0.00563 0.00691 0.01847 0.01979 Eigenvalues --- 0.02088 0.02141 0.02162 0.02177 0.02211 Eigenvalues --- 0.02220 0.02231 0.02252 0.02258 0.02688 Eigenvalues --- 0.08538 0.11962 0.15290 0.15978 0.16000 Eigenvalues --- 0.16000 0.16000 0.18735 0.21999 0.22964 Eigenvalues --- 0.23891 0.24965 0.25000 0.29877 0.31608 Eigenvalues --- 0.32876 0.35625 0.35628 0.35818 0.35818 Eigenvalues --- 0.38955 0.41932 0.42678 0.45915 0.46195 Eigenvalues --- 0.47397 0.48214 Eigenvectors required to have negative eigenvalues: R15 R16 D29 D25 D26 1 0.58141 -0.55714 0.26902 0.26772 -0.25914 D30 R20 R18 R19 R17 1 -0.25784 -0.12724 -0.12287 0.12232 0.10751 RFO step: Lambda0=3.218464779D-07 Lambda=-1.49893312D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00301608 RMS(Int)= 0.00001052 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63401 0.00009 0.00000 0.00038 0.00038 2.63439 R2 2.62009 -0.00014 0.00000 -0.00054 -0.00054 2.61955 R3 2.04443 0.00000 0.00000 0.00001 0.00001 2.04443 R4 2.63391 0.00011 0.00000 0.00046 0.00047 2.63437 R5 3.32333 -0.00022 0.00000 -0.00141 -0.00141 3.32192 R6 2.62019 -0.00015 0.00000 -0.00061 -0.00061 2.61958 R7 2.04442 0.00000 0.00000 0.00001 0.00001 2.04443 R8 2.65730 0.00010 0.00000 0.00060 0.00060 2.65791 R9 2.04752 0.00002 0.00000 0.00005 0.00005 2.04757 R10 2.65726 0.00012 0.00000 0.00066 0.00066 2.65792 R11 2.72502 -0.00036 0.00000 -0.00232 -0.00232 2.72270 R12 2.04752 0.00001 0.00000 0.00005 0.00005 2.04757 R13 2.03073 0.00007 0.00000 0.00002 0.00002 2.03075 R14 2.03062 0.00004 0.00000 0.00004 0.00004 2.03066 R15 4.83639 0.00016 0.00000 0.00774 0.00774 4.84413 R16 5.48811 -0.00004 0.00000 0.01486 0.01486 5.50297 R17 5.04960 0.00002 0.00000 0.00962 0.00962 5.05922 R18 5.64919 -0.00012 0.00000 0.00434 0.00435 5.65354 R19 5.04909 0.00002 0.00000 0.01029 0.01029 5.05938 R20 5.64563 -0.00009 0.00000 0.00423 0.00424 5.64987 A1 2.07411 0.00001 0.00000 0.00010 0.00010 2.07420 A2 2.10017 -0.00001 0.00000 -0.00017 -0.00017 2.10000 A3 2.10891 -0.00000 0.00000 0.00007 0.00007 2.10898 A4 2.12492 -0.00003 0.00000 -0.00016 -0.00016 2.12476 A5 2.07908 0.00002 0.00000 0.00012 0.00012 2.07920 A6 2.07919 0.00001 0.00000 0.00004 0.00004 2.07923 A7 2.07403 0.00003 0.00000 0.00018 0.00018 2.07421 A8 2.10031 -0.00003 0.00000 -0.00027 -0.00027 2.10004 A9 2.10885 -0.00000 0.00000 0.00009 0.00009 2.10894 A10 2.10967 -0.00000 0.00000 -0.00000 -0.00000 2.10967 A11 2.08549 0.00003 0.00000 0.00033 0.00033 2.08582 A12 2.08802 -0.00002 0.00000 -0.00033 -0.00033 2.08770 A13 2.07404 -0.00001 0.00000 -0.00017 -0.00017 2.07386 A14 2.10426 0.00003 0.00000 0.00027 0.00027 2.10453 A15 2.10468 -0.00002 0.00000 -0.00012 -0.00012 2.10456 A16 2.10962 0.00000 0.00000 0.00006 0.00006 2.10967 A17 2.08559 0.00002 0.00000 0.00027 0.00027 2.08586 A18 2.08798 -0.00002 0.00000 -0.00033 -0.00033 2.08765 A19 2.10830 0.00015 0.00000 0.00101 0.00100 2.10930 A20 2.10882 0.00011 0.00000 0.00059 0.00058 2.10940 A21 1.75816 0.00027 0.00000 0.00513 0.00512 1.76328 A22 1.79268 -0.00012 0.00000 0.00114 0.00114 1.79382 A23 2.06594 -0.00026 0.00000 -0.00145 -0.00148 2.06447 A24 2.73235 -0.00015 0.00000 -0.00627 -0.00626 2.72609 A25 2.47388 0.00004 0.00000 0.00139 0.00137 2.47525 A26 2.47610 0.00002 0.00000 0.00109 0.00107 2.47716 A27 0.70531 -0.00004 0.00000 -0.00176 -0.00176 0.70355 A28 0.62789 -0.00002 0.00000 -0.00076 -0.00077 0.62712 D1 0.00064 -0.00001 0.00000 -0.00076 -0.00076 -0.00012 D2 -3.14082 0.00001 0.00000 0.00062 0.00062 -3.14019 D3 3.14112 -0.00001 0.00000 -0.00069 -0.00069 3.14043 D4 -0.00034 0.00001 0.00000 0.00069 0.00069 0.00036 D5 0.00053 -0.00001 0.00000 -0.00059 -0.00059 -0.00007 D6 3.14069 0.00001 0.00000 0.00050 0.00050 3.14119 D7 -3.13995 -0.00001 0.00000 -0.00066 -0.00066 -3.14061 D8 0.00022 0.00001 0.00000 0.00043 0.00043 0.00065 D9 -0.00071 0.00001 0.00000 0.00083 0.00083 0.00012 D10 -3.14125 0.00001 0.00000 0.00077 0.00077 -3.14049 D11 3.14075 -0.00001 0.00000 -0.00056 -0.00056 3.14020 D12 0.00020 -0.00001 0.00000 -0.00062 -0.00062 -0.00041 D13 -0.00039 0.00001 0.00000 0.00045 0.00045 0.00006 D14 -3.14053 -0.00001 0.00000 -0.00056 -0.00056 -3.14109 D15 3.14015 0.00001 0.00000 0.00052 0.00052 3.14066 D16 0.00001 -0.00001 0.00000 -0.00050 -0.00050 -0.00049 D17 0.00152 -0.00003 0.00000 -0.00175 -0.00175 -0.00023 D18 -3.11834 -0.00002 0.00000 -0.00077 -0.00077 -3.11911 D19 -3.14154 -0.00001 0.00000 -0.00073 -0.00073 3.14091 D20 0.02179 0.00000 0.00000 0.00025 0.00025 0.02204 D21 -0.00159 0.00003 0.00000 0.00182 0.00182 0.00024 D22 3.14144 0.00001 0.00000 0.00073 0.00073 -3.14102 D23 3.11827 0.00002 0.00000 0.00084 0.00084 3.11911 D24 -0.02190 0.00000 0.00000 -0.00025 -0.00025 -0.02215 D25 -0.00412 -0.00009 0.00000 -0.00458 -0.00458 -0.00869 D26 3.12005 0.00010 0.00000 0.00530 0.00530 3.12535 D27 1.55807 0.00000 0.00000 0.00020 0.00020 1.55826 D28 -1.58463 0.00001 0.00000 0.00028 0.00028 -1.58435 D29 -3.12359 -0.00008 0.00000 -0.00357 -0.00357 -3.12716 D30 0.00058 0.00011 0.00000 0.00630 0.00630 0.00688 D31 -1.56141 0.00002 0.00000 0.00120 0.00120 -1.56021 D32 1.57908 0.00002 0.00000 0.00128 0.00128 1.58036 D33 0.57039 0.00020 0.00000 0.01112 0.01113 0.58152 D34 -0.00278 -0.00008 0.00000 -0.01026 -0.01026 -0.01304 D35 0.55874 0.00013 0.00000 -0.00023 -0.00024 0.55851 D36 0.00275 0.00008 0.00000 0.01013 0.01013 0.01288 D37 -0.57039 -0.00021 0.00000 -0.01121 -0.01122 -0.58160 D38 0.00279 0.00008 0.00000 0.01029 0.01029 0.01308 D39 -0.00275 -0.00008 0.00000 -0.01015 -0.01015 -0.01291 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.015561 0.001800 NO RMS Displacement 0.003017 0.001200 NO Predicted change in Energy=-7.344170D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008581 -0.007442 0.003169 2 6 0 -0.006413 -0.009788 1.397226 3 6 0 1.180291 -0.009935 2.128738 4 6 0 2.386722 -0.007537 1.446003 5 6 0 2.420320 -0.004921 0.039903 6 6 0 1.204617 -0.005062 -0.667438 7 1 0 1.215561 -0.003605 -1.750907 8 6 0 3.677582 -0.030326 -0.663321 9 1 0 4.608788 -0.043633 -0.127132 10 1 0 3.708213 -0.043418 -1.737382 11 1 0 3.315631 -0.008100 2.003819 12 1 0 1.155231 -0.012812 3.210311 13 17 0 -1.540631 -0.014965 2.255313 14 1 0 -0.943304 -0.008462 -0.541558 15 17 0 4.066702 -2.554645 -0.881109 16 53 0 4.281969 2.797803 -1.004540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394061 0.000000 3 C 2.435460 1.394050 0.000000 4 C 2.796292 2.393633 1.386221 0.000000 5 C 2.429180 2.780537 2.429183 1.406504 0.000000 6 C 1.386206 2.393628 2.796286 2.421573 1.406509 7 H 2.139000 3.376981 3.879811 3.404684 2.158344 8 C 3.746002 4.221149 3.745994 2.473072 1.440790 9 H 4.619349 4.860544 4.104227 2.722799 2.195174 10 H 4.104310 4.860591 4.619350 3.446965 2.195197 11 H 3.879817 3.376971 2.138992 1.083527 2.158369 12 H 3.411780 2.153300 1.081867 2.151599 3.413502 13 Cl 2.723855 1.757887 2.723869 4.009881 4.538422 14 H 1.081867 2.153289 3.411765 3.878077 3.413514 15 Cl 4.886524 5.315766 4.885294 3.837387 3.171739 16 I 5.224336 5.660500 5.226971 4.179360 3.523047 6 7 8 9 10 6 C 0.000000 7 H 1.083525 0.000000 8 C 2.473098 2.691674 0.000000 9 H 3.446999 3.761946 1.074625 0.000000 10 H 2.722911 2.493007 1.074578 1.844977 0.000000 11 H 3.404703 4.302126 2.691679 2.492884 3.761908 12 H 3.878071 4.961593 4.622508 4.802762 5.567613 13 Cl 4.009858 4.862769 5.978997 6.594863 6.594906 14 H 2.151609 2.474520 4.622542 5.567649 4.802898 15 Cl 3.838953 3.923437 2.563402 2.677222 2.677308 16 I 4.176096 4.219930 2.912049 2.991724 2.989781 11 12 13 14 15 11 H 0.000000 12 H 2.474464 0.000000 13 Cl 4.862775 2.860018 0.000000 14 H 4.961600 4.298882 2.859952 0.000000 15 Cl 3.920690 5.628258 6.908639 5.630142 0.000000 16 I 4.225769 5.953235 7.241614 5.949198 5.358196 16 16 I 0.000000 Stoichiometry C7H6Cl2I(1-) Framework group C1[X(C7H6Cl2I)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393613 0.297180 1.217603 2 6 0 3.005841 0.590396 -0.000021 3 6 0 2.395900 0.293356 -1.217852 4 6 0 1.147579 -0.309354 -1.211133 5 6 0 0.501861 -0.618517 -0.000464 6 6 0 1.145321 -0.305549 1.210436 7 1 0 0.659740 -0.538581 2.150614 8 6 0 -0.783240 -1.269971 -0.000662 9 1 0 -1.272736 -1.522963 -0.923271 10 1 0 -1.273791 -1.521597 0.921705 11 1 0 0.663834 -0.545410 -2.151505 12 1 0 2.892348 0.530088 -2.149482 13 17 0 4.589797 1.352792 0.000292 14 1 0 2.888369 0.536808 2.149394 15 17 0 -0.082978 -3.735869 0.001411 16 53 0 -2.641791 0.971863 -0.000261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6334677 0.2509354 0.1921941 Basis read from rwf: (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 276 symmetry adapted basis functions of A symmetry. 276 basis functions, 463 primitive gaussians, 290 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 993.0160066106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 16. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.393613 0.297180 1.217603 2 C 2 1.9255 1.100 3.005841 0.590396 -0.000021 3 C 3 1.9255 1.100 2.395900 0.293356 -1.217852 4 C 4 1.9255 1.100 1.147579 -0.309354 -1.211133 5 C 5 1.9255 1.100 0.501861 -0.618517 -0.000464 6 C 6 1.9255 1.100 1.145321 -0.305549 1.210436 7 H 7 1.4430 1.100 0.659740 -0.538581 2.150614 8 C 8 1.9255 1.100 -0.783240 -1.269971 -0.000662 9 H 9 1.4430 1.100 -1.272736 -1.522963 -0.923271 10 H 10 1.4430 1.100 -1.273791 -1.521597 0.921705 11 H 11 1.4430 1.100 0.663834 -0.545410 -2.151505 12 H 12 1.4430 1.100 2.892348 0.530088 -2.149482 13 Cl 13 1.9735 1.100 4.589797 1.352792 0.000292 14 H 14 1.4430 1.100 2.888369 0.536808 2.149394 15 Cl 15 1.9735 1.100 -0.082978 -3.735869 0.001411 16 I 16 2.2500 1.100 -2.641791 0.971863 -0.000261 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.76D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240159/Gau-196430.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000107 -0.000017 0.000124 Ang= -0.02 deg. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 8823675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 677 33. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 818 112. Error on total polarization charges = 0.03254 SCF Done: E(RB3LYP) = -8110.58251201 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0005 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019175 0.000024252 -0.000014886 2 6 -0.000078651 -0.000040585 0.000044634 3 6 0.000024764 0.000028279 -0.000007533 4 6 0.000014036 0.000031912 0.000020384 5 6 0.000059290 0.000032413 -0.000028681 6 6 -0.000011336 0.000014844 -0.000026193 7 1 0.000000220 -0.000015472 0.000006778 8 6 -0.000478759 -0.000129083 0.000267122 9 1 -0.000000866 0.000075521 -0.000109959 10 1 0.000084480 0.000053700 0.000043136 11 1 -0.000004307 -0.000013407 -0.000005974 12 1 -0.000007674 0.000008713 0.000000569 13 17 0.000049341 0.000044855 -0.000026080 14 1 -0.000002280 0.000012847 0.000003456 15 17 0.000185611 0.000143662 -0.000105812 16 53 0.000146955 -0.000272452 -0.000060961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478759 RMS 0.000105990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150562 RMS 0.000047843 Search for a saddle point. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01145 0.00546 0.00562 0.01675 0.01882 Eigenvalues --- 0.01981 0.02089 0.02157 0.02177 0.02213 Eigenvalues --- 0.02221 0.02233 0.02252 0.02258 0.02719 Eigenvalues --- 0.08524 0.11679 0.15288 0.15972 0.16000 Eigenvalues --- 0.16000 0.16000 0.18599 0.21999 0.22963 Eigenvalues --- 0.23885 0.24963 0.25000 0.29834 0.31604 Eigenvalues --- 0.32847 0.35625 0.35628 0.35818 0.35818 Eigenvalues --- 0.38835 0.41925 0.42678 0.45915 0.46163 Eigenvalues --- 0.47397 0.48194 Eigenvectors required to have negative eigenvalues: R15 R16 D29 D25 D26 1 0.57776 -0.56538 0.26557 0.26053 -0.24852 D30 R20 R18 R19 R17 1 -0.24348 -0.14657 -0.14479 0.12688 0.11414 RFO step: Lambda0=3.270339213D-08 Lambda=-8.51234030D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00324305 RMS(Int)= 0.00001377 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63439 0.00002 0.00000 0.00018 0.00018 2.63457 R2 2.61955 -0.00000 0.00000 -0.00016 -0.00016 2.61939 R3 2.04443 0.00000 0.00000 0.00000 0.00000 2.04444 R4 2.63437 0.00001 0.00000 0.00020 0.00020 2.63458 R5 3.32192 -0.00006 0.00000 -0.00078 -0.00078 3.32115 R6 2.61958 -0.00000 0.00000 -0.00018 -0.00018 2.61939 R7 2.04443 0.00000 0.00000 0.00001 0.00001 2.04444 R8 2.65791 0.00001 0.00000 0.00026 0.00026 2.65817 R9 2.04757 -0.00001 0.00000 -0.00002 -0.00002 2.04755 R10 2.65792 0.00001 0.00000 0.00027 0.00027 2.65819 R11 2.72270 -0.00007 0.00000 -0.00102 -0.00102 2.72168 R12 2.04757 -0.00001 0.00000 -0.00002 -0.00002 2.04755 R13 2.03075 0.00008 0.00000 -0.00012 -0.00013 2.03062 R14 2.03066 0.00007 0.00000 -0.00011 -0.00012 2.03054 R15 4.84413 -0.00000 0.00000 0.00241 0.00241 4.84654 R16 5.50297 -0.00006 0.00000 0.00626 0.00626 5.50923 R17 5.05922 -0.00008 0.00000 0.00310 0.00309 5.06231 R18 5.65354 -0.00012 0.00000 -0.00290 -0.00290 5.65064 R19 5.05938 -0.00008 0.00000 0.00277 0.00277 5.06215 R20 5.64987 -0.00008 0.00000 -0.00184 -0.00184 5.64802 A1 2.07420 0.00001 0.00000 0.00010 0.00010 2.07431 A2 2.10000 -0.00001 0.00000 -0.00016 -0.00016 2.09984 A3 2.10898 0.00000 0.00000 0.00006 0.00006 2.10904 A4 2.12476 -0.00001 0.00000 -0.00013 -0.00013 2.12462 A5 2.07920 0.00001 0.00000 0.00009 0.00009 2.07929 A6 2.07923 0.00000 0.00000 0.00004 0.00004 2.07927 A7 2.07421 0.00001 0.00000 0.00011 0.00011 2.07432 A8 2.10004 -0.00001 0.00000 -0.00022 -0.00022 2.09982 A9 2.10894 0.00000 0.00000 0.00010 0.00010 2.10905 A10 2.10967 -0.00001 0.00000 -0.00002 -0.00002 2.10965 A11 2.08582 0.00001 0.00000 0.00017 0.00017 2.08599 A12 2.08770 0.00000 0.00000 -0.00015 -0.00015 2.08755 A13 2.07386 0.00001 0.00000 -0.00006 -0.00006 2.07381 A14 2.10453 -0.00001 0.00000 0.00011 0.00011 2.10465 A15 2.10456 -0.00000 0.00000 -0.00004 -0.00004 2.10453 A16 2.10967 -0.00001 0.00000 -0.00001 -0.00001 2.10966 A17 2.08586 0.00000 0.00000 0.00014 0.00014 2.08600 A18 2.08765 0.00000 0.00000 -0.00013 -0.00013 2.08752 A19 2.10930 0.00008 0.00000 0.00060 0.00060 2.10990 A20 2.10940 0.00007 0.00000 0.00048 0.00047 2.10987 A21 1.76328 0.00015 0.00000 0.00511 0.00511 1.76839 A22 1.79382 -0.00004 0.00000 0.00201 0.00200 1.79582 A23 2.06447 -0.00015 0.00000 -0.00104 -0.00105 2.06342 A24 2.72609 -0.00011 0.00000 -0.00712 -0.00711 2.71898 A25 2.47525 0.00000 0.00000 0.00044 0.00041 2.47566 A26 2.47716 -0.00001 0.00000 0.00004 0.00001 2.47718 A27 0.70355 0.00001 0.00000 -0.00070 -0.00070 0.70285 A28 0.62712 0.00001 0.00000 0.00003 0.00003 0.62715 D1 -0.00012 0.00000 0.00000 0.00006 0.00006 -0.00006 D2 -3.14019 -0.00002 0.00000 -0.00126 -0.00126 -3.14145 D3 3.14043 0.00001 0.00000 0.00031 0.00031 3.14074 D4 0.00036 -0.00002 0.00000 -0.00101 -0.00101 -0.00065 D5 -0.00007 -0.00000 0.00000 -0.00035 -0.00035 -0.00041 D6 3.14119 -0.00000 0.00000 -0.00002 -0.00002 3.14117 D7 -3.14061 -0.00001 0.00000 -0.00060 -0.00060 -3.14121 D8 0.00065 -0.00000 0.00000 -0.00027 -0.00027 0.00038 D9 0.00012 -0.00000 0.00000 -0.00010 -0.00010 0.00002 D10 -3.14049 -0.00001 0.00000 -0.00029 -0.00029 -3.14077 D11 3.14020 0.00002 0.00000 0.00122 0.00122 3.14142 D12 -0.00041 0.00002 0.00000 0.00104 0.00104 0.00062 D13 0.00006 0.00000 0.00000 0.00043 0.00043 0.00049 D14 -3.14109 0.00000 0.00000 -0.00010 -0.00010 -3.14119 D15 3.14066 0.00001 0.00000 0.00061 0.00061 3.14128 D16 -0.00049 0.00000 0.00000 0.00008 0.00008 -0.00040 D17 -0.00023 -0.00000 0.00000 -0.00071 -0.00071 -0.00094 D18 -3.11911 -0.00002 0.00000 -0.00164 -0.00164 -3.12075 D19 3.14091 -0.00000 0.00000 -0.00017 -0.00017 3.14074 D20 0.02204 -0.00001 0.00000 -0.00111 -0.00111 0.02093 D21 0.00024 0.00000 0.00000 0.00066 0.00066 0.00090 D22 -3.14102 0.00000 0.00000 0.00033 0.00033 -3.14068 D23 3.11911 0.00002 0.00000 0.00160 0.00160 3.12071 D24 -0.02215 0.00002 0.00000 0.00127 0.00127 -0.02087 D25 -0.00869 -0.00003 0.00000 -0.00189 -0.00189 -0.01058 D26 3.12535 0.00005 0.00000 0.00535 0.00535 3.13070 D27 1.55826 0.00001 0.00000 0.00184 0.00184 1.56010 D28 -1.58435 0.00002 0.00000 0.00203 0.00203 -1.58232 D29 -3.12716 -0.00005 0.00000 -0.00285 -0.00285 -3.13001 D30 0.00688 0.00004 0.00000 0.00439 0.00439 0.01128 D31 -1.56021 -0.00000 0.00000 0.00088 0.00088 -1.55932 D32 1.58036 0.00001 0.00000 0.00108 0.00108 1.58144 D33 0.58152 0.00014 0.00000 0.01161 0.01162 0.59314 D34 -0.01304 -0.00007 0.00000 -0.01102 -0.01103 -0.02407 D35 0.55851 0.00007 0.00000 -0.00032 -0.00032 0.55818 D36 0.01288 0.00006 0.00000 0.01088 0.01089 0.02376 D37 -0.58160 -0.00014 0.00000 -0.01160 -0.01160 -0.59321 D38 0.01308 0.00007 0.00000 0.01105 0.01104 0.02413 D39 -0.01291 -0.00006 0.00000 -0.01090 -0.01090 -0.02381 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.018045 0.001800 NO RMS Displacement 0.003243 0.001200 NO Predicted change in Energy=-4.240009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009584 -0.008144 0.003682 2 6 0 -0.007494 -0.009059 1.397836 3 6 0 1.179359 -0.009223 2.129310 4 6 0 2.385731 -0.008431 1.446665 5 6 0 2.419362 -0.006887 0.040427 6 6 0 1.203510 -0.007312 -0.666943 7 1 0 1.214554 -0.006993 -1.750402 8 6 0 3.676109 -0.031909 -0.662628 9 1 0 4.607663 -0.042380 -0.127119 10 1 0 3.707231 -0.040887 -1.736655 11 1 0 3.314705 -0.008928 2.004353 12 1 0 1.154147 -0.010704 3.210886 13 17 0 -1.541328 -0.010331 2.255784 14 1 0 -0.944367 -0.008828 -0.540948 15 17 0 4.076251 -2.555053 -0.888935 16 53 0 4.286849 2.798221 -1.004220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394156 0.000000 3 C 2.435546 1.394157 0.000000 4 C 2.796379 2.393724 1.386124 0.000000 5 C 2.429224 2.780683 2.429207 1.406641 0.000000 6 C 1.386122 2.393710 2.796359 2.421773 1.406652 7 H 2.139001 3.377101 3.879872 3.404833 2.158385 8 C 3.745513 4.220779 3.745557 2.472800 1.440252 9 H 4.619226 4.860687 4.104369 2.723037 2.194993 10 H 4.104212 4.860580 4.619181 3.446874 2.194945 11 H 3.879895 3.377110 2.138999 1.083517 2.158391 12 H 3.411809 2.153268 1.081871 2.151577 3.413590 13 Cl 2.723639 1.757476 2.723625 4.009547 4.538159 14 H 1.081870 2.153281 3.411817 3.878165 3.413601 15 Cl 4.896688 5.328075 4.897248 3.846838 3.178387 16 I 5.229808 5.664987 5.230416 4.183106 3.528091 6 7 8 9 10 6 C 0.000000 7 H 1.083515 0.000000 8 C 2.472726 2.691306 0.000000 9 H 3.446868 3.761580 1.074557 0.000000 10 H 2.722872 2.492945 1.074516 1.844286 0.000000 11 H 3.404846 4.302188 2.691455 2.493197 3.761681 12 H 3.878145 4.961657 4.622213 4.803129 5.567523 13 Cl 4.009549 4.862554 5.978231 6.594645 6.594534 14 H 2.151570 2.474616 4.622136 5.567533 4.802927 15 Cl 3.846155 3.927345 2.564679 2.678859 2.678775 16 I 4.182314 4.226702 2.915360 2.990191 2.988805 11 12 13 14 15 11 H 0.000000 12 H 2.474618 0.000000 13 Cl 4.862538 2.859686 0.000000 14 H 4.961679 4.298841 2.859734 0.000000 15 Cl 3.928590 5.641005 6.922576 5.640121 0.000000 16 I 4.228080 5.955753 7.244532 5.954810 5.358655 16 16 I 0.000000 Stoichiometry C7H6Cl2I(1-) Framework group C1[X(C7H6Cl2I)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.398556 0.292081 1.217657 2 6 0 3.010256 0.586814 0.000026 3 6 0 2.399099 0.292117 -1.217888 4 6 0 1.150462 -0.309716 -1.211300 5 6 0 0.505101 -0.619997 -0.000568 6 6 0 1.149904 -0.309709 1.210473 7 1 0 0.664738 -0.543917 2.150561 8 6 0 -0.780880 -1.268517 -0.000780 9 1 0 -1.273058 -1.517347 -0.923015 10 1 0 -1.273638 -1.516704 0.921270 11 1 0 0.665728 -0.543871 -2.151627 12 1 0 2.895077 0.530249 -2.149416 13 17 0 4.593547 1.349647 0.000374 14 1 0 2.894110 0.530151 2.149425 15 17 0 -0.098059 -3.740628 0.000394 16 53 0 -2.641344 0.976032 0.000076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6320069 0.2506793 0.1919104 Basis read from rwf: (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 276 symmetry adapted basis functions of A symmetry. 276 basis functions, 463 primitive gaussians, 290 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 992.4381015382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 16. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.398556 0.292081 1.217657 2 C 2 1.9255 1.100 3.010256 0.586814 0.000026 3 C 3 1.9255 1.100 2.399099 0.292117 -1.217888 4 C 4 1.9255 1.100 1.150462 -0.309716 -1.211300 5 C 5 1.9255 1.100 0.505101 -0.619997 -0.000568 6 C 6 1.9255 1.100 1.149904 -0.309709 1.210473 7 H 7 1.4430 1.100 0.664738 -0.543917 2.150561 8 C 8 1.9255 1.100 -0.780880 -1.268517 -0.000780 9 H 9 1.4430 1.100 -1.273058 -1.517347 -0.923015 10 H 10 1.4430 1.100 -1.273638 -1.516704 0.921270 11 H 11 1.4430 1.100 0.665728 -0.543871 -2.151627 12 H 12 1.4430 1.100 2.895077 0.530249 -2.149416 13 Cl 13 1.9735 1.100 4.593547 1.349647 0.000374 14 H 14 1.4430 1.100 2.894110 0.530151 2.149425 15 Cl 15 1.9735 1.100 -0.098059 -3.740628 0.000394 16 I 16 2.2500 1.100 -2.641344 0.976032 0.000076 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.76D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240159/Gau-196430.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000217 -0.000040 0.000855 Ang= -0.10 deg. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 8823675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 847 481. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 906 458. Error on total polarization charges = 0.03257 SCF Done: E(RB3LYP) = -8110.58251713 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0005 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032486 -0.000002569 0.000020185 2 6 0.000069897 0.000053911 -0.000033102 3 6 -0.000042866 -0.000004230 0.000019212 4 6 0.000051229 0.000013189 -0.000037921 5 6 -0.000092122 -0.000073608 0.000042919 6 6 0.000052769 0.000010955 -0.000015677 7 1 -0.000011442 -0.000003730 0.000002190 8 6 -0.000210532 -0.000026768 0.000120088 9 1 0.000000920 -0.000049533 -0.000022029 10 1 0.000018377 -0.000080371 -0.000004481 11 1 -0.000007373 -0.000006269 0.000007118 12 1 0.000005294 0.000004293 -0.000001796 13 17 -0.000026352 0.000007755 0.000013475 14 1 0.000002851 0.000004983 -0.000002396 15 17 0.000113595 0.000330824 -0.000059984 16 53 0.000108241 -0.000178833 -0.000047801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330824 RMS 0.000076128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125774 RMS 0.000037264 Search for a saddle point. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01164 0.00339 0.00553 0.01180 0.01866 Eigenvalues --- 0.01979 0.02092 0.02157 0.02177 0.02214 Eigenvalues --- 0.02221 0.02236 0.02252 0.02259 0.02678 Eigenvalues --- 0.08506 0.11431 0.15283 0.15967 0.15999 Eigenvalues --- 0.16000 0.16000 0.18509 0.21999 0.22961 Eigenvalues --- 0.23875 0.24961 0.25000 0.29802 0.31598 Eigenvalues --- 0.32781 0.35625 0.35628 0.35818 0.35818 Eigenvalues --- 0.38741 0.41917 0.42678 0.45915 0.46137 Eigenvalues --- 0.47396 0.48180 Eigenvectors required to have negative eigenvalues: R15 R16 D29 D25 D26 1 0.58094 -0.56438 0.26930 0.26143 -0.25597 D30 R20 R19 R18 R17 1 -0.24810 -0.13551 0.13425 -0.13034 0.12014 RFO step: Lambda0=1.495289664D-07 Lambda=-9.37922132D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00466868 RMS(Int)= 0.00003067 Iteration 2 RMS(Cart)= 0.00001601 RMS(Int)= 0.00001203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63457 -0.00001 0.00000 0.00009 0.00009 2.63466 R2 2.61939 0.00001 0.00000 -0.00009 -0.00009 2.61930 R3 2.04444 -0.00000 0.00000 0.00000 0.00000 2.04444 R4 2.63458 -0.00002 0.00000 0.00010 0.00010 2.63468 R5 3.32115 0.00003 0.00000 -0.00042 -0.00042 3.32073 R6 2.61939 0.00002 0.00000 -0.00010 -0.00010 2.61929 R7 2.04444 -0.00000 0.00000 0.00000 0.00000 2.04444 R8 2.65817 -0.00002 0.00000 0.00011 0.00011 2.65827 R9 2.04755 -0.00000 0.00000 -0.00001 -0.00001 2.04754 R10 2.65819 -0.00002 0.00000 0.00011 0.00011 2.65830 R11 2.72168 0.00003 0.00000 -0.00049 -0.00049 2.72119 R12 2.04755 -0.00000 0.00000 -0.00001 -0.00001 2.04754 R13 2.03062 0.00009 0.00000 -0.00026 -0.00028 2.03034 R14 2.03054 0.00009 0.00000 -0.00024 -0.00027 2.03027 R15 4.84654 -0.00010 0.00000 0.00222 0.00223 4.84877 R16 5.50923 -0.00005 0.00000 -0.00119 -0.00118 5.50805 R17 5.06231 -0.00012 0.00000 -0.00245 -0.00245 5.05986 R18 5.65064 -0.00007 0.00000 -0.00806 -0.00806 5.64258 R19 5.06215 -0.00013 0.00000 -0.00321 -0.00321 5.05894 R20 5.64802 -0.00005 0.00000 -0.00610 -0.00610 5.64192 A1 2.07431 -0.00001 0.00000 0.00002 0.00002 2.07432 A2 2.09984 0.00001 0.00000 -0.00004 -0.00004 2.09980 A3 2.10904 0.00000 0.00000 0.00003 0.00003 2.10906 A4 2.12462 0.00002 0.00000 0.00002 0.00002 2.12464 A5 2.07929 -0.00001 0.00000 -0.00001 -0.00001 2.07928 A6 2.07927 -0.00001 0.00000 -0.00001 -0.00001 2.07926 A7 2.07432 -0.00001 0.00000 0.00001 0.00001 2.07434 A8 2.09982 0.00001 0.00000 -0.00006 -0.00006 2.09976 A9 2.10905 0.00000 0.00000 0.00004 0.00004 2.10909 A10 2.10965 -0.00001 0.00000 -0.00007 -0.00007 2.10958 A11 2.08599 -0.00000 0.00000 0.00005 0.00005 2.08604 A12 2.08755 0.00002 0.00000 0.00002 0.00002 2.08757 A13 2.07381 0.00003 0.00000 0.00010 0.00010 2.07391 A14 2.10465 -0.00003 0.00000 -0.00005 -0.00005 2.10460 A15 2.10453 -0.00000 0.00000 -0.00001 -0.00001 2.10451 A16 2.10966 -0.00001 0.00000 -0.00008 -0.00008 2.10958 A17 2.08600 -0.00000 0.00000 0.00003 0.00003 2.08602 A18 2.08752 0.00002 0.00000 0.00005 0.00005 2.08758 A19 2.10990 0.00003 0.00000 0.00022 0.00023 2.11012 A20 2.10987 0.00004 0.00000 0.00024 0.00024 2.11012 A21 1.76839 0.00005 0.00000 0.00661 0.00661 1.77500 A22 1.79582 0.00003 0.00000 0.00407 0.00408 1.79990 A23 2.06342 -0.00006 0.00000 -0.00046 -0.00047 2.06295 A24 2.71898 -0.00008 0.00000 -0.01068 -0.01069 2.70829 A25 2.47566 -0.00002 0.00000 -0.00034 -0.00042 2.47524 A26 2.47718 -0.00004 0.00000 -0.00100 -0.00107 2.47610 A27 0.70285 0.00004 0.00000 0.00022 0.00021 0.70306 A28 0.62715 0.00002 0.00000 0.00064 0.00064 0.62778 D1 -0.00006 -0.00001 0.00000 -0.00132 -0.00132 -0.00138 D2 -3.14145 0.00000 0.00000 -0.00044 -0.00044 3.14129 D3 3.14074 -0.00001 0.00000 -0.00077 -0.00077 3.13997 D4 -0.00065 0.00001 0.00000 0.00011 0.00011 -0.00054 D5 -0.00041 0.00000 0.00000 -0.00022 -0.00022 -0.00063 D6 3.14117 0.00001 0.00000 0.00089 0.00089 -3.14112 D7 -3.14121 -0.00000 0.00000 -0.00077 -0.00077 3.14121 D8 0.00038 0.00000 0.00000 0.00034 0.00034 0.00071 D9 0.00002 0.00001 0.00000 0.00136 0.00136 0.00138 D10 -3.14077 0.00001 0.00000 0.00079 0.00079 -3.13998 D11 3.14142 -0.00000 0.00000 0.00048 0.00048 -3.14129 D12 0.00062 -0.00001 0.00000 -0.00009 -0.00009 0.00053 D13 0.00049 -0.00000 0.00000 0.00014 0.00014 0.00063 D14 -3.14119 -0.00001 0.00000 -0.00096 -0.00096 3.14103 D15 3.14128 0.00000 0.00000 0.00071 0.00071 -3.14120 D16 -0.00040 -0.00000 0.00000 -0.00039 -0.00039 -0.00080 D17 -0.00094 -0.00001 0.00000 -0.00162 -0.00162 -0.00256 D18 -3.12075 -0.00002 0.00000 -0.00374 -0.00374 -3.12449 D19 3.14074 -0.00000 0.00000 -0.00051 -0.00051 3.14023 D20 0.02093 -0.00002 0.00000 -0.00263 -0.00263 0.01830 D21 0.00090 0.00001 0.00000 0.00165 0.00165 0.00255 D22 -3.14068 0.00000 0.00000 0.00055 0.00055 -3.14014 D23 3.12071 0.00002 0.00000 0.00378 0.00378 3.12449 D24 -0.02087 0.00002 0.00000 0.00267 0.00267 -0.01820 D25 -0.01058 0.00001 0.00000 0.00109 0.00109 -0.00949 D26 3.13070 0.00001 0.00000 0.00324 0.00324 3.13395 D27 1.56010 0.00000 0.00000 0.00240 0.00240 1.56250 D28 -1.58232 0.00001 0.00000 0.00276 0.00276 -1.57956 D29 -3.13001 -0.00001 0.00000 -0.00107 -0.00107 -3.13108 D30 0.01128 -0.00001 0.00000 0.00108 0.00108 0.01236 D31 -1.55932 -0.00001 0.00000 0.00024 0.00024 -1.55909 D32 1.58144 -0.00000 0.00000 0.00060 0.00060 1.58204 D33 0.59314 0.00008 0.00000 0.01625 0.01625 0.60939 D34 -0.02407 -0.00005 0.00000 -0.01639 -0.01640 -0.04047 D35 0.55818 0.00003 0.00000 -0.00039 -0.00039 0.55779 D36 0.02376 0.00005 0.00000 0.01618 0.01618 0.03995 D37 -0.59321 -0.00008 0.00000 -0.01618 -0.01617 -0.60938 D38 0.02413 0.00005 0.00000 0.01640 0.01639 0.04052 D39 -0.02381 -0.00005 0.00000 -0.01620 -0.01619 -0.04000 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.028873 0.001800 NO RMS Displacement 0.004670 0.001200 NO Predicted change in Energy=-4.624335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011112 -0.008625 0.004461 2 6 0 -0.008939 -0.006852 1.398663 3 6 0 1.177989 -0.008316 2.130117 4 6 0 2.384295 -0.009949 1.447466 5 6 0 2.417788 -0.009374 0.041167 6 6 0 1.201885 -0.010255 -0.666234 7 1 0 1.212873 -0.011198 -1.749688 8 6 0 3.674323 -0.032280 -0.661807 9 1 0 4.605903 -0.041410 -0.126615 10 1 0 3.705708 -0.038999 -1.735702 11 1 0 3.313309 -0.010565 2.005080 12 1 0 1.152760 -0.008390 3.211693 13 17 0 -1.542533 -0.004314 2.256578 14 1 0 -0.945954 -0.008945 -0.540072 15 17 0 4.091530 -2.552783 -0.899774 16 53 0 4.292874 2.795407 -1.004241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394204 0.000000 3 C 2.435646 1.394211 0.000000 4 C 2.796469 2.393734 1.386070 0.000000 5 C 2.429178 2.780613 2.429160 1.406698 0.000000 6 C 1.386073 2.393722 2.796453 2.421946 1.406711 7 H 2.138969 3.377123 3.879963 3.405001 2.158469 8 C 3.745251 4.220497 3.745277 2.472590 1.439991 9 H 4.618992 4.860497 4.104208 2.722914 2.194772 10 H 4.104126 4.860441 4.618968 3.446671 2.194739 11 H 3.879982 3.377142 2.138980 1.083513 2.158452 12 H 3.411882 2.153283 1.081871 2.151553 3.413582 13 Cl 2.723472 1.757253 2.723462 4.009324 4.537865 14 H 1.081871 2.153298 3.411897 3.878256 3.413591 15 Cl 4.911420 5.345879 4.913580 3.858781 3.186802 16 I 5.234919 5.668527 5.233314 4.186116 3.532085 6 7 8 9 10 6 C 0.000000 7 H 1.083511 0.000000 8 C 2.472539 2.691220 0.000000 9 H 3.446664 3.761374 1.074410 0.000000 10 H 2.722815 2.493030 1.074375 1.843778 0.000000 11 H 3.405001 4.302339 2.691299 2.493165 3.761415 12 H 3.878239 4.961747 4.621997 4.803081 5.567334 13 Cl 4.009326 4.862354 5.977737 6.594259 6.594206 14 H 2.151542 2.474613 4.621939 5.567326 4.802957 15 Cl 3.856039 3.933023 2.565858 2.677564 2.677078 16 I 4.188102 4.233100 2.914735 2.985925 2.985574 11 12 13 14 15 11 H 0.000000 12 H 2.474650 0.000000 13 Cl 4.862355 2.859522 0.000000 14 H 4.961767 4.298877 2.859577 0.000000 15 Cl 3.937852 5.658133 6.942616 5.654798 0.000000 16 I 4.229544 5.957827 7.247300 5.960299 5.352998 16 16 I 0.000000 Stoichiometry C7H6Cl2I(1-) Framework group C1[X(C7H6Cl2I)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405145 0.283779 1.217734 2 6 0 3.016155 0.579917 0.000042 3 6 0 2.403780 0.287655 -1.217909 4 6 0 1.153970 -0.311612 -1.211321 5 6 0 0.508532 -0.621594 -0.000486 6 6 0 1.155324 -0.315465 1.210621 7 1 0 0.670328 -0.549969 2.150718 8 6 0 -0.780608 -1.263228 -0.000727 9 1 0 -1.274917 -1.508057 -0.922721 10 1 0 -1.274974 -1.508580 0.921057 11 1 0 0.667876 -0.543046 -2.151616 12 1 0 2.899606 0.526192 -2.149413 13 17 0 4.600480 1.340083 0.000349 14 1 0 2.901989 0.519329 2.149457 15 17 0 -0.126873 -3.744408 -0.000725 16 53 0 -2.638019 0.983037 0.000400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6308407 0.2504666 0.1916793 Basis read from rwf: (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 276 symmetry adapted basis functions of A symmetry. 276 basis functions, 463 primitive gaussians, 290 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 992.0173911898 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 16. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.405145 0.283779 1.217734 2 C 2 1.9255 1.100 3.016155 0.579917 0.000042 3 C 3 1.9255 1.100 2.403780 0.287655 -1.217909 4 C 4 1.9255 1.100 1.153970 -0.311612 -1.211321 5 C 5 1.9255 1.100 0.508532 -0.621594 -0.000486 6 C 6 1.9255 1.100 1.155324 -0.315465 1.210621 7 H 7 1.4430 1.100 0.670328 -0.549969 2.150718 8 C 8 1.9255 1.100 -0.780608 -1.263228 -0.000727 9 H 9 1.4430 1.100 -1.274917 -1.508057 -0.922721 10 H 10 1.4430 1.100 -1.274974 -1.508580 0.921057 11 H 11 1.4430 1.100 0.667876 -0.543046 -2.151616 12 H 12 1.4430 1.100 2.899606 0.526192 -2.149413 13 Cl 13 1.9735 1.100 4.600480 1.340083 0.000349 14 H 14 1.4430 1.100 2.901989 0.519329 2.149457 15 Cl 15 1.9735 1.100 -0.126873 -3.744408 -0.000725 16 I 16 2.2500 1.100 -2.638019 0.983037 0.000400 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.76D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240159/Gau-196430.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000218 -0.000045 0.001764 Ang= -0.20 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 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 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 8833968. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 857 102. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 924. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 364 158. Error on total polarization charges = 0.03260 SCF Done: E(RB3LYP) = -8110.58252177 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0005 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060227 0.000007936 0.000038238 2 6 0.000123731 -0.000051438 -0.000063332 3 6 -0.000072657 0.000010485 0.000032168 4 6 0.000048465 0.000033336 -0.000048154 5 6 -0.000085748 -0.000125612 0.000037934 6 6 0.000065543 0.000060872 -0.000009034 7 1 -0.000007714 -0.000005243 0.000002249 8 6 -0.000019892 0.000067073 0.000019250 9 1 0.000030307 -0.000122751 0.000039016 10 1 -0.000016613 -0.000146465 -0.000063991 11 1 -0.000006874 -0.000006932 0.000005360 12 1 0.000005585 0.000002453 -0.000003405 13 17 -0.000064130 0.000015978 0.000035002 14 1 0.000004611 0.000000629 -0.000000539 15 17 0.000016661 0.000320870 0.000000992 16 53 0.000038950 -0.000061190 -0.000021753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320870 RMS 0.000070033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117343 RMS 0.000032258 Search for a saddle point. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01171 0.00310 0.00587 0.00894 0.01864 Eigenvalues --- 0.01979 0.02093 0.02157 0.02177 0.02215 Eigenvalues --- 0.02221 0.02238 0.02252 0.02260 0.02613 Eigenvalues --- 0.08472 0.11376 0.15276 0.15963 0.15999 Eigenvalues --- 0.16000 0.16000 0.18491 0.21999 0.22959 Eigenvalues --- 0.23866 0.24960 0.25000 0.29790 0.31591 Eigenvalues --- 0.32740 0.35625 0.35628 0.35818 0.35818 Eigenvalues --- 0.38696 0.41911 0.42678 0.45915 0.46122 Eigenvalues --- 0.47396 0.48170 Eigenvectors required to have negative eigenvalues: R15 R16 D29 D26 D25 1 0.58249 -0.56155 0.27084 -0.26192 0.26075 D30 R19 R20 R17 R18 1 -0.25183 0.14012 -0.12529 0.12478 -0.11742 RFO step: Lambda0=1.321963100D-07 Lambda=-3.18589998D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00161988 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63466 -0.00003 0.00000 -0.00008 -0.00008 2.63459 R2 2.61930 0.00004 0.00000 0.00012 0.00012 2.61942 R3 2.04444 -0.00000 0.00000 -0.00001 -0.00001 2.04443 R4 2.63468 -0.00003 0.00000 -0.00009 -0.00009 2.63459 R5 3.32073 0.00007 0.00000 0.00030 0.00030 3.32103 R6 2.61929 0.00004 0.00000 0.00012 0.00012 2.61942 R7 2.04444 -0.00000 0.00000 -0.00001 -0.00001 2.04443 R8 2.65827 -0.00002 0.00000 -0.00010 -0.00010 2.65817 R9 2.04754 -0.00000 0.00000 -0.00001 -0.00001 2.04754 R10 2.65830 -0.00002 0.00000 -0.00011 -0.00011 2.65819 R11 2.72119 0.00005 0.00000 0.00041 0.00041 2.72160 R12 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R13 2.03034 0.00008 0.00000 -0.00010 -0.00010 2.03024 R14 2.03027 0.00009 0.00000 -0.00008 -0.00008 2.03020 R15 4.84877 -0.00012 0.00000 -0.00214 -0.00214 4.84663 R16 5.50805 -0.00002 0.00000 -0.00624 -0.00624 5.50181 R17 5.05986 -0.00011 0.00000 -0.00581 -0.00581 5.05405 R18 5.64258 -0.00001 0.00000 -0.00589 -0.00589 5.63669 R19 5.05894 -0.00010 0.00000 -0.00619 -0.00619 5.05275 R20 5.64192 -0.00001 0.00000 -0.00501 -0.00501 5.63691 A1 2.07432 -0.00001 0.00000 -0.00004 -0.00004 2.07428 A2 2.09980 0.00001 0.00000 0.00005 0.00005 2.09985 A3 2.10906 0.00000 0.00000 -0.00001 -0.00001 2.10906 A4 2.12464 0.00002 0.00000 0.00008 0.00008 2.12472 A5 2.07928 -0.00001 0.00000 -0.00005 -0.00005 2.07924 A6 2.07926 -0.00001 0.00000 -0.00003 -0.00003 2.07923 A7 2.07434 -0.00001 0.00000 -0.00006 -0.00006 2.07428 A8 2.09976 0.00001 0.00000 0.00007 0.00007 2.09984 A9 2.10909 0.00000 0.00000 -0.00001 -0.00001 2.10907 A10 2.10958 -0.00000 0.00000 -0.00001 -0.00001 2.10957 A11 2.08604 -0.00001 0.00000 -0.00007 -0.00007 2.08597 A12 2.08757 0.00001 0.00000 0.00008 0.00008 2.08765 A13 2.07391 0.00001 0.00000 0.00005 0.00005 2.07396 A14 2.10460 -0.00001 0.00000 -0.00006 -0.00006 2.10453 A15 2.10451 0.00000 0.00000 0.00003 0.00003 2.10454 A16 2.10958 -0.00000 0.00000 -0.00002 -0.00002 2.10956 A17 2.08602 -0.00001 0.00000 -0.00007 -0.00007 2.08595 A18 2.08758 0.00001 0.00000 0.00009 0.00009 2.08767 A19 2.11012 -0.00001 0.00000 -0.00021 -0.00021 2.10992 A20 2.11012 0.00000 0.00000 -0.00012 -0.00012 2.10999 A21 1.77500 -0.00004 0.00000 0.00171 0.00171 1.77671 A22 1.79990 0.00007 0.00000 0.00211 0.00211 1.80200 A23 2.06295 0.00001 0.00000 0.00033 0.00033 2.06328 A24 2.70829 -0.00003 0.00000 -0.00382 -0.00382 2.70447 A25 2.47524 -0.00003 0.00000 -0.00079 -0.00080 2.47445 A26 2.47610 -0.00004 0.00000 -0.00106 -0.00107 2.47503 A27 0.70306 0.00005 0.00000 0.00091 0.00091 0.70397 A28 0.62778 0.00003 0.00000 0.00066 0.00066 0.62845 D1 -0.00138 0.00001 0.00000 0.00029 0.00029 -0.00109 D2 3.14129 -0.00001 0.00000 -0.00067 -0.00067 3.14062 D3 3.13997 0.00001 0.00000 0.00030 0.00030 3.14028 D4 -0.00054 -0.00001 0.00000 -0.00065 -0.00065 -0.00119 D5 -0.00063 0.00000 0.00000 0.00004 0.00004 -0.00059 D6 -3.14112 -0.00001 0.00000 -0.00025 -0.00025 -3.14137 D7 3.14121 0.00001 0.00000 0.00002 0.00002 3.14123 D8 0.00071 -0.00001 0.00000 -0.00027 -0.00027 0.00045 D9 0.00138 -0.00001 0.00000 -0.00029 -0.00029 0.00108 D10 -3.13998 -0.00001 0.00000 -0.00028 -0.00028 -3.14026 D11 -3.14129 0.00001 0.00000 0.00066 0.00066 -3.14063 D12 0.00053 0.00001 0.00000 0.00068 0.00068 0.00121 D13 0.00063 -0.00000 0.00000 -0.00003 -0.00003 0.00060 D14 3.14103 0.00001 0.00000 0.00028 0.00028 3.14131 D15 -3.14120 -0.00001 0.00000 -0.00005 -0.00005 -3.14124 D16 -0.00080 0.00001 0.00000 0.00026 0.00026 -0.00053 D17 -0.00256 0.00002 0.00000 0.00034 0.00034 -0.00221 D18 -3.12449 0.00001 0.00000 -0.00053 -0.00053 -3.12502 D19 3.14023 0.00000 0.00000 0.00003 0.00003 3.14026 D20 0.01830 -0.00000 0.00000 -0.00084 -0.00084 0.01746 D21 0.00255 -0.00002 0.00000 -0.00035 -0.00035 0.00221 D22 -3.14014 -0.00001 0.00000 -0.00006 -0.00006 -3.14020 D23 3.12449 -0.00001 0.00000 0.00052 0.00052 3.12501 D24 -0.01820 0.00000 0.00000 0.00081 0.00081 -0.01739 D25 -0.00949 0.00003 0.00000 0.00167 0.00167 -0.00783 D26 3.13395 -0.00004 0.00000 -0.00126 -0.00126 3.13269 D27 1.56250 -0.00001 0.00000 0.00031 0.00031 1.56282 D28 -1.57956 -0.00000 0.00000 0.00048 0.00048 -1.57908 D29 -3.13108 0.00003 0.00000 0.00078 0.00078 -3.13030 D30 0.01236 -0.00005 0.00000 -0.00215 -0.00215 0.01021 D31 -1.55909 -0.00001 0.00000 -0.00057 -0.00057 -1.55966 D32 1.58204 -0.00001 0.00000 -0.00041 -0.00041 1.58163 D33 0.60939 0.00002 0.00000 0.00507 0.00507 0.61446 D34 -0.04047 -0.00002 0.00000 -0.00553 -0.00553 -0.04600 D35 0.55779 0.00000 0.00000 -0.00010 -0.00010 0.55769 D36 0.03995 0.00002 0.00000 0.00545 0.00545 0.04540 D37 -0.60938 -0.00002 0.00000 -0.00502 -0.00501 -0.61439 D38 0.04052 0.00002 0.00000 0.00552 0.00551 0.04603 D39 -0.04000 -0.00002 0.00000 -0.00545 -0.00545 -0.04544 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008632 0.001800 NO RMS Displacement 0.001621 0.001200 NO Predicted change in Energy=-1.526875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011682 -0.008646 0.004782 2 6 0 -0.009422 -0.007136 1.398943 3 6 0 1.177453 -0.008382 2.130389 4 6 0 2.383788 -0.009881 1.447655 5 6 0 2.417207 -0.009421 0.041407 6 6 0 1.201357 -0.010134 -0.665965 7 1 0 1.212249 -0.011107 -1.749419 8 6 0 3.673956 -0.031534 -0.661653 9 1 0 4.605356 -0.041503 -0.126271 10 1 0 3.705211 -0.039497 -1.735502 11 1 0 3.312782 -0.010595 2.005294 12 1 0 1.152286 -0.008410 3.211964 13 17 0 -1.543140 -0.003758 2.256960 14 1 0 -0.946526 -0.008858 -0.539739 15 17 0 4.096098 -2.549833 -0.902055 16 53 0 4.295725 2.791847 -1.005694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394163 0.000000 3 C 2.435621 1.394162 0.000000 4 C 2.796455 2.393707 1.386136 0.000000 5 C 2.429166 2.780547 2.429165 1.406645 0.000000 6 C 1.386135 2.393709 2.796458 2.421886 1.406651 7 H 2.138980 3.377081 3.879965 3.404964 2.158467 8 C 3.745476 4.220654 3.745472 2.472687 1.440208 9 H 4.619015 4.860416 4.104161 2.722795 2.194799 10 H 4.104247 4.860483 4.619053 3.446669 2.194827 11 H 3.879963 3.377087 2.138991 1.083509 2.158450 12 H 3.411867 2.153280 1.081867 2.151600 3.413570 13 Cl 2.723544 1.757412 2.723540 4.009461 4.537958 14 H 1.081867 2.153289 3.411873 3.878238 3.413566 15 Cl 4.914656 5.349317 4.916623 3.860634 3.187865 16 I 5.236180 5.670175 5.234494 4.186181 3.531622 6 7 8 9 10 6 C 0.000000 7 H 1.083508 0.000000 8 C 2.472695 2.691403 0.000000 9 H 3.446660 3.761477 1.074356 0.000000 10 H 2.722876 2.493163 1.074333 1.843879 0.000000 11 H 3.404958 4.302337 2.691373 2.493045 3.761434 12 H 3.878240 4.961745 4.622149 4.802978 5.567388 13 Cl 4.009464 4.862437 5.978057 6.594333 6.594409 14 H 2.151590 2.474599 4.622146 5.567353 4.803067 15 Cl 3.858151 3.934429 2.564727 2.674491 2.673800 16 I 4.188273 4.232907 2.911433 2.982806 2.982924 11 12 13 14 15 11 H 0.000000 12 H 2.474631 0.000000 13 Cl 4.862444 2.859611 0.000000 14 H 4.961744 4.298871 2.859633 0.000000 15 Cl 3.938780 5.661272 6.947149 5.658258 0.000000 16 I 4.229173 5.959135 7.249322 5.961733 5.346413 16 16 I 0.000000 Stoichiometry C7H6Cl2I(1-) Framework group C1[X(C7H6Cl2I)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407338 0.281161 1.217748 2 6 0 3.018896 0.575857 0.000028 3 6 0 2.405900 0.284910 -1.217870 4 6 0 1.154867 -0.311952 -1.211180 5 6 0 0.509012 -0.620772 -0.000333 6 6 0 1.156294 -0.315671 1.210702 7 1 0 0.670972 -0.549243 2.150860 8 6 0 -0.781860 -1.259403 -0.000558 9 1 0 -1.276054 -1.503993 -0.922614 10 1 0 -1.276001 -1.504882 0.921264 11 1 0 0.668395 -0.542587 -2.151470 12 1 0 2.902077 0.522523 -2.149419 13 17 0 4.604405 1.333918 0.000254 14 1 0 2.904596 0.515916 2.149446 15 17 0 -0.138624 -3.742159 -0.000785 16 53 0 -2.636508 0.984860 0.000372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6316013 0.2503512 0.1916815 Basis read from rwf: (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 276 symmetry adapted basis functions of A symmetry. 276 basis functions, 463 primitive gaussians, 290 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 992.1226543009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 16. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.407338 0.281161 1.217748 2 C 2 1.9255 1.100 3.018896 0.575857 0.000028 3 C 3 1.9255 1.100 2.405900 0.284910 -1.217870 4 C 4 1.9255 1.100 1.154867 -0.311952 -1.211180 5 C 5 1.9255 1.100 0.509012 -0.620772 -0.000333 6 C 6 1.9255 1.100 1.156294 -0.315671 1.210702 7 H 7 1.4430 1.100 0.670972 -0.549243 2.150860 8 C 8 1.9255 1.100 -0.781860 -1.259403 -0.000558 9 H 9 1.4430 1.100 -1.276054 -1.503993 -0.922614 10 H 10 1.4430 1.100 -1.276001 -1.504882 0.921264 11 H 11 1.4430 1.100 0.668395 -0.542587 -2.151470 12 H 12 1.4430 1.100 2.902077 0.522523 -2.149419 13 Cl 13 1.9735 1.100 4.604405 1.333918 0.000254 14 H 14 1.4430 1.100 2.904596 0.515916 2.149446 15 Cl 15 1.9735 1.100 -0.138624 -3.742159 -0.000785 16 I 16 2.2500 1.100 -2.636508 0.984860 0.000372 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.76D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240159/Gau-196430.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000002 0.000762 Ang= 0.09 deg. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 8916528. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 1146 1094. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-10 for 1221 1217. Iteration 2 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1474. Iteration 2 A*A^-1 deviation from orthogonality is 3.01D-15 for 480 192. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 1482. Iteration 2 A^-1*A deviation from orthogonality is 1.21D-15 for 559 249. Error on total polarization charges = 0.03259 SCF Done: E(RB3LYP) = -8110.58252356 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0005 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025681 -0.000010774 0.000015249 2 6 0.000060033 0.000025302 -0.000033421 3 6 -0.000027154 -0.000011321 0.000013908 4 6 0.000009096 -0.000010530 -0.000014219 5 6 -0.000019452 -0.000045518 0.000007423 6 6 0.000018911 0.000013199 0.000001217 7 1 -0.000001700 0.000008374 -0.000000504 8 6 -0.000020944 0.000060682 0.000016819 9 1 0.000030375 -0.000093218 0.000021344 10 1 -0.000005445 -0.000099340 -0.000047762 11 1 -0.000001069 0.000007769 0.000002460 12 1 0.000002944 0.000002612 -0.000001621 13 17 -0.000030034 -0.000008514 0.000016651 14 1 0.000002247 0.000000027 -0.000000315 15 17 -0.000004163 0.000151750 0.000013329 16 53 0.000012035 0.000009502 -0.000010559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151750 RMS 0.000036084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056101 RMS 0.000017070 Search for a saddle point. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01160 0.00336 0.00640 0.00794 0.01863 Eigenvalues --- 0.01979 0.02092 0.02157 0.02177 0.02218 Eigenvalues --- 0.02221 0.02245 0.02252 0.02264 0.02442 Eigenvalues --- 0.08459 0.11364 0.15271 0.15958 0.15999 Eigenvalues --- 0.16000 0.16000 0.18458 0.21999 0.22957 Eigenvalues --- 0.23856 0.24959 0.25000 0.29772 0.31588 Eigenvalues --- 0.32707 0.35625 0.35628 0.35818 0.35818 Eigenvalues --- 0.38661 0.41906 0.42678 0.45915 0.46105 Eigenvalues --- 0.47396 0.48161 Eigenvectors required to have negative eigenvalues: R15 R16 D26 D29 D30 1 0.59490 -0.54275 -0.27621 0.27230 -0.26469 D25 R19 R17 R20 R18 1 0.26079 0.14653 0.12678 -0.09751 -0.08506 RFO step: Lambda0=9.296066711D-09 Lambda=-8.71089307D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095812 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63459 -0.00001 0.00000 -0.00006 -0.00006 2.63453 R2 2.61942 0.00001 0.00000 0.00006 0.00006 2.61948 R3 2.04443 -0.00000 0.00000 -0.00001 -0.00001 2.04443 R4 2.63459 -0.00001 0.00000 -0.00007 -0.00007 2.63452 R5 3.32103 0.00003 0.00000 0.00023 0.00023 3.32126 R6 2.61942 0.00001 0.00000 0.00007 0.00007 2.61948 R7 2.04443 -0.00000 0.00000 -0.00001 -0.00001 2.04443 R8 2.65817 -0.00000 0.00000 -0.00006 -0.00006 2.65811 R9 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R10 2.65819 -0.00001 0.00000 -0.00007 -0.00007 2.65812 R11 2.72160 0.00001 0.00000 0.00025 0.00025 2.72185 R12 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 R13 2.03024 0.00004 0.00000 -0.00001 -0.00001 2.03023 R14 2.03020 0.00005 0.00000 0.00000 0.00000 2.03020 R15 4.84663 -0.00005 0.00000 -0.00206 -0.00206 4.84458 R16 5.50181 -0.00000 0.00000 -0.00301 -0.00301 5.49880 R17 5.05405 -0.00006 0.00000 -0.00421 -0.00421 5.04985 R18 5.63669 0.00001 0.00000 -0.00171 -0.00171 5.63497 R19 5.05275 -0.00005 0.00000 -0.00400 -0.00400 5.04875 R20 5.63691 0.00001 0.00000 -0.00169 -0.00169 5.63522 A1 2.07428 -0.00001 0.00000 -0.00004 -0.00004 2.07424 A2 2.09985 0.00000 0.00000 0.00005 0.00005 2.09990 A3 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10905 A4 2.12472 0.00001 0.00000 0.00007 0.00007 2.12479 A5 2.07924 -0.00001 0.00000 -0.00004 -0.00004 2.07920 A6 2.07923 -0.00001 0.00000 -0.00003 -0.00003 2.07920 A7 2.07428 -0.00001 0.00000 -0.00005 -0.00005 2.07423 A8 2.09984 0.00001 0.00000 0.00006 0.00006 2.09990 A9 2.10907 0.00000 0.00000 -0.00001 -0.00001 2.10906 A10 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A11 2.08597 -0.00000 0.00000 -0.00004 -0.00004 2.08593 A12 2.08765 0.00000 0.00000 0.00004 0.00004 2.08769 A13 2.07396 0.00000 0.00000 0.00002 0.00002 2.07398 A14 2.10453 -0.00000 0.00000 -0.00003 -0.00003 2.10450 A15 2.10454 -0.00000 0.00000 0.00001 0.00001 2.10455 A16 2.10956 0.00000 0.00000 0.00000 0.00000 2.10957 A17 2.08595 -0.00000 0.00000 -0.00004 -0.00004 2.08592 A18 2.08767 0.00000 0.00000 0.00003 0.00003 2.08770 A19 2.10992 -0.00000 0.00000 -0.00014 -0.00014 2.10978 A20 2.10999 -0.00000 0.00000 -0.00012 -0.00012 2.10987 A21 1.77671 -0.00004 0.00000 0.00027 0.00027 1.77698 A22 1.80200 0.00005 0.00000 0.00097 0.00097 1.80297 A23 2.06328 0.00000 0.00000 0.00025 0.00025 2.06353 A24 2.70447 -0.00001 0.00000 -0.00124 -0.00124 2.70323 A25 2.47445 -0.00002 0.00000 -0.00043 -0.00043 2.47402 A26 2.47503 -0.00002 0.00000 -0.00056 -0.00056 2.47447 A27 0.70397 0.00002 0.00000 0.00065 0.00065 0.70462 A28 0.62845 0.00001 0.00000 0.00024 0.00024 0.62869 D1 -0.00109 -0.00000 0.00000 -0.00012 -0.00012 -0.00121 D2 3.14062 0.00001 0.00000 0.00039 0.00039 3.14101 D3 3.14028 -0.00000 0.00000 -0.00012 -0.00012 3.14015 D4 -0.00119 0.00001 0.00000 0.00038 0.00038 -0.00081 D5 -0.00059 0.00000 0.00000 0.00016 0.00016 -0.00043 D6 -3.14137 0.00000 0.00000 0.00011 0.00011 -3.14126 D7 3.14123 0.00000 0.00000 0.00017 0.00017 3.14140 D8 0.00045 0.00000 0.00000 0.00011 0.00011 0.00056 D9 0.00108 0.00000 0.00000 0.00013 0.00013 0.00122 D10 -3.14026 0.00000 0.00000 0.00012 0.00012 -3.14013 D11 -3.14063 -0.00001 0.00000 -0.00037 -0.00037 -3.14101 D12 0.00121 -0.00001 0.00000 -0.00038 -0.00038 0.00083 D13 0.00060 -0.00000 0.00000 -0.00019 -0.00019 0.00042 D14 3.14131 -0.00000 0.00000 -0.00006 -0.00006 3.14125 D15 -3.14124 -0.00000 0.00000 -0.00018 -0.00018 -3.14142 D16 -0.00053 -0.00000 0.00000 -0.00005 -0.00005 -0.00059 D17 -0.00221 0.00001 0.00000 0.00023 0.00023 -0.00198 D18 -3.12502 0.00001 0.00000 0.00035 0.00035 -3.12467 D19 3.14026 0.00000 0.00000 0.00010 0.00010 3.14037 D20 0.01746 0.00001 0.00000 0.00022 0.00022 0.01768 D21 0.00221 -0.00001 0.00000 -0.00022 -0.00022 0.00199 D22 -3.14020 -0.00000 0.00000 -0.00016 -0.00016 -3.14036 D23 3.12501 -0.00001 0.00000 -0.00034 -0.00034 3.12467 D24 -0.01739 -0.00001 0.00000 -0.00028 -0.00028 -0.01767 D25 -0.00783 0.00002 0.00000 0.00036 0.00036 -0.00747 D26 3.13269 -0.00004 0.00000 -0.00208 -0.00208 3.13060 D27 1.56282 -0.00001 0.00000 -0.00093 -0.00093 1.56189 D28 -1.57908 -0.00001 0.00000 -0.00085 -0.00085 -1.57993 D29 -3.13030 0.00003 0.00000 0.00048 0.00048 -3.12982 D30 0.01021 -0.00004 0.00000 -0.00196 -0.00196 0.00825 D31 -1.55966 -0.00001 0.00000 -0.00080 -0.00080 -1.56046 D32 1.58163 -0.00001 0.00000 -0.00073 -0.00073 1.58090 D33 0.61446 0.00000 0.00000 0.00139 0.00139 0.61585 D34 -0.04600 -0.00000 0.00000 -0.00168 -0.00168 -0.04769 D35 0.55769 0.00000 0.00000 0.00001 0.00001 0.55770 D36 0.04540 0.00000 0.00000 0.00166 0.00166 0.04706 D37 -0.61439 -0.00000 0.00000 -0.00140 -0.00139 -0.61578 D38 0.04603 0.00000 0.00000 0.00168 0.00168 0.04771 D39 -0.04544 -0.00000 0.00000 -0.00165 -0.00165 -0.04709 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004224 0.001800 NO RMS Displacement 0.000958 0.001200 YES Predicted change in Energy=-4.308970D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011866 -0.008267 0.004884 2 6 0 -0.009557 -0.007294 1.399012 3 6 0 1.177264 -0.008799 2.130479 4 6 0 2.383620 -0.009851 1.447708 5 6 0 2.417023 -0.008914 0.041492 6 6 0 1.201208 -0.009328 -0.665870 7 1 0 1.212070 -0.009779 -1.749325 8 6 0 3.673896 -0.031001 -0.661613 9 1 0 4.605201 -0.041641 -0.126088 10 1 0 3.705020 -0.040520 -1.735455 11 1 0 3.312598 -0.010701 2.005375 12 1 0 1.152128 -0.009362 3.212051 13 17 0 -1.543387 -0.005053 2.257087 14 1 0 -0.946702 -0.008404 -0.539647 15 17 0 4.097165 -2.548092 -0.901068 16 53 0 4.297016 2.790160 -1.007929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394131 0.000000 3 C 2.435608 1.394127 0.000000 4 C 2.796444 2.393673 1.386172 0.000000 5 C 2.429165 2.780495 2.429170 1.406613 0.000000 6 C 1.386168 2.393678 2.796452 2.421841 1.406616 7 H 2.138988 3.377041 3.879961 3.404931 2.158458 8 C 3.745608 4.220730 3.745590 2.472751 1.440338 9 H 4.619046 4.860360 4.104136 2.722732 2.194830 10 H 4.104274 4.860460 4.619092 3.446675 2.194875 11 H 3.879953 3.377040 2.138997 1.083510 2.158447 12 H 3.411863 2.153282 1.081864 2.151622 3.413561 13 Cl 2.723598 1.757536 2.723598 4.009551 4.538031 14 H 1.081864 2.153286 3.411862 3.878224 3.413556 15 Cl 4.914835 5.348943 4.915701 3.859489 3.187275 16 I 5.236740 5.671480 5.236090 4.187040 3.531356 6 7 8 9 10 6 C 0.000000 7 H 1.083510 0.000000 8 C 2.472787 2.691497 0.000000 9 H 3.446677 3.761550 1.074351 0.000000 10 H 2.722878 2.493179 1.074335 1.844014 0.000000 11 H 3.404926 4.302324 2.691425 2.492972 3.761474 12 H 3.878232 4.961738 4.622235 4.802908 5.567409 13 Cl 4.009551 4.862500 5.978254 6.594392 6.594500 14 H 2.151615 2.474594 4.622262 5.567384 4.803073 15 Cl 3.858395 3.935270 2.563639 2.672264 2.671684 16 I 4.187859 4.231574 2.909838 2.981898 2.982030 11 12 13 14 15 11 H 0.000000 12 H 2.474611 0.000000 13 Cl 4.862508 2.859681 0.000000 14 H 4.961731 4.298875 2.859679 0.000000 15 Cl 3.937170 5.660048 6.946713 5.658731 0.000000 16 I 4.230119 5.961198 7.251473 5.962199 5.343060 16 16 I 0.000000 Stoichiometry C7H6Cl2I(1-) Framework group C1[X(C7H6Cl2I)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407764 0.281887 1.217768 2 6 0 3.019926 0.575014 0.000010 3 6 0 2.407210 0.283451 -1.217840 4 6 0 1.155633 -0.312353 -1.211048 5 6 0 0.509168 -0.619658 -0.000178 6 6 0 1.156191 -0.313913 1.210792 7 1 0 0.670336 -0.546178 2.151000 8 6 0 -0.782173 -1.257635 -0.000326 9 1 0 -1.275866 -1.503058 -0.922424 10 1 0 -1.275875 -1.503651 0.921590 11 1 0 0.669331 -0.543408 -2.151323 12 1 0 2.903924 0.519744 -2.149435 13 17 0 4.606440 1.331259 0.000137 14 1 0 2.904897 0.517002 2.149439 15 17 0 -0.141246 -3.739864 -0.000292 16 53 0 -2.636743 0.984624 0.000164 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6323999 0.2502220 0.1916790 Basis read from rwf: (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 276 symmetry adapted basis functions of A symmetry. 276 basis functions, 463 primitive gaussians, 290 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 992.1942097248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 16. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.407764 0.281887 1.217768 2 C 2 1.9255 1.100 3.019926 0.575014 0.000010 3 C 3 1.9255 1.100 2.407210 0.283451 -1.217840 4 C 4 1.9255 1.100 1.155633 -0.312353 -1.211048 5 C 5 1.9255 1.100 0.509168 -0.619658 -0.000178 6 C 6 1.9255 1.100 1.156191 -0.313913 1.210792 7 H 7 1.4430 1.100 0.670336 -0.546178 2.151000 8 C 8 1.9255 1.100 -0.782173 -1.257635 -0.000326 9 H 9 1.4430 1.100 -1.275866 -1.503058 -0.922424 10 H 10 1.4430 1.100 -1.275875 -1.503651 0.921590 11 H 11 1.4430 1.100 0.669331 -0.543408 -2.151323 12 H 12 1.4430 1.100 2.903924 0.519744 -2.149435 13 Cl 13 1.9735 1.100 4.606440 1.331259 0.000137 14 H 14 1.4430 1.100 2.904897 0.517002 2.149439 15 Cl 15 1.9735 1.100 -0.141246 -3.739864 -0.000292 16 I 16 2.2500 1.100 -2.636743 0.984624 0.000164 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.76D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240159/Gau-196430.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000122 0.000021 0.000168 Ang= 0.02 deg. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 8916528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 905 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-11 for 1267 1217. Error on total polarization charges = 0.03258 SCF Done: E(RB3LYP) = -8110.58252401 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0005 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003588 0.000003558 0.000001848 2 6 0.000007814 -0.000016035 -0.000006194 3 6 -0.000000909 0.000003352 0.000001837 4 6 -0.000003809 -0.000003070 0.000000328 5 6 0.000001880 -0.000009346 -0.000001045 6 6 0.000000730 0.000007434 0.000001617 7 1 0.000001430 0.000003311 -0.000000726 8 6 -0.000021238 0.000010547 0.000014868 9 1 0.000019804 -0.000044567 -0.000000880 10 1 0.000006562 -0.000037763 -0.000023075 11 1 0.000000871 0.000003908 0.000000096 12 1 0.000000116 0.000003821 -0.000000240 13 17 -0.000004657 0.000004051 0.000002860 14 1 0.000000244 0.000002450 0.000000425 15 17 -0.000005151 0.000039509 0.000010201 16 53 -0.000000098 0.000028839 -0.000001920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044567 RMS 0.000013200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020457 RMS 0.000005627 Search for a saddle point. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01215 0.00347 0.00627 0.00885 0.01857 Eigenvalues --- 0.01980 0.02011 0.02104 0.02159 0.02179 Eigenvalues --- 0.02220 0.02221 0.02249 0.02252 0.02274 Eigenvalues --- 0.08454 0.11356 0.15269 0.15954 0.15999 Eigenvalues --- 0.16000 0.16000 0.18403 0.21999 0.22954 Eigenvalues --- 0.23846 0.24957 0.25000 0.29752 0.31582 Eigenvalues --- 0.32650 0.35624 0.35628 0.35818 0.35818 Eigenvalues --- 0.38628 0.41901 0.42678 0.45915 0.46089 Eigenvalues --- 0.47395 0.48152 Eigenvectors required to have negative eigenvalues: R15 R16 D29 D26 D25 1 0.60526 -0.53503 0.27146 -0.26392 0.25958 D30 R19 R17 R20 R18 1 -0.25204 0.16359 0.14329 -0.10126 -0.08830 RFO step: Lambda0=2.976970095D-09 Lambda=-1.03550150D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041057 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63453 -0.00000 0.00000 -0.00001 -0.00001 2.63451 R2 2.61948 0.00000 0.00000 0.00001 0.00001 2.61949 R3 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R4 2.63452 -0.00000 0.00000 -0.00001 -0.00001 2.63450 R5 3.32126 0.00001 0.00000 0.00006 0.00006 3.32132 R6 2.61948 -0.00000 0.00000 0.00001 0.00001 2.61950 R7 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R8 2.65811 0.00000 0.00000 -0.00001 -0.00001 2.65810 R9 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R10 2.65812 -0.00000 0.00000 -0.00002 -0.00002 2.65810 R11 2.72185 0.00000 0.00000 0.00006 0.00006 2.72190 R12 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R13 2.03023 0.00001 0.00000 0.00003 0.00003 2.03026 R14 2.03020 0.00002 0.00000 0.00003 0.00003 2.03023 R15 4.84458 -0.00001 0.00000 -0.00026 -0.00026 4.84432 R16 5.49880 0.00001 0.00000 -0.00066 -0.00066 5.49814 R17 5.04985 -0.00002 0.00000 -0.00110 -0.00110 5.04875 R18 5.63497 0.00001 0.00000 0.00051 0.00051 5.63549 R19 5.04875 -0.00001 0.00000 -0.00074 -0.00074 5.04801 R20 5.63522 0.00001 0.00000 0.00022 0.00022 5.63543 A1 2.07424 -0.00000 0.00000 -0.00001 -0.00001 2.07423 A2 2.09990 0.00000 0.00000 0.00001 0.00001 2.09991 A3 2.10905 0.00000 0.00000 0.00000 0.00000 2.10905 A4 2.12479 0.00000 0.00000 0.00001 0.00001 2.12480 A5 2.07920 -0.00000 0.00000 -0.00001 -0.00001 2.07919 A6 2.07920 -0.00000 0.00000 -0.00001 -0.00001 2.07920 A7 2.07423 -0.00000 0.00000 -0.00001 -0.00001 2.07422 A8 2.09990 0.00000 0.00000 0.00001 0.00001 2.09991 A9 2.10906 0.00000 0.00000 -0.00000 -0.00000 2.10906 A10 2.10957 0.00000 0.00000 0.00000 0.00000 2.10958 A11 2.08593 0.00000 0.00000 -0.00001 -0.00001 2.08592 A12 2.08769 -0.00000 0.00000 0.00000 0.00000 2.08769 A13 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A14 2.10450 0.00000 0.00000 0.00001 0.00001 2.10451 A15 2.10455 -0.00000 0.00000 -0.00001 -0.00001 2.10454 A16 2.10957 0.00000 0.00000 0.00001 0.00001 2.10957 A17 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A18 2.08770 -0.00000 0.00000 -0.00001 -0.00001 2.08769 A19 2.10978 0.00001 0.00000 0.00001 0.00001 2.10978 A20 2.10987 0.00000 0.00000 -0.00002 -0.00002 2.10985 A21 1.77698 -0.00001 0.00000 -0.00027 -0.00027 1.77671 A22 1.80297 0.00001 0.00000 -0.00000 -0.00000 1.80297 A23 2.06353 -0.00001 0.00000 0.00001 0.00001 2.06354 A24 2.70323 -0.00000 0.00000 0.00027 0.00027 2.70350 A25 2.47402 -0.00000 0.00000 -0.00003 -0.00003 2.47399 A26 2.47447 -0.00001 0.00000 -0.00006 -0.00006 2.47441 A27 0.70462 0.00001 0.00000 0.00015 0.00015 0.70476 A28 0.62869 0.00000 0.00000 -0.00003 -0.00003 0.62866 D1 -0.00121 0.00000 0.00000 0.00024 0.00024 -0.00097 D2 3.14101 -0.00000 0.00000 -0.00002 -0.00002 3.14100 D3 3.14015 0.00000 0.00000 0.00021 0.00021 3.14036 D4 -0.00081 -0.00000 0.00000 -0.00005 -0.00005 -0.00086 D5 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D6 -3.14126 -0.00000 0.00000 -0.00005 -0.00005 -3.14131 D7 3.14140 0.00000 0.00000 0.00004 0.00004 3.14144 D8 0.00056 -0.00000 0.00000 -0.00002 -0.00002 0.00054 D9 0.00122 -0.00001 0.00000 -0.00024 -0.00024 0.00097 D10 -3.14013 -0.00000 0.00000 -0.00022 -0.00022 -3.14036 D11 -3.14101 0.00000 0.00000 0.00001 0.00001 -3.14099 D12 0.00083 0.00000 0.00000 0.00003 0.00003 0.00086 D13 0.00042 0.00000 0.00000 -0.00001 -0.00001 0.00041 D14 3.14125 0.00000 0.00000 0.00006 0.00006 3.14131 D15 -3.14142 -0.00000 0.00000 -0.00003 -0.00003 -3.14145 D16 -0.00059 0.00000 0.00000 0.00004 0.00004 -0.00055 D17 -0.00198 0.00000 0.00000 0.00025 0.00025 -0.00174 D18 -3.12467 0.00001 0.00000 0.00036 0.00036 -3.12431 D19 3.14037 0.00000 0.00000 0.00018 0.00018 3.14055 D20 0.01768 0.00000 0.00000 0.00030 0.00030 0.01798 D21 0.00199 -0.00000 0.00000 -0.00025 -0.00025 0.00174 D22 -3.14036 -0.00000 0.00000 -0.00019 -0.00019 -3.14055 D23 3.12467 -0.00001 0.00000 -0.00036 -0.00036 3.12431 D24 -0.01767 -0.00000 0.00000 -0.00030 -0.00030 -0.01798 D25 -0.00747 0.00001 0.00000 0.00021 0.00021 -0.00725 D26 3.13060 -0.00001 0.00000 -0.00096 -0.00096 3.12965 D27 1.56189 -0.00000 0.00000 -0.00048 -0.00048 1.56141 D28 -1.57993 -0.00000 0.00000 -0.00047 -0.00047 -1.58040 D29 -3.12982 0.00001 0.00000 0.00033 0.00033 -3.12949 D30 0.00825 -0.00001 0.00000 -0.00084 -0.00084 0.00741 D31 -1.56046 -0.00000 0.00000 -0.00036 -0.00036 -1.56082 D32 1.58090 -0.00000 0.00000 -0.00035 -0.00035 1.58055 D33 0.61585 -0.00000 0.00000 -0.00056 -0.00056 0.61528 D34 -0.04769 0.00000 0.00000 0.00049 0.00049 -0.04720 D35 0.55770 0.00000 0.00000 0.00011 0.00011 0.55781 D36 0.04706 -0.00000 0.00000 -0.00048 -0.00048 0.04657 D37 -0.61578 0.00000 0.00000 0.00053 0.00053 -0.61525 D38 0.04771 -0.00000 0.00000 -0.00049 -0.00049 0.04722 D39 -0.04709 0.00000 0.00000 0.00049 0.00049 -0.04661 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001852 0.001800 NO RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-5.028664D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011827 -0.008100 0.004863 2 6 0 -0.009518 -0.007624 1.398985 3 6 0 1.177288 -0.009020 2.130463 4 6 0 2.383651 -0.009750 1.447692 5 6 0 2.417065 -0.008605 0.041483 6 6 0 1.201260 -0.008839 -0.665880 7 1 0 1.212136 -0.008953 -1.749337 8 6 0 3.673960 -0.030806 -0.661639 9 1 0 4.605277 -0.041887 -0.126113 10 1 0 3.705051 -0.041049 -1.735492 11 1 0 3.312626 -0.010567 2.005368 12 1 0 1.152152 -0.009767 3.212034 13 17 0 -1.543381 -0.005771 2.257065 14 1 0 -0.946656 -0.008139 -0.539676 15 17 0 4.096757 -2.547932 -0.900088 16 53 0 4.296856 2.789962 -1.008635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394124 0.000000 3 C 2.435604 1.394120 0.000000 4 C 2.796439 2.393666 1.386177 0.000000 5 C 2.429168 2.780489 2.429173 1.406606 0.000000 6 C 1.386174 2.393670 2.796445 2.421825 1.406607 7 H 2.138996 3.377036 3.879956 3.404915 2.158447 8 C 3.745633 4.220750 3.745622 2.472776 1.440368 9 H 4.619085 4.860395 4.104184 2.722778 2.194874 10 H 4.104279 4.860462 4.619114 3.446700 2.194904 11 H 3.879950 3.377033 2.139000 1.083511 2.158443 12 H 3.411860 2.153283 1.081863 2.151625 3.413560 13 Cl 2.723614 1.757566 2.723615 4.009574 4.538055 14 H 1.081864 2.153285 3.411858 3.878219 3.413556 15 Cl 4.914280 5.347935 4.914633 3.858650 3.186865 16 I 5.236514 5.671683 5.236405 4.187157 3.531054 6 7 8 9 10 6 C 0.000000 7 H 1.083511 0.000000 8 C 2.472801 2.691495 0.000000 9 H 3.446704 3.761562 1.074366 0.000000 10 H 2.722880 2.493161 1.074351 1.844046 0.000000 11 H 3.404913 4.302310 2.691450 2.493019 3.761511 12 H 3.878225 4.961733 4.622261 4.802950 5.567430 13 Cl 4.009573 4.862524 5.978303 6.594455 6.594528 14 H 2.151621 2.474603 4.622281 5.567417 4.803066 15 Cl 3.858206 3.935566 2.563501 2.671683 2.671291 16 I 4.187300 4.230610 2.909491 2.982170 2.982143 11 12 13 14 15 11 H 0.000000 12 H 2.474609 0.000000 13 Cl 4.862528 2.859700 0.000000 14 H 4.961727 4.298875 2.859693 0.000000 15 Cl 3.936338 5.658845 6.945600 5.658309 0.000000 16 I 4.230353 5.961685 7.251847 5.961855 5.342746 16 16 I 0.000000 Stoichiometry C7H6Cl2I(1-) Framework group C1[X(C7H6Cl2I)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407426 0.282733 1.217772 2 6 0 3.019911 0.575109 0.000004 3 6 0 2.407335 0.283222 -1.217832 4 6 0 1.155676 -0.312421 -1.211011 5 6 0 0.509006 -0.619242 -0.000135 6 6 0 1.155771 -0.312908 1.210815 7 1 0 0.669674 -0.544641 2.151031 8 6 0 -0.782245 -1.257468 -0.000238 9 1 0 -1.275625 -1.503621 -0.922326 10 1 0 -1.275697 -1.503900 0.921720 11 1 0 0.669500 -0.543775 -2.151279 12 1 0 2.904213 0.519119 -2.149440 13 17 0 4.606541 1.331180 0.000099 14 1 0 2.904375 0.518265 2.149435 15 17 0 -0.140233 -3.739274 -0.000029 16 53 0 -2.636999 0.984189 0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6326210 0.2502018 0.1916874 Basis read from rwf: (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 276 symmetry adapted basis functions of A symmetry. 276 basis functions, 463 primitive gaussians, 290 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 992.2260650483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 16. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.407426 0.282733 1.217772 2 C 2 1.9255 1.100 3.019911 0.575109 0.000004 3 C 3 1.9255 1.100 2.407335 0.283222 -1.217832 4 C 4 1.9255 1.100 1.155676 -0.312421 -1.211011 5 C 5 1.9255 1.100 0.509006 -0.619242 -0.000135 6 C 6 1.9255 1.100 1.155771 -0.312908 1.210815 7 H 7 1.4430 1.100 0.669674 -0.544641 2.151031 8 C 8 1.9255 1.100 -0.782245 -1.257468 -0.000238 9 H 9 1.4430 1.100 -1.275625 -1.503621 -0.922326 10 H 10 1.4430 1.100 -1.275697 -1.503900 0.921720 11 H 11 1.4430 1.100 0.669500 -0.543775 -2.151279 12 H 12 1.4430 1.100 2.904213 0.519119 -2.149440 13 Cl 13 1.9735 1.100 4.606541 1.331180 0.000099 14 H 14 1.4430 1.100 2.904375 0.518265 2.149435 15 Cl 15 1.9735 1.100 -0.140233 -3.739274 -0.000029 16 I 16 2.2500 1.100 -2.636999 0.984189 0.000064 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.76D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240159/Gau-196430.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000061 0.000011 -0.000060 Ang= 0.01 deg. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 8895852. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1491 431. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 9.52D-12 for 1220 1215. Error on total polarization charges = 0.03258 SCF Done: E(RB3LYP) = -8110.58252408 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0005 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000483 -0.000000987 -0.000000020 2 6 -0.000002359 0.000006844 -0.000000118 3 6 0.000002331 -0.000001096 -0.000000664 4 6 -0.000002179 -0.000003035 0.000001346 5 6 0.000002074 0.000003618 -0.000000107 6 6 -0.000000814 -0.000000513 -0.000000110 7 1 0.000000871 0.000001547 -0.000000101 8 6 -0.000016942 -0.000004569 0.000011816 9 1 0.000008786 -0.000018107 -0.000007012 10 1 0.000007025 -0.000012239 -0.000009534 11 1 0.000000401 0.000001661 -0.000000380 12 1 -0.000000353 0.000001865 0.000000038 13 17 0.000000859 0.000000410 -0.000000255 14 1 -0.000000155 0.000001453 0.000000289 15 17 -0.000000438 0.000007732 0.000004760 16 53 0.000000409 0.000015416 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018107 RMS 0.000005810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008657 RMS 0.000002363 Search for a saddle point. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01218 0.00345 0.00613 0.00911 0.01465 Eigenvalues --- 0.01856 0.01986 0.02101 0.02158 0.02180 Eigenvalues --- 0.02220 0.02222 0.02252 0.02254 0.02330 Eigenvalues --- 0.08453 0.11355 0.15267 0.15950 0.15999 Eigenvalues --- 0.16000 0.16000 0.18376 0.21998 0.22950 Eigenvalues --- 0.23835 0.24954 0.25000 0.29733 0.31572 Eigenvalues --- 0.32553 0.35624 0.35628 0.35818 0.35818 Eigenvalues --- 0.38598 0.41894 0.42678 0.45915 0.46075 Eigenvalues --- 0.47395 0.48143 Eigenvectors required to have negative eigenvalues: R15 R16 D29 D25 D26 1 0.60464 -0.54224 0.26638 0.25819 -0.24455 D30 R19 R17 R20 R18 1 -0.23636 0.17028 0.15377 -0.12062 -0.11273 RFO step: Lambda0=1.023375162D-09 Lambda=-1.85471611D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017177 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63451 -0.00000 0.00000 -0.00000 -0.00000 2.63451 R2 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R3 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R4 2.63450 0.00000 0.00000 0.00000 0.00000 2.63451 R5 3.32132 -0.00000 0.00000 -0.00000 -0.00000 3.32132 R6 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R7 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R8 2.65810 0.00000 0.00000 0.00000 0.00000 2.65810 R9 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R10 2.65810 0.00000 0.00000 0.00000 0.00000 2.65810 R11 2.72190 -0.00000 0.00000 -0.00001 -0.00001 2.72189 R12 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R13 2.03026 0.00000 0.00000 0.00002 0.00002 2.03028 R14 2.03023 0.00001 0.00000 0.00002 0.00002 2.03025 R15 4.84432 0.00000 0.00000 0.00025 0.00025 4.84456 R16 5.49814 0.00000 0.00000 -0.00004 -0.00004 5.49810 R17 5.04875 -0.00001 0.00000 -0.00026 -0.00026 5.04849 R18 5.63549 0.00001 0.00000 0.00062 0.00062 5.63610 R19 5.04801 -0.00000 0.00000 0.00004 0.00004 5.04805 R20 5.63543 0.00001 0.00000 0.00039 0.00039 5.63583 A1 2.07423 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A2 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A3 2.10905 0.00000 0.00000 0.00000 0.00000 2.10906 A4 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A5 2.07919 0.00000 0.00000 0.00000 0.00000 2.07919 A6 2.07920 -0.00000 0.00000 -0.00000 -0.00000 2.07920 A7 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A8 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A9 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A10 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A11 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A12 2.08769 -0.00000 0.00000 -0.00000 -0.00000 2.08768 A13 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A14 2.10451 0.00000 0.00000 0.00001 0.00001 2.10452 A15 2.10454 -0.00000 0.00000 -0.00001 -0.00001 2.10454 A16 2.10957 0.00000 0.00000 0.00000 0.00000 2.10958 A17 2.08592 0.00000 0.00000 0.00001 0.00001 2.08593 A18 2.08769 -0.00000 0.00000 -0.00001 -0.00001 2.08768 A19 2.10978 0.00001 0.00000 0.00004 0.00004 2.10983 A20 2.10985 0.00000 0.00000 0.00002 0.00002 2.10987 A21 1.77671 0.00001 0.00000 -0.00012 -0.00012 1.77659 A22 1.80297 -0.00000 0.00000 -0.00010 -0.00010 1.80287 A23 2.06354 -0.00001 0.00000 -0.00007 -0.00007 2.06347 A24 2.70350 -0.00000 0.00000 0.00022 0.00022 2.70373 A25 2.47399 0.00000 0.00000 0.00006 0.00006 2.47404 A26 2.47441 -0.00000 0.00000 0.00002 0.00002 2.47443 A27 0.70476 0.00000 0.00000 0.00001 0.00001 0.70477 A28 0.62866 -0.00000 0.00000 -0.00006 -0.00006 0.62860 D1 -0.00097 -0.00000 0.00000 -0.00001 -0.00001 -0.00098 D2 3.14100 0.00000 0.00000 0.00010 0.00010 3.14110 D3 3.14036 -0.00000 0.00000 -0.00001 -0.00001 3.14035 D4 -0.00086 0.00000 0.00000 0.00010 0.00010 -0.00075 D5 -0.00042 0.00000 0.00000 0.00003 0.00003 -0.00039 D6 -3.14131 0.00000 0.00000 0.00004 0.00004 -3.14127 D7 3.14144 0.00000 0.00000 0.00002 0.00002 3.14146 D8 0.00054 0.00000 0.00000 0.00004 0.00004 0.00058 D9 0.00097 0.00000 0.00000 0.00001 0.00001 0.00098 D10 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D11 -3.14099 -0.00000 0.00000 -0.00010 -0.00010 -3.14110 D12 0.00086 -0.00000 0.00000 -0.00011 -0.00011 0.00075 D13 0.00041 -0.00000 0.00000 -0.00002 -0.00002 0.00039 D14 3.14131 -0.00000 0.00000 -0.00004 -0.00004 3.14127 D15 -3.14145 -0.00000 0.00000 -0.00002 -0.00002 -3.14147 D16 -0.00055 -0.00000 0.00000 -0.00003 -0.00003 -0.00058 D17 -0.00174 0.00000 0.00000 0.00004 0.00004 -0.00170 D18 -3.12431 0.00000 0.00000 0.00010 0.00010 -3.12421 D19 3.14055 0.00000 0.00000 0.00005 0.00005 3.14060 D20 0.01798 0.00000 0.00000 0.00011 0.00011 0.01809 D21 0.00174 -0.00000 0.00000 -0.00004 -0.00004 0.00170 D22 -3.14055 -0.00000 0.00000 -0.00005 -0.00005 -3.14060 D23 3.12431 -0.00000 0.00000 -0.00010 -0.00010 3.12421 D24 -0.01798 -0.00000 0.00000 -0.00012 -0.00012 -0.01809 D25 -0.00725 0.00000 0.00000 0.00014 0.00014 -0.00711 D26 3.12965 -0.00000 0.00000 -0.00041 -0.00041 3.12924 D27 1.56141 -0.00000 0.00000 -0.00022 -0.00022 1.56119 D28 -1.58040 -0.00000 0.00000 -0.00020 -0.00020 -1.58061 D29 -3.12949 0.00000 0.00000 0.00021 0.00021 -3.12928 D30 0.00741 -0.00000 0.00000 -0.00034 -0.00034 0.00707 D31 -1.56082 -0.00000 0.00000 -0.00016 -0.00016 -1.56098 D32 1.58055 -0.00000 0.00000 -0.00014 -0.00014 1.58041 D33 0.61528 0.00000 0.00000 -0.00038 -0.00038 0.61490 D34 -0.04720 0.00000 0.00000 0.00037 0.00037 -0.04682 D35 0.55781 0.00000 0.00000 0.00010 0.00010 0.55791 D36 0.04657 -0.00000 0.00000 -0.00037 -0.00037 0.04621 D37 -0.61525 -0.00000 0.00000 0.00036 0.00036 -0.61489 D38 0.04722 -0.00000 0.00000 -0.00037 -0.00037 0.04685 D39 -0.04661 0.00000 0.00000 0.00037 0.00037 -0.04623 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-8.761895D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3862 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0819 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3941 -DE/DX = 0.0 ! ! R5 R(2,13) 1.7576 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3862 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0819 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4066 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4066 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4404 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0835 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0744 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0744 -DE/DX = 0.0 ! ! R15 R(8,15) 2.5635 -DE/DX = 0.0 ! ! R16 R(8,16) 2.9095 -DE/DX = 0.0 ! ! R17 R(9,15) 2.6717 -DE/DX = 0.0 ! ! R18 R(9,16) 2.9822 -DE/DX = 0.0 ! ! R19 R(10,15) 2.6713 -DE/DX = 0.0 ! ! R20 R(10,16) 2.9821 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.8443 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.3157 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.8399 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7421 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.1288 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.1291 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.8441 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.316 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.84 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8699 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.5143 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.6158 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8299 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.5795 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.5815 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8696 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.5143 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.6161 -DE/DX = 0.0 ! ! A19 A(5,8,9) 120.8818 -DE/DX = 0.0 ! ! A20 A(5,8,10) 120.8858 -DE/DX = 0.0 ! ! A21 A(5,8,15) 101.798 -DE/DX = 0.0 ! ! A22 A(5,8,16) 103.3027 -DE/DX = 0.0 ! ! A23 A(9,8,10) 118.2319 -DE/DX = 0.0 ! ! A24 A(15,8,16) 154.8993 -DE/DX = 0.0 ! ! A25 A(15,9,16) 141.7489 -DE/DX = 0.0 ! ! A26 A(15,10,16) 141.7734 -DE/DX = 0.0 ! ! A27 A(9,15,10) 40.3801 -DE/DX = 0.0 ! ! A28 A(9,16,10) 36.0196 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0555 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.9658 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 179.9295 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -0.0492 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0238 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9841 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 179.9913 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.031 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0556 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -179.9291 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -179.9657 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0496 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0235 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9837 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -179.9918 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.0315 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0995 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -179.0096 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 179.9402 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 1.0301 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0997 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -179.94 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 179.0098 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -1.03 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -0.4156 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 179.3156 -DE/DX = 0.0 ! ! D27 D(4,5,8,15) 89.4624 -DE/DX = 0.0 ! ! D28 D(4,5,8,16) -90.5503 -DE/DX = 0.0 ! ! D29 D(6,5,8,9) -179.3065 -DE/DX = 0.0 ! ! D30 D(6,5,8,10) 0.4247 -DE/DX = 0.0 ! ! D31 D(6,5,8,15) -89.4285 -DE/DX = 0.0 ! ! D32 D(6,5,8,16) 90.5588 -DE/DX = 0.0 ! ! D33 D(8,9,15,16) 35.2531 -DE/DX = 0.0 ! ! D34 D(16,9,15,10) -2.7041 -DE/DX = 0.0 ! ! D35 D(10,9,16,8) 31.9601 -DE/DX = 0.0 ! ! D36 D(15,9,16,10) 2.6685 -DE/DX = 0.0 ! ! D37 D(8,10,15,16) -35.2512 -DE/DX = 0.0 ! ! D38 D(16,10,15,9) 2.7056 -DE/DX = 0.0 ! ! D39 D(15,10,16,9) -2.6704 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011827 -0.008100 0.004863 2 6 0 -0.009518 -0.007624 1.398985 3 6 0 1.177288 -0.009020 2.130463 4 6 0 2.383651 -0.009750 1.447692 5 6 0 2.417065 -0.008605 0.041483 6 6 0 1.201260 -0.008839 -0.665880 7 1 0 1.212136 -0.008953 -1.749337 8 6 0 3.673960 -0.030806 -0.661639 9 1 0 4.605277 -0.041887 -0.126113 10 1 0 3.705051 -0.041049 -1.735492 11 1 0 3.312626 -0.010567 2.005368 12 1 0 1.152152 -0.009767 3.212034 13 17 0 -1.543381 -0.005771 2.257065 14 1 0 -0.946656 -0.008139 -0.539676 15 17 0 4.096757 -2.547932 -0.900088 16 53 0 4.296856 2.789962 -1.008635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394124 0.000000 3 C 2.435604 1.394120 0.000000 4 C 2.796439 2.393666 1.386177 0.000000 5 C 2.429168 2.780489 2.429173 1.406606 0.000000 6 C 1.386174 2.393670 2.796445 2.421825 1.406607 7 H 2.138996 3.377036 3.879956 3.404915 2.158447 8 C 3.745633 4.220750 3.745622 2.472776 1.440368 9 H 4.619085 4.860395 4.104184 2.722778 2.194874 10 H 4.104279 4.860462 4.619114 3.446700 2.194904 11 H 3.879950 3.377033 2.139000 1.083511 2.158443 12 H 3.411860 2.153283 1.081863 2.151625 3.413560 13 Cl 2.723614 1.757566 2.723615 4.009574 4.538055 14 H 1.081864 2.153285 3.411858 3.878219 3.413556 15 Cl 4.914280 5.347935 4.914633 3.858650 3.186865 16 I 5.236514 5.671683 5.236405 4.187157 3.531054 6 7 8 9 10 6 C 0.000000 7 H 1.083511 0.000000 8 C 2.472801 2.691495 0.000000 9 H 3.446704 3.761562 1.074366 0.000000 10 H 2.722880 2.493161 1.074351 1.844046 0.000000 11 H 3.404913 4.302310 2.691450 2.493019 3.761511 12 H 3.878225 4.961733 4.622261 4.802950 5.567430 13 Cl 4.009573 4.862524 5.978303 6.594455 6.594528 14 H 2.151621 2.474603 4.622281 5.567417 4.803066 15 Cl 3.858206 3.935566 2.563501 2.671683 2.671291 16 I 4.187300 4.230610 2.909491 2.982170 2.982143 11 12 13 14 15 11 H 0.000000 12 H 2.474609 0.000000 13 Cl 4.862528 2.859700 0.000000 14 H 4.961727 4.298875 2.859693 0.000000 15 Cl 3.936338 5.658845 6.945600 5.658309 0.000000 16 I 4.230353 5.961685 7.251847 5.961855 5.342746 16 16 I 0.000000 Stoichiometry C7H6Cl2I(1-) Framework group C1[X(C7H6Cl2I)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407426 0.282733 1.217772 2 6 0 3.019911 0.575109 0.000004 3 6 0 2.407335 0.283222 -1.217832 4 6 0 1.155676 -0.312421 -1.211011 5 6 0 0.509006 -0.619242 -0.000135 6 6 0 1.155771 -0.312908 1.210815 7 1 0 0.669674 -0.544641 2.151031 8 6 0 -0.782245 -1.257468 -0.000238 9 1 0 -1.275625 -1.503621 -0.922326 10 1 0 -1.275697 -1.503900 0.921720 11 1 0 0.669500 -0.543775 -2.151279 12 1 0 2.904213 0.519119 -2.149440 13 17 0 4.606541 1.331180 0.000099 14 1 0 2.904375 0.518265 2.149435 15 17 0 -0.140233 -3.739274 -0.000029 16 53 0 -2.636999 0.984189 0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6326210 0.2502018 0.1916874 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- **********-176.23326-165.63578-165.63512-165.63511 Alpha occ. eigenvalues -- -101.56653-101.46247 -35.72941 -31.21981 -31.21794 Alpha occ. eigenvalues -- -31.21792 -22.87110 -22.87065 -22.87064 -22.86934 Alpha occ. eigenvalues -- -22.86934 -10.25434 -10.24112 -10.20439 -10.19821 Alpha occ. eigenvalues -- -10.19817 -10.19676 -10.19675 -9.48084 -9.37608 Alpha occ. eigenvalues -- -7.24528 -7.23594 -7.23534 -7.13632 -7.13334 Alpha occ. eigenvalues -- -7.13331 -6.27817 -4.68379 -4.67931 -4.67926 Alpha occ. eigenvalues -- -1.95011 -1.94881 -1.94877 -1.94495 -1.94495 Alpha occ. eigenvalues -- -0.90846 -0.86055 -0.78600 -0.77494 -0.72182 Alpha occ. eigenvalues -- -0.68447 -0.63748 -0.60222 -0.57180 -0.52657 Alpha occ. eigenvalues -- -0.50438 -0.48113 -0.44912 -0.44389 -0.43095 Alpha occ. eigenvalues -- -0.41489 -0.38687 -0.37044 -0.36355 -0.32839 Alpha occ. eigenvalues -- -0.30814 -0.28031 -0.26154 -0.25864 -0.25050 Alpha occ. eigenvalues -- -0.22960 -0.22926 -0.22678 Alpha virt. eigenvalues -- -0.10302 -0.02916 0.00369 0.01144 0.06740 Alpha virt. eigenvalues -- 0.07565 0.07995 0.11510 0.12536 0.13308 Alpha virt. eigenvalues -- 0.14327 0.19272 0.20297 0.21775 0.22526 Alpha virt. eigenvalues -- 0.22714 0.24491 0.26165 0.26811 0.27615 Alpha virt. eigenvalues -- 0.27939 0.28412 0.30588 0.30732 0.32190 Alpha virt. eigenvalues -- 0.32473 0.33538 0.34339 0.38294 0.38969 Alpha virt. eigenvalues -- 0.40037 0.40323 0.41692 0.42233 0.43495 Alpha virt. eigenvalues -- 0.43769 0.45146 0.45151 0.46562 0.46784 Alpha virt. eigenvalues -- 0.47785 0.50718 0.50861 0.52559 0.52769 Alpha virt. eigenvalues -- 0.58944 0.59263 0.59440 0.59686 0.61713 Alpha virt. eigenvalues -- 0.61799 0.63033 0.65266 0.68313 0.72517 Alpha virt. eigenvalues -- 0.72648 0.73929 0.75087 0.76988 0.78886 Alpha virt. eigenvalues -- 0.80959 0.82800 0.83826 0.84274 0.85195 Alpha virt. eigenvalues -- 0.87417 0.90632 0.90968 0.92501 0.94828 Alpha virt. eigenvalues -- 0.95863 0.97533 0.97701 0.98085 0.98650 Alpha virt. eigenvalues -- 1.04471 1.05345 1.06100 1.06351 1.08449 Alpha virt. eigenvalues -- 1.09782 1.12995 1.17130 1.17705 1.23188 Alpha virt. eigenvalues -- 1.27618 1.32047 1.32112 1.35205 1.39992 Alpha virt. eigenvalues -- 1.40397 1.40937 1.42617 1.48851 1.49355 Alpha virt. eigenvalues -- 1.50743 1.53248 1.56405 1.57118 1.59732 Alpha virt. eigenvalues -- 1.63581 1.64109 1.68734 1.70803 1.75841 Alpha virt. eigenvalues -- 1.77206 1.81808 1.82742 1.84459 1.85546 Alpha virt. eigenvalues -- 1.88769 1.91410 1.91483 1.91987 1.96301 Alpha virt. eigenvalues -- 1.98915 1.99966 2.07186 2.07689 2.08080 Alpha virt. eigenvalues -- 2.12624 2.17344 2.17980 2.19958 2.20519 Alpha virt. eigenvalues -- 2.26381 2.27601 2.29047 2.31514 2.34516 Alpha virt. eigenvalues -- 2.34843 2.39164 2.45898 2.50419 2.55071 Alpha virt. eigenvalues -- 2.57956 2.59041 2.60607 2.62071 2.62509 Alpha virt. eigenvalues -- 2.66394 2.66493 2.68039 2.69972 2.70805 Alpha virt. eigenvalues -- 2.73982 2.80274 2.82978 2.90009 2.90951 Alpha virt. eigenvalues -- 2.96298 3.04227 3.05538 3.09818 3.13742 Alpha virt. eigenvalues -- 3.27525 3.30172 3.34886 3.45827 3.55724 Alpha virt. eigenvalues -- 3.58264 3.72821 3.74970 3.95259 4.02730 Alpha virt. eigenvalues -- 4.02749 4.05754 4.05817 4.10398 4.10658 Alpha virt. eigenvalues -- 4.18016 4.23106 4.32338 4.80852 6.04287 Alpha virt. eigenvalues -- 6.04295 6.10694 9.49731 9.59492 23.45001 Alpha virt. eigenvalues -- 23.81797 23.88868 23.90596 24.00436 24.09225 Alpha virt. eigenvalues -- 24.15598 25.41473 25.51182 25.51813 25.71536 Alpha virt. eigenvalues -- 25.78402 26.25517 27.69915 28.39535 28.39594 Alpha virt. eigenvalues -- 28.43937 28.60644 28.60665 28.61681 28.61681 Alpha virt. eigenvalues -- 28.67756 127.94592 127.94639 127.98298 151.53005 Alpha virt. eigenvalues -- 215.43528 215.549071901.66520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.943767 0.375309 -0.066369 -0.031966 -0.043646 0.525423 2 C 0.375309 5.385684 0.375315 -0.042128 -0.055432 -0.042127 3 C -0.066369 0.375315 4.943755 0.525422 -0.043648 -0.031964 4 C -0.031966 -0.042128 0.525422 4.822787 0.481670 -0.055145 5 C -0.043646 -0.055432 -0.043648 0.481670 5.055803 0.481669 6 C 0.525423 -0.042127 -0.031964 -0.055145 0.481669 4.822773 7 H -0.037052 0.008679 -0.000489 0.006308 -0.044222 0.422335 8 C 0.004917 0.000080 0.004918 -0.056046 0.376243 -0.056043 9 H -0.000207 -0.000024 0.000390 -0.003251 -0.034038 0.005197 10 H 0.000390 -0.000024 -0.000207 0.005197 -0.034034 -0.003249 11 H -0.000489 0.008679 -0.037049 0.422334 -0.044223 0.006308 12 H 0.005309 -0.058796 0.434247 -0.033064 0.008635 -0.000579 13 Cl -0.127131 0.338033 -0.127131 0.008623 -0.001762 0.008623 14 H 0.434247 -0.058797 0.005309 -0.000578 0.008635 -0.033064 15 Cl -0.000667 0.000228 -0.000665 -0.006823 -0.045408 -0.006833 16 I -0.000643 0.000405 -0.000643 -0.008518 -0.031673 -0.008514 7 8 9 10 11 12 1 C -0.037052 0.004917 -0.000207 0.000390 -0.000489 0.005309 2 C 0.008679 0.000080 -0.000024 -0.000024 0.008679 -0.058796 3 C -0.000489 0.004918 0.000390 -0.000207 -0.037049 0.434247 4 C 0.006308 -0.056046 -0.003251 0.005197 0.422334 -0.033064 5 C -0.044222 0.376243 -0.034038 -0.034034 -0.044223 0.008635 6 C 0.422335 -0.056043 0.005197 -0.003249 0.006308 -0.000579 7 H 0.529313 -0.006515 0.000061 0.001736 -0.000262 0.000042 8 C -0.006515 4.948839 0.419703 0.419713 -0.006516 -0.000278 9 H 0.000061 0.419703 0.473015 -0.018925 0.001736 0.000000 10 H 0.001736 0.419713 -0.018925 0.473007 0.000061 0.000012 11 H -0.000262 -0.006516 0.001736 0.000061 0.529313 -0.007738 12 H 0.000042 -0.000278 0.000000 0.000012 -0.007738 0.523546 13 Cl -0.000211 0.000020 -0.000002 -0.000002 -0.000211 -0.011197 14 H -0.007738 -0.000278 0.000012 0.000000 0.000042 -0.000159 15 Cl 0.000926 0.064899 -0.029736 -0.029772 0.000924 -0.000001 16 I 0.000995 0.072530 -0.024494 -0.024497 0.000996 0.000001 13 14 15 16 1 C -0.127131 0.434247 -0.000667 -0.000643 2 C 0.338033 -0.058797 0.000228 0.000405 3 C -0.127131 0.005309 -0.000665 -0.000643 4 C 0.008623 -0.000578 -0.006823 -0.008518 5 C -0.001762 0.008635 -0.045408 -0.031673 6 C 0.008623 -0.033064 -0.006833 -0.008514 7 H -0.000211 -0.007738 0.000926 0.000995 8 C 0.000020 -0.000278 0.064899 0.072530 9 H -0.000002 0.000012 -0.029736 -0.024494 10 H -0.000002 0.000000 -0.029772 -0.024497 11 H -0.000211 0.000042 0.000924 0.000996 12 H -0.011197 -0.000159 -0.000001 0.000001 13 Cl 16.988742 -0.011198 -0.000006 -0.000013 14 H -0.011198 0.523546 -0.000001 0.000001 15 Cl -0.000006 -0.000001 17.772169 0.008257 16 I -0.000013 0.000001 0.008257 53.688671 Mulliken charges: 1 1 C 0.018807 2 C -0.235084 3 C 0.018808 4 C -0.034821 5 C -0.034570 6 C -0.034810 7 H 0.126094 8 C -0.186187 9 H 0.210561 10 H 0.210593 11 H 0.126096 12 H 0.140020 13 Cl -0.065176 14 H 0.140021 15 Cl -0.727490 16 I -0.672862 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.158827 2 C -0.235084 3 C 0.158828 4 C 0.091274 5 C -0.034570 6 C 0.091285 8 C 0.234968 13 Cl -0.065176 15 Cl -0.727490 16 I -0.672862 Electronic spatial extent (au): = 4896.1940 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.4874 Y= 7.2821 Z= -0.0006 Tot= 10.4446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -129.0646 YY= -155.8677 ZZ= -92.5990 XY= 8.3616 XZ= 0.0013 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2208 YY= -30.0240 ZZ= 33.2448 XY= 8.3616 XZ= 0.0013 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.4447 YYY= 240.3476 ZZZ= -0.0002 XYY= -23.0146 XXY= -9.3998 XXZ= 0.0009 XZZ= -14.1049 YZZ= 15.9570 YYZ= 0.0038 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4276.9467 YYYY= -2602.4614 ZZZZ= -348.8586 XXXY= -26.2069 XXXZ= 0.0052 YYYX= -98.8288 YYYZ= -0.0117 ZZZX= 0.0005 ZZZY= -0.0093 XXYY= -1006.6895 XXZZ= -698.0272 YYZZ= -382.0307 XXYZ= -0.0085 YYXZ= -0.0049 ZZXY= -12.7107 N-N= 9.922260650483D+02 E-N=-2.124836031893D+04 KE= 8.106361185518D+03 B after Tr= -0.088238 -0.112845 0.046170 Rot= 0.999998 0.001194 0.000488 0.001601 Ang= 0.24 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,4,A6,3,D5,0 H,8,B8,5,A7,4,D6,0 H,8,B9,5,A8,4,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,1,D9,0 Cl,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Cl,1,B14,2,A13,3,D12,0 I,1,B15,2,A14,3,D13,0 Variables: B1=1.39412383 B2=1.39411963 B3=1.38617744 B4=1.40660628 B5=1.3861738 B6=1.08351121 B7=1.44036835 B8=1.07436585 B9=1.0743515 B10=1.08351148 B11=1.08186343 B12=1.75756615 B13=1.08186363 B14=4.91427975 B15=5.23651401 A1=121.74205664 A2=118.84405772 A3=120.86986711 A4=118.84434823 A5=119.51430539 A6=120.57950031 A7=120.88176134 A8=120.88577322 A9=119.51433584 A10=120.31595548 A11=119.12882508 A12=120.31572418 A13=100.54101617 A14=101.06947846 D1=0.0556498 D2=0.02348192 D3=-0.05549266 D4=-179.98408325 D5=-179.00964146 D6=-0.41560583 D7=179.31560371 D8=179.98374967 D9=-179.92914162 D10=179.96580866 D11=179.92951338 D12=31.63143495 D13=-33.07235169 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FTS\RB3LYP\Gen\C7H6Cl2I1(1-)\ESSELMAN\07-Apr-2025 \0\\#N B3LYP/gen OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Acet one) freq\\C7H6Cl2I(-1) SN2 TS 4-chlorobenzyl chloride iodide (acetone ) Cs\\-1,1\C,-0.0118267174,-0.0081004327,0.0048634711\C,-0.0095183117, -0.0076239373,1.398985311\C,1.1772877807,-0.0090195019,2.1304625042\C, 2.3836510509,-0.0097495134,1.4476923897\C,2.4170648352,-0.0086051996,0 .041483498\C,1.2012603191,-0.0088389748,-0.6658802129\H,1.2121356235,- 0.0089526631,-1.7493368383\C,3.6739603893,-0.0308059137,-0.6616393037\ H,4.6052772116,-0.0418872682,-0.1261132495\H,3.7050513402,-0.041049286 3,-1.7354919764\H,3.3126258368,-0.0105672774,2.0053681922\H,1.15215244 73,-0.009767456,3.2120336514\Cl,-1.5433810664,-0.005770506,2.257064791 8\H,-0.9466560553,-0.0081392217,-0.5396758064\Cl,4.0967573319,-2.54793 2209,-0.9000879619\I,4.2968557744,2.7899622181,-1.0086352052\\Version= ES64L-G16RevC.01\State=1-A\HF=-8110.5825241\RMSD=2.721e-09\RMSF=5.810e -06\Dipole=-3.3945963,1.3232508,1.900377\Quadrupole=4.9456172,-23.4707 925,18.5251753,3.3032955,11.0639866,-1.8774305\PG=C01 [X(C7H6Cl2I1)]\\ @ The archive entry for this job was punched. IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 1 hours 11 minutes 58.7 seconds. Elapsed time: 0 days 0 hours 4 minutes 38.6 seconds. File lengths (MBytes): RWF= 143 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 7 13:23:10 2025. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/240159/Gau-196430.chk" --------------------------------------------------------------- C7H6Cl2I(-1) SN2 TS 4-chlorobenzyl chloride iodide (acetone) Cs --------------------------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0118267174,-0.0081004327,0.0048634711 C,0,-0.0095183117,-0.0076239373,1.398985311 C,0,1.1772877807,-0.0090195019,2.1304625042 C,0,2.3836510509,-0.0097495134,1.4476923897 C,0,2.4170648352,-0.0086051996,0.041483498 C,0,1.2012603191,-0.0088389748,-0.6658802129 H,0,1.2121356235,-0.0089526631,-1.7493368383 C,0,3.6739603893,-0.0308059137,-0.6616393037 H,0,4.6052772116,-0.0418872682,-0.1261132495 H,0,3.7050513402,-0.0410492863,-1.7354919764 H,0,3.3126258368,-0.0105672774,2.0053681922 H,0,1.1521524473,-0.009767456,3.2120336514 Cl,0,-1.5433810664,-0.005770506,2.2570647918 H,0,-0.9466560553,-0.0081392217,-0.5396758064 Cl,0,4.0967573319,-2.547932209,-0.9000879619 I,0,4.2968557744,2.7899622181,-1.0086352052 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3862 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3941 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.7576 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3862 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4066 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0835 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4066 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4404 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0835 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0744 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0744 calculate D2E/DX2 analytically ! ! R15 R(8,15) 2.5635 calculate D2E/DX2 analytically ! ! R16 R(8,16) 2.9095 calculate D2E/DX2 analytically ! ! R17 R(9,15) 2.6717 calculate D2E/DX2 analytically ! ! R18 R(9,16) 2.9822 calculate D2E/DX2 analytically ! ! R19 R(10,15) 2.6713 calculate D2E/DX2 analytically ! ! R20 R(10,16) 2.9821 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.8443 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.3157 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.8399 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7421 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.1288 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.1291 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.8441 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.316 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.84 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.8699 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.5143 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.6158 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.8299 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.5795 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.5815 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8696 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.5143 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.6161 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 120.8818 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 120.8858 calculate D2E/DX2 analytically ! ! A21 A(5,8,15) 101.798 calculate D2E/DX2 analytically ! ! A22 A(5,8,16) 103.3027 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 118.2319 calculate D2E/DX2 analytically ! ! A24 A(15,8,16) 154.8993 calculate D2E/DX2 analytically ! ! A25 A(15,9,16) 141.7489 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 141.7734 calculate D2E/DX2 analytically ! ! A27 A(9,15,10) 40.3801 calculate D2E/DX2 analytically ! ! A28 A(9,16,10) 36.0196 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0555 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 179.9658 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 179.9295 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) -0.0492 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0238 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.9841 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 179.9913 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.031 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0556 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -179.9291 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) -179.9657 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0496 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0235 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9837 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -179.9918 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -0.0315 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0995 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -179.0096 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 179.9402 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 1.0301 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0997 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) -179.94 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 179.0098 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) -1.03 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) -0.4156 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,10) 179.3156 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,15) 89.4624 calculate D2E/DX2 analytically ! ! D28 D(4,5,8,16) -90.5503 calculate D2E/DX2 analytically ! ! D29 D(6,5,8,9) -179.3065 calculate D2E/DX2 analytically ! ! D30 D(6,5,8,10) 0.4247 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,15) -89.4285 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,16) 90.5588 calculate D2E/DX2 analytically ! ! D33 D(8,9,15,16) 35.2531 calculate D2E/DX2 analytically ! ! D34 D(16,9,15,10) -2.7041 calculate D2E/DX2 analytically ! ! D35 D(10,9,16,8) 31.9601 calculate D2E/DX2 analytically ! ! D36 D(15,9,16,10) 2.6685 calculate D2E/DX2 analytically ! ! D37 D(8,10,15,16) -35.2512 calculate D2E/DX2 analytically ! ! D38 D(16,10,15,9) 2.7056 calculate D2E/DX2 analytically ! ! D39 D(15,10,16,9) -2.6704 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011827 -0.008100 0.004863 2 6 0 -0.009518 -0.007624 1.398985 3 6 0 1.177288 -0.009020 2.130463 4 6 0 2.383651 -0.009750 1.447692 5 6 0 2.417065 -0.008605 0.041483 6 6 0 1.201260 -0.008839 -0.665880 7 1 0 1.212136 -0.008953 -1.749337 8 6 0 3.673960 -0.030806 -0.661639 9 1 0 4.605277 -0.041887 -0.126113 10 1 0 3.705051 -0.041049 -1.735492 11 1 0 3.312626 -0.010567 2.005368 12 1 0 1.152152 -0.009767 3.212034 13 17 0 -1.543381 -0.005771 2.257065 14 1 0 -0.946656 -0.008139 -0.539676 15 17 0 4.096757 -2.547932 -0.900088 16 53 0 4.296856 2.789962 -1.008635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394124 0.000000 3 C 2.435604 1.394120 0.000000 4 C 2.796439 2.393666 1.386177 0.000000 5 C 2.429168 2.780489 2.429173 1.406606 0.000000 6 C 1.386174 2.393670 2.796445 2.421825 1.406607 7 H 2.138996 3.377036 3.879956 3.404915 2.158447 8 C 3.745633 4.220750 3.745622 2.472776 1.440368 9 H 4.619085 4.860395 4.104184 2.722778 2.194874 10 H 4.104279 4.860462 4.619114 3.446700 2.194904 11 H 3.879950 3.377033 2.139000 1.083511 2.158443 12 H 3.411860 2.153283 1.081863 2.151625 3.413560 13 Cl 2.723614 1.757566 2.723615 4.009574 4.538055 14 H 1.081864 2.153285 3.411858 3.878219 3.413556 15 Cl 4.914280 5.347935 4.914633 3.858650 3.186865 16 I 5.236514 5.671683 5.236405 4.187157 3.531054 6 7 8 9 10 6 C 0.000000 7 H 1.083511 0.000000 8 C 2.472801 2.691495 0.000000 9 H 3.446704 3.761562 1.074366 0.000000 10 H 2.722880 2.493161 1.074351 1.844046 0.000000 11 H 3.404913 4.302310 2.691450 2.493019 3.761511 12 H 3.878225 4.961733 4.622261 4.802950 5.567430 13 Cl 4.009573 4.862524 5.978303 6.594455 6.594528 14 H 2.151621 2.474603 4.622281 5.567417 4.803066 15 Cl 3.858206 3.935566 2.563501 2.671683 2.671291 16 I 4.187300 4.230610 2.909491 2.982170 2.982143 11 12 13 14 15 11 H 0.000000 12 H 2.474609 0.000000 13 Cl 4.862528 2.859700 0.000000 14 H 4.961727 4.298875 2.859693 0.000000 15 Cl 3.936338 5.658845 6.945600 5.658309 0.000000 16 I 4.230353 5.961685 7.251847 5.961855 5.342746 16 16 I 0.000000 Stoichiometry C7H6Cl2I(1-) Framework group C1[X(C7H6Cl2I)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407426 0.282733 1.217772 2 6 0 3.019911 0.575109 0.000004 3 6 0 2.407335 0.283222 -1.217832 4 6 0 1.155676 -0.312421 -1.211011 5 6 0 0.509006 -0.619242 -0.000135 6 6 0 1.155771 -0.312908 1.210815 7 1 0 0.669674 -0.544641 2.151031 8 6 0 -0.782245 -1.257468 -0.000238 9 1 0 -1.275625 -1.503621 -0.922326 10 1 0 -1.275697 -1.503900 0.921720 11 1 0 0.669500 -0.543775 -2.151279 12 1 0 2.904213 0.519119 -2.149440 13 17 0 4.606541 1.331180 0.000099 14 1 0 2.904375 0.518265 2.149435 15 17 0 -0.140233 -3.739274 -0.000029 16 53 0 -2.636999 0.984189 0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6326210 0.2502018 0.1916874 Basis read from chk: "/scratch/webmo-1704971/240159/Gau-196430.chk" (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A symmetry. There are 276 symmetry adapted basis functions of A symmetry. 276 basis functions, 463 primitive gaussians, 290 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 992.2260650483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 16. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.407426 0.282733 1.217772 2 C 2 1.9255 1.100 3.019911 0.575109 0.000004 3 C 3 1.9255 1.100 2.407335 0.283222 -1.217832 4 C 4 1.9255 1.100 1.155676 -0.312421 -1.211011 5 C 5 1.9255 1.100 0.509006 -0.619242 -0.000135 6 C 6 1.9255 1.100 1.155771 -0.312908 1.210815 7 H 7 1.4430 1.100 0.669674 -0.544641 2.151031 8 C 8 1.9255 1.100 -0.782245 -1.257468 -0.000238 9 H 9 1.4430 1.100 -1.275625 -1.503621 -0.922326 10 H 10 1.4430 1.100 -1.275697 -1.503900 0.921720 11 H 11 1.4430 1.100 0.669500 -0.543775 -2.151279 12 H 12 1.4430 1.100 2.904213 0.519119 -2.149440 13 Cl 13 1.9735 1.100 4.606541 1.331180 0.000099 14 H 14 1.4430 1.100 2.904375 0.518265 2.149435 15 Cl 15 1.9735 1.100 -0.140233 -3.739274 -0.000029 16 I 16 2.2500 1.100 -2.636999 0.984189 0.000064 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.76D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240159/Gau-196430.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 8895852. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1491 431. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 939. Iteration 1 A^-1*A deviation from orthogonality is 8.89D-12 for 1220 1215. Error on total polarization charges = 0.03258 SCF Done: E(RB3LYP) = -8110.58252408 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0005 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 276 NBasis= 276 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 276 NOA= 68 NOB= 68 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.17748607D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) 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=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in canonical form, NReq=748544340. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.77D-14 1.96D-09 XBig12= 4.48D+02 1.44D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.77D-14 1.96D-09 XBig12= 4.98D+01 2.02D+00. 48 vectors produced by pass 2 Test12= 2.77D-14 1.96D-09 XBig12= 1.53D+00 2.53D-01. 48 vectors produced by pass 3 Test12= 2.77D-14 1.96D-09 XBig12= 3.26D-02 2.81D-02. 48 vectors produced by pass 4 Test12= 2.77D-14 1.96D-09 XBig12= 1.22D-04 1.58D-03. 46 vectors produced by pass 5 Test12= 2.77D-14 1.96D-09 XBig12= 1.99D-07 5.85D-05. 18 vectors produced by pass 6 Test12= 2.77D-14 1.96D-09 XBig12= 2.83D-10 1.92D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.96D-09 XBig12= 3.99D-13 1.24D-07. 1 vectors produced by pass 8 Test12= 2.77D-14 1.96D-09 XBig12= 7.81D-16 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 308 with 51 vectors. Isotropic polarizability for W= 0.000000 242.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- **********-176.23326-165.63578-165.63512-165.63511 Alpha occ. eigenvalues -- -101.56653-101.46247 -35.72941 -31.21981 -31.21794 Alpha occ. eigenvalues -- -31.21792 -22.87110 -22.87065 -22.87064 -22.86934 Alpha occ. eigenvalues -- -22.86934 -10.25434 -10.24112 -10.20439 -10.19821 Alpha occ. eigenvalues -- -10.19817 -10.19676 -10.19675 -9.48084 -9.37608 Alpha occ. eigenvalues -- -7.24528 -7.23594 -7.23534 -7.13632 -7.13334 Alpha occ. eigenvalues -- -7.13331 -6.27817 -4.68379 -4.67931 -4.67926 Alpha occ. eigenvalues -- -1.95011 -1.94881 -1.94877 -1.94495 -1.94495 Alpha occ. eigenvalues -- -0.90846 -0.86055 -0.78601 -0.77494 -0.72182 Alpha occ. eigenvalues -- -0.68448 -0.63748 -0.60222 -0.57180 -0.52657 Alpha occ. eigenvalues -- -0.50438 -0.48113 -0.44912 -0.44389 -0.43095 Alpha occ. eigenvalues -- -0.41489 -0.38687 -0.37044 -0.36355 -0.32839 Alpha occ. eigenvalues -- -0.30814 -0.28031 -0.26154 -0.25864 -0.25050 Alpha occ. eigenvalues -- -0.22960 -0.22926 -0.22678 Alpha virt. eigenvalues -- -0.10302 -0.02916 0.00369 0.01144 0.06740 Alpha virt. eigenvalues -- 0.07565 0.07995 0.11510 0.12536 0.13308 Alpha virt. eigenvalues -- 0.14327 0.19272 0.20297 0.21775 0.22526 Alpha virt. eigenvalues -- 0.22714 0.24491 0.26165 0.26811 0.27615 Alpha virt. eigenvalues -- 0.27939 0.28412 0.30588 0.30732 0.32190 Alpha virt. eigenvalues -- 0.32473 0.33538 0.34339 0.38294 0.38969 Alpha virt. eigenvalues -- 0.40037 0.40323 0.41692 0.42233 0.43495 Alpha virt. eigenvalues -- 0.43769 0.45146 0.45151 0.46562 0.46784 Alpha virt. eigenvalues -- 0.47785 0.50718 0.50861 0.52559 0.52769 Alpha virt. eigenvalues -- 0.58944 0.59263 0.59440 0.59686 0.61713 Alpha virt. eigenvalues -- 0.61799 0.63033 0.65266 0.68313 0.72517 Alpha virt. eigenvalues -- 0.72648 0.73929 0.75087 0.76988 0.78886 Alpha virt. eigenvalues -- 0.80959 0.82800 0.83826 0.84274 0.85195 Alpha virt. eigenvalues -- 0.87417 0.90632 0.90968 0.92501 0.94828 Alpha virt. eigenvalues -- 0.95863 0.97533 0.97701 0.98085 0.98650 Alpha virt. eigenvalues -- 1.04471 1.05345 1.06100 1.06351 1.08449 Alpha virt. eigenvalues -- 1.09782 1.12995 1.17130 1.17705 1.23188 Alpha virt. eigenvalues -- 1.27618 1.32047 1.32112 1.35205 1.39992 Alpha virt. eigenvalues -- 1.40397 1.40937 1.42617 1.48851 1.49355 Alpha virt. eigenvalues -- 1.50743 1.53248 1.56405 1.57118 1.59732 Alpha virt. eigenvalues -- 1.63581 1.64109 1.68734 1.70803 1.75841 Alpha virt. eigenvalues -- 1.77206 1.81808 1.82742 1.84459 1.85546 Alpha virt. eigenvalues -- 1.88769 1.91410 1.91483 1.91987 1.96301 Alpha virt. eigenvalues -- 1.98915 1.99966 2.07186 2.07689 2.08080 Alpha virt. eigenvalues -- 2.12624 2.17344 2.17980 2.19958 2.20519 Alpha virt. eigenvalues -- 2.26381 2.27601 2.29047 2.31514 2.34516 Alpha virt. eigenvalues -- 2.34843 2.39164 2.45898 2.50419 2.55071 Alpha virt. eigenvalues -- 2.57956 2.59041 2.60607 2.62071 2.62509 Alpha virt. eigenvalues -- 2.66394 2.66493 2.68039 2.69972 2.70805 Alpha virt. eigenvalues -- 2.73982 2.80274 2.82978 2.90009 2.90951 Alpha virt. eigenvalues -- 2.96298 3.04227 3.05538 3.09818 3.13742 Alpha virt. eigenvalues -- 3.27525 3.30172 3.34886 3.45827 3.55724 Alpha virt. eigenvalues -- 3.58264 3.72821 3.74970 3.95259 4.02730 Alpha virt. eigenvalues -- 4.02749 4.05754 4.05817 4.10398 4.10658 Alpha virt. eigenvalues -- 4.18016 4.23106 4.32338 4.80852 6.04287 Alpha virt. eigenvalues -- 6.04295 6.10694 9.49731 9.59492 23.45001 Alpha virt. eigenvalues -- 23.81797 23.88868 23.90596 24.00436 24.09225 Alpha virt. eigenvalues -- 24.15598 25.41473 25.51182 25.51813 25.71536 Alpha virt. eigenvalues -- 25.78402 26.25517 27.69915 28.39535 28.39594 Alpha virt. eigenvalues -- 28.43937 28.60644 28.60665 28.61681 28.61681 Alpha virt. eigenvalues -- 28.67756 127.94592 127.94639 127.98298 151.53005 Alpha virt. eigenvalues -- 215.43528 215.549071901.66520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.943767 0.375309 -0.066369 -0.031966 -0.043646 0.525423 2 C 0.375309 5.385684 0.375315 -0.042128 -0.055432 -0.042127 3 C -0.066369 0.375315 4.943755 0.525422 -0.043648 -0.031964 4 C -0.031966 -0.042128 0.525422 4.822787 0.481670 -0.055145 5 C -0.043646 -0.055432 -0.043648 0.481670 5.055804 0.481669 6 C 0.525423 -0.042127 -0.031964 -0.055145 0.481669 4.822773 7 H -0.037052 0.008679 -0.000489 0.006308 -0.044222 0.422335 8 C 0.004917 0.000080 0.004918 -0.056046 0.376243 -0.056043 9 H -0.000207 -0.000024 0.000390 -0.003251 -0.034038 0.005197 10 H 0.000390 -0.000024 -0.000207 0.005197 -0.034034 -0.003249 11 H -0.000489 0.008679 -0.037049 0.422334 -0.044223 0.006308 12 H 0.005309 -0.058796 0.434247 -0.033064 0.008635 -0.000579 13 Cl -0.127131 0.338033 -0.127131 0.008623 -0.001762 0.008623 14 H 0.434247 -0.058797 0.005309 -0.000578 0.008635 -0.033064 15 Cl -0.000667 0.000228 -0.000665 -0.006823 -0.045408 -0.006833 16 I -0.000643 0.000405 -0.000643 -0.008518 -0.031673 -0.008514 7 8 9 10 11 12 1 C -0.037052 0.004917 -0.000207 0.000390 -0.000489 0.005309 2 C 0.008679 0.000080 -0.000024 -0.000024 0.008679 -0.058796 3 C -0.000489 0.004918 0.000390 -0.000207 -0.037049 0.434247 4 C 0.006308 -0.056046 -0.003251 0.005197 0.422334 -0.033064 5 C -0.044222 0.376243 -0.034038 -0.034034 -0.044223 0.008635 6 C 0.422335 -0.056043 0.005197 -0.003249 0.006308 -0.000579 7 H 0.529313 -0.006515 0.000061 0.001736 -0.000262 0.000042 8 C -0.006515 4.948841 0.419703 0.419713 -0.006516 -0.000278 9 H 0.000061 0.419703 0.473015 -0.018925 0.001736 0.000000 10 H 0.001736 0.419713 -0.018925 0.473007 0.000061 0.000012 11 H -0.000262 -0.006516 0.001736 0.000061 0.529313 -0.007738 12 H 0.000042 -0.000278 0.000000 0.000012 -0.007738 0.523546 13 Cl -0.000211 0.000020 -0.000002 -0.000002 -0.000211 -0.011197 14 H -0.007738 -0.000278 0.000012 0.000000 0.000042 -0.000159 15 Cl 0.000926 0.064899 -0.029736 -0.029772 0.000924 -0.000001 16 I 0.000995 0.072530 -0.024494 -0.024497 0.000996 0.000001 13 14 15 16 1 C -0.127131 0.434247 -0.000667 -0.000643 2 C 0.338033 -0.058797 0.000228 0.000405 3 C -0.127131 0.005309 -0.000665 -0.000643 4 C 0.008623 -0.000578 -0.006823 -0.008518 5 C -0.001762 0.008635 -0.045408 -0.031673 6 C 0.008623 -0.033064 -0.006833 -0.008514 7 H -0.000211 -0.007738 0.000926 0.000995 8 C 0.000020 -0.000278 0.064899 0.072530 9 H -0.000002 0.000012 -0.029736 -0.024494 10 H -0.000002 0.000000 -0.029772 -0.024497 11 H -0.000211 0.000042 0.000924 0.000996 12 H -0.011197 -0.000159 -0.000001 0.000001 13 Cl 16.988742 -0.011198 -0.000006 -0.000013 14 H -0.011198 0.523546 -0.000001 0.000001 15 Cl -0.000006 -0.000001 17.772169 0.008257 16 I -0.000013 0.000001 0.008257 53.688670 Mulliken charges: 1 1 C 0.018807 2 C -0.235084 3 C 0.018808 4 C -0.034821 5 C -0.034570 6 C -0.034810 7 H 0.126094 8 C -0.186188 9 H 0.210561 10 H 0.210593 11 H 0.126096 12 H 0.140020 13 Cl -0.065175 14 H 0.140020 15 Cl -0.727490 16 I -0.672862 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.158827 2 C -0.235084 3 C 0.158829 4 C 0.091275 5 C -0.034570 6 C 0.091285 8 C 0.234967 13 Cl -0.065175 15 Cl -0.727490 16 I -0.672862 APT charges: 1 1 C -0.288604 2 C 0.770648 3 C -0.288597 4 C 0.100119 5 C -0.501456 6 C 0.100125 7 H 0.062816 8 C 2.203078 9 H -0.077931 10 H -0.077993 11 H 0.062819 12 H 0.075853 13 Cl -0.579584 14 H 0.075855 15 Cl -1.381770 16 I -1.255377 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.212749 2 C 0.770648 3 C -0.212744 4 C 0.162938 5 C -0.501456 6 C 0.162941 8 C 2.047154 13 Cl -0.579584 15 Cl -1.381770 16 I -1.255377 Electronic spatial extent (au): = 4896.1940 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.4874 Y= 7.2821 Z= -0.0006 Tot= 10.4446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -129.0645 YY= -155.8677 ZZ= -92.5990 XY= 8.3616 XZ= 0.0013 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2208 YY= -30.0240 ZZ= 33.2447 XY= 8.3616 XZ= 0.0013 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.4448 YYY= 240.3476 ZZZ= -0.0002 XYY= -23.0146 XXY= -9.3997 XXZ= 0.0009 XZZ= -14.1049 YZZ= 15.9570 YYZ= 0.0038 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4276.9463 YYYY= -2602.4611 ZZZZ= -348.8586 XXXY= -26.2069 XXXZ= 0.0052 YYYX= -98.8288 YYYZ= -0.0117 ZZZX= 0.0005 ZZZY= -0.0093 XXYY= -1006.6894 XXZZ= -698.0272 YYZZ= -382.0307 XXYZ= -0.0085 YYXZ= -0.0049 ZZXY= -12.7107 N-N= 9.922260650483D+02 E-N=-2.124836031492D+04 KE= 8.106361184263D+03 Exact polarizability: 324.227 -23.708 262.774 0.001 -0.007 140.570 Approx polarizability: 343.603 -24.829 294.767 0.002 -0.010 177.400 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -226.6828 -18.1345 -9.2976 -3.5727 -0.0172 -0.0124 Low frequencies --- 0.0152 34.9851 55.3076 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 428.1211186 666.8649611 49.5701047 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 -- -226.6824 34.9771 55.1784 Red. masses -- 12.1001 25.5498 3.9377 Frc consts -- 0.3663 0.0184 0.0071 IR Inten -- 1262.9480 0.3212 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.15 -0.03 -0.00 -0.12 0.22 -0.01 2 6 0.01 -0.03 -0.00 -0.20 0.08 -0.00 -0.00 -0.00 -0.00 3 6 0.01 -0.01 -0.00 -0.15 -0.03 -0.00 0.12 -0.22 -0.01 4 6 -0.06 0.13 -0.00 -0.08 -0.19 0.00 0.11 -0.20 -0.03 5 6 -0.14 0.28 -0.00 -0.06 -0.23 -0.00 -0.00 0.00 -0.04 6 6 -0.06 0.13 0.00 -0.08 -0.19 -0.00 -0.11 0.20 -0.03 7 1 -0.09 0.18 0.00 -0.06 -0.23 -0.00 -0.21 0.37 -0.04 8 6 -0.34 0.72 -0.00 -0.07 -0.20 -0.00 -0.00 -0.00 -0.05 9 1 -0.07 0.16 0.00 -0.09 -0.17 -0.00 0.02 -0.02 -0.06 10 1 -0.07 0.16 -0.00 -0.09 -0.17 0.00 -0.02 0.02 -0.06 11 1 -0.09 0.18 -0.00 -0.06 -0.23 0.00 0.21 -0.37 -0.04 12 1 0.04 -0.08 -0.00 -0.18 0.04 0.00 0.21 -0.38 -0.01 13 17 0.01 -0.02 0.00 -0.35 0.39 0.00 -0.00 -0.00 0.02 14 1 0.04 -0.08 0.00 -0.18 0.04 -0.00 -0.22 0.38 -0.01 15 17 0.02 -0.24 0.00 -0.25 -0.24 0.00 0.00 0.00 -0.07 16 53 0.05 -0.05 0.00 0.25 0.04 0.00 0.00 0.00 0.03 4 5 6 A A A Frequencies -- 63.2447 86.4732 96.0339 Red. masses -- 16.2689 7.4282 27.0771 Frc consts -- 0.0383 0.0327 0.1471 IR Inten -- 30.6830 13.4196 31.7196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.06 0.00 -0.08 -0.08 -0.11 -0.13 0.14 -0.01 2 6 -0.22 -0.08 0.00 0.00 -0.00 -0.05 -0.10 0.09 -0.00 3 6 -0.23 -0.06 -0.00 0.08 0.08 -0.11 -0.13 0.14 0.00 4 6 -0.24 -0.03 0.00 0.07 0.07 -0.23 -0.15 0.17 0.01 5 6 -0.22 -0.03 0.00 0.00 -0.00 -0.29 -0.13 0.15 -0.00 6 6 -0.23 -0.03 -0.00 -0.07 -0.07 -0.23 -0.15 0.17 -0.01 7 1 -0.24 -0.03 -0.00 -0.14 -0.13 -0.28 -0.16 0.19 -0.01 8 6 -0.19 -0.11 0.00 0.00 -0.00 -0.34 -0.13 0.06 -0.00 9 1 -0.18 -0.14 -0.00 0.03 -0.02 -0.35 -0.14 0.12 -0.00 10 1 -0.18 -0.14 0.00 -0.03 0.02 -0.35 -0.14 0.12 -0.00 11 1 -0.24 -0.03 0.00 0.14 0.13 -0.28 -0.16 0.19 0.01 12 1 -0.22 -0.07 0.00 0.14 0.14 -0.06 -0.13 0.13 0.00 13 17 -0.17 -0.18 -0.00 -0.00 0.00 0.14 0.02 -0.14 0.00 14 1 -0.22 -0.07 -0.00 -0.14 -0.14 -0.06 -0.13 0.13 -0.00 15 17 0.47 0.11 -0.00 0.00 -0.00 0.20 -0.29 0.56 0.00 16 53 0.07 0.06 -0.00 -0.00 0.00 0.04 0.17 -0.21 0.00 7 8 9 A A A Frequencies -- 143.7124 269.5517 346.0607 Red. masses -- 9.1250 4.9457 6.0011 Frc consts -- 0.1110 0.2117 0.4234 IR Inten -- 27.9368 0.4286 117.0823 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.31 -0.00 0.06 0.03 -0.20 -0.06 0.12 -0.00 2 6 0.11 -0.25 -0.00 0.00 0.00 -0.22 -0.14 0.30 0.00 3 6 0.14 -0.31 0.00 -0.06 -0.03 -0.20 -0.06 0.12 0.00 4 6 0.07 -0.18 0.00 -0.08 -0.04 -0.08 0.11 -0.25 0.00 5 6 -0.00 -0.02 0.00 -0.00 0.00 -0.01 0.10 -0.23 -0.00 6 6 0.07 -0.18 -0.00 0.08 0.04 -0.08 0.11 -0.25 -0.00 7 1 0.06 -0.16 -0.00 0.15 0.07 -0.04 0.19 -0.41 -0.00 8 6 -0.13 0.23 0.00 -0.00 -0.00 0.29 -0.13 0.23 0.00 9 1 -0.10 0.18 0.00 -0.22 -0.10 0.44 -0.11 0.19 0.00 10 1 -0.10 0.18 -0.00 0.22 0.10 0.44 -0.11 0.19 -0.00 11 1 0.06 -0.16 0.00 -0.15 -0.07 -0.04 0.19 -0.41 0.00 12 1 0.16 -0.36 0.00 -0.13 -0.06 -0.24 -0.08 0.15 0.00 13 17 -0.09 0.17 0.00 0.00 -0.00 0.19 0.04 -0.06 -0.00 14 1 0.16 -0.36 -0.00 0.13 0.06 -0.24 -0.08 0.15 -0.00 15 17 0.04 0.22 -0.00 0.00 -0.00 -0.02 0.02 0.04 -0.00 16 53 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 10 11 12 A A A Frequencies -- 375.2237 389.1950 413.7975 Red. masses -- 11.0173 2.6483 2.8938 Frc consts -- 0.9139 0.2364 0.2919 IR Inten -- 97.4760 2.2658 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.09 -0.06 -0.04 0.08 -0.09 0.18 0.00 2 6 0.11 0.04 -0.00 0.00 -0.00 0.13 0.00 -0.00 0.00 3 6 -0.08 -0.04 0.09 0.06 0.04 0.08 0.09 -0.18 0.00 4 6 -0.15 -0.06 0.09 0.07 0.03 -0.12 -0.09 0.19 -0.00 5 6 -0.29 -0.13 0.00 -0.00 0.00 -0.15 -0.00 0.00 -0.01 6 6 -0.15 -0.06 -0.09 -0.07 -0.03 -0.12 0.09 -0.19 -0.00 7 1 -0.04 -0.01 -0.02 -0.17 -0.07 -0.18 0.20 -0.43 -0.01 8 6 -0.36 -0.19 -0.00 -0.00 -0.00 0.20 0.00 -0.00 0.01 9 1 -0.35 -0.20 -0.00 -0.31 -0.16 0.42 -0.04 0.06 0.01 10 1 -0.35 -0.20 0.00 0.31 0.16 0.42 0.04 -0.06 0.01 11 1 -0.04 -0.01 0.02 0.17 0.07 -0.18 -0.20 0.43 -0.01 12 1 -0.22 -0.11 -0.00 0.17 0.10 0.15 0.19 -0.38 0.01 13 17 0.37 0.18 0.00 0.00 0.00 -0.05 -0.00 -0.00 -0.00 14 1 -0.22 -0.11 0.00 -0.17 -0.10 0.15 -0.19 0.38 0.01 15 17 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 16 53 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 14 15 A A A Frequencies -- 519.4817 643.5337 643.6121 Red. masses -- 2.8195 6.3835 6.8608 Frc consts -- 0.4483 1.5576 1.6745 IR Inten -- 105.7071 0.8340 0.2411 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.00 -0.17 -0.08 0.12 -0.26 -0.12 -0.21 2 6 -0.11 0.23 0.00 -0.23 -0.11 -0.00 0.01 0.00 -0.12 3 6 0.04 -0.08 0.00 -0.16 -0.08 -0.14 0.27 0.13 -0.20 4 6 0.01 -0.02 -0.00 -0.14 -0.07 -0.15 0.26 0.13 0.21 5 6 -0.12 0.24 0.00 0.15 0.07 0.00 -0.00 -0.00 0.12 6 6 0.01 -0.02 0.00 -0.15 -0.08 0.16 -0.25 -0.12 0.20 7 1 0.17 -0.36 0.00 -0.35 -0.16 0.04 -0.16 -0.08 0.26 8 6 0.04 -0.08 -0.00 0.30 0.15 0.00 -0.01 -0.00 0.07 9 1 0.05 -0.10 -0.00 0.31 0.16 0.00 -0.09 -0.05 0.13 10 1 0.05 -0.10 0.00 0.31 0.16 0.00 0.08 0.04 0.13 11 1 0.17 -0.36 -0.00 -0.34 -0.16 -0.02 0.18 0.09 0.26 12 1 0.21 -0.45 0.00 -0.09 -0.03 -0.09 0.17 0.08 -0.26 13 17 0.01 -0.01 -0.00 0.15 0.07 -0.00 -0.00 -0.00 -0.03 14 1 0.21 -0.45 -0.00 -0.10 -0.04 0.07 -0.16 -0.08 -0.27 15 17 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 53 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 17 18 A A A Frequencies -- 727.2906 806.5758 836.5194 Red. masses -- 3.9027 1.0263 4.8974 Frc consts -- 1.2163 0.3934 2.0192 IR Inten -- 2.3552 0.0050 116.1202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.16 -0.00 -0.01 0.02 0.00 0.11 0.07 0.25 2 6 0.12 -0.25 -0.00 -0.00 0.00 -0.00 -0.14 -0.09 -0.00 3 6 -0.08 0.16 0.00 0.01 -0.02 0.00 0.11 0.07 -0.25 4 6 0.06 -0.13 0.00 0.01 -0.01 0.00 0.04 0.04 -0.20 5 6 -0.12 0.26 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 6 6 0.06 -0.13 -0.00 -0.01 0.01 0.00 0.04 0.04 0.20 7 1 0.23 -0.49 -0.00 0.08 -0.16 0.00 0.02 -0.09 0.17 8 6 0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.25 -0.12 -0.00 9 1 0.05 -0.08 -0.00 0.29 -0.61 0.01 -0.29 -0.13 0.02 10 1 0.05 -0.08 0.00 -0.29 0.61 0.01 -0.29 -0.13 -0.02 11 1 0.23 -0.49 0.00 -0.08 0.16 0.00 0.02 -0.10 -0.17 12 1 -0.12 0.24 0.00 -0.06 0.12 0.00 0.41 0.07 -0.11 13 17 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.02 0.01 0.00 14 1 -0.12 0.24 -0.00 0.06 -0.12 -0.00 0.40 0.07 0.11 15 17 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 16 53 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 20 21 A A A Frequencies -- 836.9432 842.6066 935.2949 Red. masses -- 1.2280 1.5125 1.0763 Frc consts -- 0.5068 0.6327 0.5547 IR Inten -- 0.0178 83.6110 406.8045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.00 0.04 -0.06 0.02 0.01 -0.01 0.00 2 6 -0.00 -0.00 0.00 -0.04 0.07 0.00 -0.00 0.01 -0.00 3 6 0.03 -0.06 -0.00 0.04 -0.06 -0.02 0.01 -0.01 -0.00 4 6 0.03 -0.06 -0.00 0.04 -0.07 -0.01 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.05 0.10 0.00 -0.02 0.03 0.00 6 6 -0.03 0.06 -0.00 0.04 -0.07 0.01 -0.00 0.00 0.00 7 1 0.18 -0.38 -0.00 -0.17 0.36 0.01 0.02 -0.03 0.01 8 6 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.02 -0.05 -0.00 9 1 -0.11 0.23 -0.00 0.04 -0.12 0.00 -0.31 0.62 -0.00 10 1 0.11 -0.24 -0.00 0.04 -0.12 -0.00 -0.31 0.62 0.00 11 1 -0.18 0.38 -0.00 -0.17 0.36 -0.01 0.02 -0.03 -0.01 12 1 -0.21 0.45 0.00 -0.21 0.51 -0.01 -0.04 0.09 -0.00 13 17 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 14 1 0.21 -0.45 0.00 -0.21 0.51 0.01 -0.04 0.09 0.00 15 17 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 16 53 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 23 24 A A A Frequencies -- 978.7670 980.3234 989.2062 Red. masses -- 1.4151 1.3315 1.3692 Frc consts -- 0.7987 0.7539 0.7894 IR Inten -- 0.6385 6.8566 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.03 0.07 0.00 -0.04 0.08 -0.00 2 6 -0.00 0.00 -0.03 0.01 -0.01 -0.00 0.00 -0.00 0.00 3 6 -0.03 -0.02 0.02 -0.03 0.07 -0.00 0.04 -0.08 -0.00 4 6 -0.01 0.00 0.07 0.04 -0.08 -0.00 -0.04 0.09 -0.00 5 6 0.00 -0.00 -0.05 -0.02 0.04 -0.00 0.00 0.00 0.00 6 6 0.01 -0.00 0.07 0.04 -0.08 0.00 0.04 -0.09 -0.00 7 1 0.01 0.04 0.08 -0.23 0.47 0.00 -0.22 0.46 -0.01 8 6 -0.00 0.00 -0.15 0.01 -0.02 -0.00 0.00 -0.00 0.01 9 1 -0.57 -0.26 0.23 -0.04 0.08 -0.00 0.05 -0.01 -0.02 10 1 0.57 0.26 0.23 -0.04 0.08 0.00 -0.05 0.01 -0.02 11 1 -0.01 -0.04 0.08 -0.23 0.47 -0.00 0.22 -0.46 -0.01 12 1 -0.14 -0.03 -0.04 0.19 -0.40 -0.00 -0.19 0.42 0.00 13 17 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 0.14 0.03 -0.04 0.19 -0.40 -0.00 0.19 -0.42 0.00 15 17 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 53 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 25 26 27 A A A Frequencies -- 1025.2517 1090.9002 1141.0022 Red. masses -- 3.7259 3.1692 1.2771 Frc consts -- 2.3075 2.2222 0.9796 IR Inten -- 60.3611 199.5057 5.6827 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.18 0.02 0.01 0.14 -0.06 -0.03 -0.03 2 6 -0.15 -0.07 -0.00 0.33 0.16 0.00 0.00 -0.00 0.04 3 6 0.02 0.01 -0.18 0.02 0.01 -0.14 0.06 0.03 -0.03 4 6 0.06 0.03 0.27 -0.08 -0.04 -0.05 -0.06 -0.03 -0.02 5 6 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.04 6 6 0.06 0.03 -0.27 -0.08 -0.04 0.05 0.06 0.03 -0.02 7 1 -0.17 -0.08 -0.43 -0.30 -0.14 -0.07 0.41 0.20 0.19 8 6 0.00 0.00 -0.00 0.02 0.01 0.00 0.00 0.00 -0.03 9 1 0.02 0.03 -0.01 0.01 0.00 0.01 -0.10 -0.04 0.03 10 1 0.02 0.03 0.01 0.01 0.00 -0.01 0.10 0.04 0.03 11 1 -0.17 -0.08 0.43 -0.30 -0.14 0.07 -0.41 -0.20 0.19 12 1 -0.20 -0.10 -0.33 -0.33 -0.16 -0.39 0.40 0.19 0.19 13 17 0.01 0.01 0.00 -0.04 -0.02 -0.00 -0.00 0.00 -0.00 14 1 -0.20 -0.10 0.33 -0.33 -0.16 0.39 -0.40 -0.19 0.19 15 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 53 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 1198.6512 1269.9237 1320.3826 Red. masses -- 1.1436 2.8779 2.8135 Frc consts -- 0.9681 2.7345 2.8899 IR Inten -- 25.9336 268.2229 10.1762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 -0.07 -0.03 -0.07 0.06 0.03 -0.09 2 6 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.29 3 6 -0.03 -0.02 -0.03 -0.07 -0.03 0.07 -0.06 -0.03 -0.09 4 6 0.04 0.02 -0.02 0.06 0.03 -0.03 0.11 0.05 -0.09 5 6 -0.04 -0.02 0.00 0.30 0.15 0.00 -0.00 -0.00 0.10 6 6 0.04 0.02 0.02 0.06 0.03 0.03 -0.11 -0.05 -0.09 7 1 0.43 0.21 0.27 -0.16 -0.07 -0.12 0.36 0.17 0.20 8 6 0.02 0.01 0.00 -0.14 -0.07 -0.00 -0.00 0.00 -0.02 9 1 0.04 0.02 -0.01 -0.35 -0.17 0.12 -0.06 -0.03 0.02 10 1 0.04 0.02 0.01 -0.35 -0.17 -0.12 0.06 0.03 0.02 11 1 0.43 0.21 -0.27 -0.16 -0.07 0.12 -0.36 -0.17 0.20 12 1 -0.34 -0.16 -0.22 -0.39 -0.18 -0.13 -0.34 -0.16 -0.27 13 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 -0.34 -0.16 0.22 -0.39 -0.18 0.13 0.34 0.16 -0.27 15 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 16 53 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1339.7030 1441.2062 1477.5369 Red. masses -- 1.8967 2.8999 1.2113 Frc consts -- 2.0057 3.5488 1.5580 IR Inten -- 2.2884 18.5999 64.2684 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 -0.07 -0.15 -0.07 -0.03 0.01 0.00 -0.02 2 6 0.00 -0.00 0.02 -0.00 -0.00 0.12 -0.01 -0.01 -0.00 3 6 -0.10 -0.05 -0.07 0.15 0.07 -0.03 0.01 0.00 0.02 4 6 0.04 0.02 -0.03 -0.16 -0.08 -0.03 0.01 0.01 -0.02 5 6 0.00 -0.00 0.20 0.00 -0.00 0.17 0.02 0.01 0.00 6 6 -0.04 -0.02 -0.03 0.16 0.08 -0.03 0.01 0.01 0.02 7 1 -0.35 -0.17 -0.23 -0.29 -0.14 -0.34 -0.09 -0.04 -0.04 8 6 -0.00 0.00 -0.05 -0.00 0.00 -0.05 -0.11 -0.05 -0.00 9 1 -0.14 -0.07 0.05 -0.14 -0.07 0.04 0.49 0.25 -0.40 10 1 0.14 0.07 0.05 0.14 0.07 0.04 0.49 0.25 0.40 11 1 0.35 0.17 -0.23 0.29 0.14 -0.34 -0.09 -0.04 0.04 12 1 0.37 0.18 0.24 -0.24 -0.12 -0.31 -0.08 -0.04 -0.04 13 17 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 14 1 -0.37 -0.18 0.24 0.24 0.12 -0.31 -0.08 -0.04 0.04 15 17 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 53 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1520.8741 1598.4154 1621.1011 Red. masses -- 2.4078 6.5330 5.4965 Frc consts -- 3.2814 9.8343 8.5105 IR Inten -- 11.8668 5.4673 298.1023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.06 0.11 -0.07 -0.03 0.23 -0.24 -0.11 0.05 2 6 0.12 0.06 0.00 -0.00 0.00 -0.36 0.10 0.05 0.00 3 6 -0.12 -0.06 -0.11 0.07 0.03 0.23 -0.24 -0.11 -0.05 4 6 -0.04 -0.02 0.09 0.11 0.05 -0.22 0.28 0.13 -0.09 5 6 0.15 0.07 0.00 -0.00 -0.00 0.36 -0.19 -0.09 -0.00 6 6 -0.04 -0.02 -0.09 -0.11 -0.05 -0.22 0.28 0.13 0.09 7 1 0.36 0.17 0.15 0.32 0.15 0.04 -0.32 -0.15 -0.30 8 6 -0.07 -0.04 -0.00 0.00 0.00 -0.05 0.02 0.01 0.00 9 1 0.08 0.04 -0.11 -0.13 -0.06 0.05 0.01 0.00 0.01 10 1 0.08 0.04 0.11 0.13 0.06 0.05 0.01 0.00 -0.01 11 1 0.36 0.17 -0.15 -0.32 -0.15 0.04 -0.32 -0.15 0.30 12 1 0.39 0.18 0.21 -0.28 -0.13 0.02 0.16 0.08 0.23 13 17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.39 0.19 -0.21 0.28 0.13 0.02 0.16 0.08 -0.23 15 17 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 53 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 3187.7391 3187.8436 3208.7688 Red. masses -- 1.0897 1.0901 1.0944 Frc consts -- 6.5239 6.5268 6.6390 IR Inten -- 4.3589 2.9116 3.9680 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.00 0.02 -0.03 -0.01 -0.05 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.01 -0.00 0.02 0.01 0.00 -0.02 0.03 0.01 -0.05 4 6 -0.03 -0.01 -0.05 0.02 0.01 0.05 -0.01 -0.00 -0.02 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.01 -0.05 0.03 0.01 -0.05 0.01 0.00 -0.02 7 1 -0.30 -0.14 0.58 -0.30 -0.14 0.58 -0.09 -0.04 0.18 8 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.31 0.15 0.59 -0.29 -0.14 -0.57 0.09 0.04 0.18 12 1 0.09 0.04 -0.18 -0.11 -0.05 0.21 -0.31 -0.15 0.58 13 17 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 -0.09 -0.04 -0.18 -0.11 -0.05 -0.21 0.31 0.15 0.58 15 17 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 53 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3209.9813 3240.8289 3360.0272 Red. masses -- 1.0953 1.0536 1.1231 Frc consts -- 6.6495 6.5199 7.4708 IR Inten -- 3.6694 31.7880 7.2883 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.03 0.01 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 7 1 0.11 0.05 -0.21 0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.06 -0.03 -0.00 0.00 0.00 -0.10 9 1 -0.00 -0.00 -0.01 0.32 0.16 0.61 0.33 0.16 0.60 10 1 -0.00 -0.00 0.01 0.32 0.16 -0.61 -0.33 -0.16 0.60 11 1 0.11 0.05 0.21 0.01 0.00 0.01 -0.00 -0.00 0.00 12 1 -0.30 -0.14 0.57 -0.00 -0.00 0.01 0.00 0.00 -0.00 13 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.30 -0.14 -0.57 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 15 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 53 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 17 and mass 34.96885 Atom 16 has atomic number 53 and mass 126.90040 Molecular mass: 286.88506 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2852.800015 7213.142554 9415.024598 X 0.999168 0.040789 0.000002 Y -0.040789 0.999168 -0.000007 Z -0.000002 0.000007 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03036 0.01201 0.00920 Rotational constants (GHZ): 0.63262 0.25020 0.19169 1 imaginary frequencies ignored. Zero-point vibrational energy 283836.4 (Joules/Mol) 67.83853 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.32 79.39 91.00 124.42 138.17 (Kelvin) 206.77 387.82 497.90 539.86 559.96 595.36 747.42 925.90 926.01 1046.41 1160.48 1203.56 1204.17 1212.32 1345.68 1408.23 1410.47 1423.25 1475.11 1569.56 1641.65 1724.59 1827.14 1899.74 1927.53 2073.57 2125.85 2188.20 2299.76 2332.40 4586.45 4586.60 4616.70 4618.45 4662.83 4834.33 Zero-point correction= 0.108108 (Hartree/Particle) Thermal correction to Energy= 0.118557 Thermal correction to Enthalpy= 0.119501 Thermal correction to Gibbs Free Energy= 0.067259 Sum of electronic and zero-point Energies= -8110.474417 Sum of electronic and thermal Energies= -8110.463967 Sum of electronic and thermal Enthalpies= -8110.463023 Sum of electronic and thermal Free Energies= -8110.515265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.395 35.264 109.952 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.860 Rotational 0.889 2.981 33.626 Vibrational 72.618 29.303 33.466 Vibration 1 0.594 1.982 5.525 Vibration 2 0.596 1.976 4.623 Vibration 3 0.597 1.972 4.353 Vibration 4 0.601 1.959 3.738 Vibration 5 0.603 1.952 3.533 Vibration 6 0.616 1.909 2.754 Vibration 7 0.674 1.729 1.599 Vibration 8 0.724 1.583 1.184 Vibration 9 0.746 1.523 1.058 Vibration 10 0.757 1.493 1.003 Vibration 11 0.777 1.440 0.913 Vibration 12 0.874 1.207 0.611 Q Log10(Q) Ln(Q) Total Bot 0.115623D-30 -30.936957 -71.234977 Total V=0 0.615221D+19 18.789031 43.263343 Vib (Bot) 0.121499D-45 -45.915427 -105.724178 Vib (Bot) 1 0.591755D+01 0.772142 1.777923 Vib (Bot) 2 0.374446D+01 0.573390 1.320279 Vib (Bot) 3 0.326387D+01 0.513733 1.182914 Vib (Bot) 4 0.237910D+01 0.376413 0.866723 Vib (Bot) 5 0.213864D+01 0.330138 0.760170 Vib (Bot) 6 0.141344D+01 0.150278 0.346029 Vib (Bot) 7 0.717137D+00 -0.144398 -0.332489 Vib (Bot) 8 0.534499D+00 -0.272053 -0.626425 Vib (Bot) 9 0.483463D+00 -0.315637 -0.726781 Vib (Bot) 10 0.461553D+00 -0.335778 -0.773158 Vib (Bot) 11 0.426339D+00 -0.370245 -0.852521 Vib (Bot) 12 0.310868D+00 -0.507424 -1.168387 Vib (V=0) 0.646489D+04 3.810561 8.774142 Vib (V=0) 1 0.643864D+01 0.808794 1.862317 Vib (V=0) 2 0.427770D+01 0.631210 1.453415 Vib (V=0) 3 0.380195D+01 0.580006 1.335513 Vib (V=0) 4 0.293108D+01 0.467027 1.075369 Vib (V=0) 5 0.269631D+01 0.430770 0.991884 Vib (V=0) 6 0.199927D+01 0.300872 0.692784 Vib (V=0) 7 0.137423D+01 0.138061 0.317896 Vib (V=0) 8 0.123191D+01 0.090578 0.208564 Vib (V=0) 9 0.119551D+01 0.077554 0.178574 Vib (V=0) 10 0.118046D+01 0.072053 0.165908 Vib (V=0) 11 0.115709D+01 0.063366 0.145907 Vib (V=0) 12 0.108876D+01 0.036932 0.085040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.190992D+09 8.281016 19.067743 Rotational 0.498258D+07 6.697454 15.421458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000498 -0.000000990 -0.000000042 2 6 -0.000002368 0.000006846 -0.000000112 3 6 0.000002361 -0.000001096 -0.000000668 4 6 -0.000002198 -0.000003036 0.000001417 5 6 0.000002037 0.000003613 -0.000000082 6 6 -0.000000884 -0.000000516 -0.000000131 7 1 0.000000876 0.000001548 -0.000000111 8 6 -0.000016940 -0.000004520 0.000011816 9 1 0.000008847 -0.000018118 -0.000006976 10 1 0.000007027 -0.000012249 -0.000009606 11 1 0.000000410 0.000001661 -0.000000381 12 1 -0.000000352 0.000001865 0.000000025 13 17 0.000000861 0.000000412 -0.000000256 14 1 -0.000000144 0.000001453 0.000000294 15 17 -0.000000436 0.000007737 0.000004759 16 53 0.000000405 0.000015390 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018118 RMS 0.000005813 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008657 RMS 0.000002367 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01033 0.00337 0.00471 0.00753 0.00804 Eigenvalues --- 0.01040 0.01272 0.01306 0.01631 0.01727 Eigenvalues --- 0.01980 0.02169 0.02456 0.02599 0.02778 Eigenvalues --- 0.02988 0.06261 0.08307 0.10817 0.11092 Eigenvalues --- 0.11353 0.11793 0.12543 0.15445 0.17139 Eigenvalues --- 0.18791 0.19578 0.20142 0.25451 0.29081 Eigenvalues --- 0.30604 0.33587 0.34068 0.35783 0.36116 Eigenvalues --- 0.36232 0.36385 0.41454 0.41781 0.45291 Eigenvalues --- 0.46107 0.50672 Eigenvectors required to have negative eigenvalues: R15 R16 D26 D29 D30 1 0.59539 -0.54512 -0.25615 0.25597 -0.24210 D25 R17 R19 R18 R20 1 0.24192 0.16531 0.16459 -0.13610 -0.13497 Angle between quadratic step and forces= 51.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020939 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63451 -0.00000 0.00000 -0.00000 -0.00000 2.63451 R2 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R3 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R4 2.63450 0.00000 0.00000 0.00001 0.00001 2.63451 R5 3.32132 -0.00000 0.00000 -0.00001 -0.00001 3.32131 R6 2.61950 -0.00000 0.00000 -0.00001 -0.00001 2.61949 R7 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R8 2.65810 0.00000 0.00000 0.00001 0.00001 2.65811 R9 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 R10 2.65810 0.00000 0.00000 0.00000 0.00000 2.65811 R11 2.72190 -0.00000 0.00000 -0.00002 -0.00002 2.72188 R12 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R13 2.03026 0.00000 0.00000 0.00001 0.00001 2.03027 R14 2.03023 0.00001 0.00000 0.00004 0.00004 2.03027 R15 4.84432 0.00000 0.00000 0.00044 0.00044 4.84475 R16 5.49814 0.00000 0.00000 -0.00005 -0.00005 5.49809 R17 5.04875 -0.00001 0.00000 -0.00051 -0.00051 5.04824 R18 5.63549 0.00001 0.00000 0.00063 0.00063 5.63612 R19 5.04801 -0.00000 0.00000 0.00026 0.00026 5.04827 R20 5.63543 0.00001 0.00000 0.00067 0.00067 5.63611 A1 2.07423 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A2 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A3 2.10905 0.00000 0.00000 0.00000 0.00000 2.10906 A4 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A5 2.07919 0.00000 0.00000 0.00000 0.00000 2.07919 A6 2.07920 -0.00000 0.00000 -0.00000 -0.00000 2.07919 A7 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A8 2.09991 -0.00000 0.00000 -0.00001 -0.00001 2.09990 A9 2.10906 0.00000 0.00000 0.00000 0.00000 2.10906 A10 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A11 2.08592 0.00000 0.00000 0.00001 0.00001 2.08593 A12 2.08769 -0.00000 0.00000 -0.00001 -0.00001 2.08768 A13 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A14 2.10451 0.00000 0.00000 0.00001 0.00001 2.10452 A15 2.10454 -0.00000 0.00000 -0.00001 -0.00001 2.10453 A16 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A17 2.08592 0.00000 0.00000 0.00001 0.00001 2.08593 A18 2.08769 -0.00000 0.00000 -0.00001 -0.00001 2.08768 A19 2.10978 0.00001 0.00000 0.00010 0.00010 2.10988 A20 2.10985 0.00000 0.00000 0.00003 0.00003 2.10988 A21 1.77671 0.00001 0.00000 -0.00004 -0.00004 1.77668 A22 1.80297 -0.00000 0.00000 -0.00016 -0.00016 1.80281 A23 2.06354 -0.00001 0.00000 -0.00013 -0.00013 2.06341 A24 2.70350 -0.00000 0.00000 0.00020 0.00020 2.70370 A25 2.47399 0.00000 0.00000 0.00028 0.00028 2.47426 A26 2.47441 -0.00000 0.00000 -0.00016 -0.00016 2.47425 A27 0.70476 0.00000 0.00000 -0.00000 -0.00000 0.70476 A28 0.62866 -0.00000 0.00000 -0.00009 -0.00009 0.62857 D1 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D2 3.14100 0.00000 0.00000 0.00007 0.00007 3.14106 D3 3.14036 -0.00000 0.00000 0.00001 0.00001 3.14037 D4 -0.00086 0.00000 0.00000 0.00007 0.00007 -0.00079 D5 -0.00042 0.00000 0.00000 0.00001 0.00001 -0.00041 D6 -3.14131 0.00000 0.00000 0.00004 0.00004 -3.14127 D7 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D8 0.00054 0.00000 0.00000 0.00003 0.00003 0.00057 D9 0.00097 0.00000 0.00000 0.00001 0.00001 0.00098 D10 -3.14036 0.00000 0.00000 -0.00000 -0.00000 -3.14036 D11 -3.14099 -0.00000 0.00000 -0.00006 -0.00006 -3.14105 D12 0.00086 -0.00000 0.00000 -0.00007 -0.00007 0.00080 D13 0.00041 -0.00000 0.00000 -0.00002 -0.00002 0.00039 D14 3.14131 -0.00000 0.00000 -0.00003 -0.00003 3.14128 D15 -3.14145 -0.00000 0.00000 -0.00001 -0.00001 -3.14146 D16 -0.00055 -0.00000 0.00000 -0.00002 -0.00002 -0.00057 D17 -0.00174 0.00000 0.00000 0.00003 0.00003 -0.00171 D18 -3.12431 0.00000 0.00000 0.00008 0.00008 -3.12423 D19 3.14055 0.00000 0.00000 0.00004 0.00004 3.14059 D20 0.01798 0.00000 0.00000 0.00009 0.00009 0.01807 D21 0.00174 -0.00000 0.00000 -0.00002 -0.00002 0.00172 D22 -3.14055 -0.00000 0.00000 -0.00005 -0.00005 -3.14060 D23 3.12431 -0.00000 0.00000 -0.00007 -0.00007 3.12424 D24 -0.01798 -0.00000 0.00000 -0.00011 -0.00011 -0.01808 D25 -0.00725 0.00000 0.00000 0.00018 0.00018 -0.00707 D26 3.12965 -0.00000 0.00000 -0.00048 -0.00048 3.12916 D27 1.56141 -0.00000 0.00000 -0.00038 -0.00038 1.56104 D28 -1.58040 -0.00000 0.00000 -0.00015 -0.00015 -1.58055 D29 -3.12949 0.00000 0.00000 0.00024 0.00024 -3.12925 D30 0.00741 -0.00000 0.00000 -0.00043 -0.00043 0.00698 D31 -1.56082 -0.00000 0.00000 -0.00032 -0.00032 -1.56115 D32 1.58055 -0.00000 0.00000 -0.00009 -0.00009 1.58045 D33 0.61528 0.00000 0.00000 -0.00036 -0.00036 0.61492 D34 -0.04720 0.00000 0.00000 0.00034 0.00034 -0.04685 D35 0.55781 0.00000 0.00000 0.00014 0.00014 0.55795 D36 0.04657 -0.00000 0.00000 -0.00034 -0.00034 0.04624 D37 -0.61525 -0.00000 0.00000 0.00032 0.00032 -0.61493 D38 0.04722 -0.00000 0.00000 -0.00037 -0.00037 0.04685 D39 -0.04661 0.00000 0.00000 0.00037 0.00037 -0.04624 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001075 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-1.223957D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3862 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0819 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3941 -DE/DX = 0.0 ! ! R5 R(2,13) 1.7576 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3862 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0819 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4066 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4066 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4404 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0835 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0744 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0744 -DE/DX = 0.0 ! ! R15 R(8,15) 2.5635 -DE/DX = 0.0 ! ! R16 R(8,16) 2.9095 -DE/DX = 0.0 ! ! R17 R(9,15) 2.6717 -DE/DX = 0.0 ! ! R18 R(9,16) 2.9822 -DE/DX = 0.0 ! ! R19 R(10,15) 2.6713 -DE/DX = 0.0 ! ! R20 R(10,16) 2.9821 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.8443 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.3157 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.8399 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7421 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.1288 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.1291 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.8441 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.316 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.84 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8699 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.5143 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.6158 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8299 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.5795 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.5815 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8696 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.5143 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.6161 -DE/DX = 0.0 ! ! A19 A(5,8,9) 120.8818 -DE/DX = 0.0 ! ! A20 A(5,8,10) 120.8858 -DE/DX = 0.0 ! ! A21 A(5,8,15) 101.798 -DE/DX = 0.0 ! ! A22 A(5,8,16) 103.3027 -DE/DX = 0.0 ! ! A23 A(9,8,10) 118.2319 -DE/DX = 0.0 ! ! A24 A(15,8,16) 154.8993 -DE/DX = 0.0 ! ! A25 A(15,9,16) 141.7489 -DE/DX = 0.0 ! ! A26 A(15,10,16) 141.7734 -DE/DX = 0.0 ! ! A27 A(9,15,10) 40.3801 -DE/DX = 0.0 ! ! A28 A(9,16,10) 36.0196 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0555 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.9658 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 179.9295 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -0.0492 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0238 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9841 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 179.9913 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.031 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0556 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -179.9291 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -179.9657 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0496 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0235 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9837 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -179.9918 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.0315 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0995 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -179.0096 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 179.9402 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 1.0301 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0997 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -179.94 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 179.0098 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -1.03 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -0.4156 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 179.3156 -DE/DX = 0.0 ! ! D27 D(4,5,8,15) 89.4624 -DE/DX = 0.0 ! ! D28 D(4,5,8,16) -90.5503 -DE/DX = 0.0 ! ! D29 D(6,5,8,9) -179.3065 -DE/DX = 0.0 ! ! D30 D(6,5,8,10) 0.4247 -DE/DX = 0.0 ! ! D31 D(6,5,8,15) -89.4285 -DE/DX = 0.0 ! ! D32 D(6,5,8,16) 90.5588 -DE/DX = 0.0 ! ! D33 D(8,9,15,16) 35.2531 -DE/DX = 0.0 ! ! D34 D(16,9,15,10) -2.7041 -DE/DX = 0.0 ! ! D35 D(10,9,16,8) 31.9601 -DE/DX = 0.0 ! ! D36 D(15,9,16,10) 2.6685 -DE/DX = 0.0 ! ! D37 D(8,10,15,16) -35.2512 -DE/DX = 0.0 ! ! D38 D(16,10,15,9) 2.7056 -DE/DX = 0.0 ! ! D39 D(15,10,16,9) -2.6704 -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 0.410922D+01 0.104446D+02 0.348394D+02 x -0.339460D+01 -0.862820D+01 -0.287806D+02 y 0.132325D+01 0.336337D+01 0.112190D+02 z 0.190038D+01 0.483028D+01 0.161121D+02 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 0.242523D+03 0.359382D+02 0.399867D+02 aniso 0.167052D+03 0.247545D+02 0.275431D+02 xx 0.257837D+03 0.382075D+02 0.425115D+02 yx 0.339031D+02 0.502392D+01 0.558987D+01 yy 0.292478D+03 0.433407D+02 0.482230D+02 zx -0.655902D+02 -0.971946D+01 -0.108144D+02 zy -0.188606D+02 -0.279485D+01 -0.310969D+01 zz 0.177256D+03 0.262666D+02 0.292255D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00711257 -0.02124704 0.01778354 6 2.17172417 -0.86798200 1.23284116 6 4.50935799 -0.90761054 0.01854691 6 4.65916891 -0.07873605 -2.46183242 6 2.49802570 0.79047895 -3.74223249 6 0.16824680 0.80260523 -2.46258706 1 -1.51220142 1.46545978 -3.42650375 6 2.65961690 1.61141157 -6.33234962 1 4.43051001 1.58619875 -7.32494532 1 1.01105524 2.25758563 -7.32559570 1 6.46580709 -0.10021257 -3.42516886 1 6.17219357 -1.57573222 1.00255264 17 1.96587720 -1.91413834 4.37836841 1 -1.79943886 -0.01128079 1.00121867 17 1.84829996 -2.51755903 -8.73250821 53 3.71535738 6.98919881 -5.89147337 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.410922D+01 0.104446D+02 0.348394D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.410922D+01 0.104446D+02 0.348394D+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 0.242523D+03 0.359382D+02 0.399867D+02 aniso 0.167052D+03 0.247545D+02 0.275431D+02 xx 0.147103D+03 0.217983D+02 0.242539D+02 yx 0.332515D+02 0.492736D+01 0.548242D+01 yy 0.309812D+03 0.459094D+02 0.510811D+02 zx -0.604957D+01 -0.896453D+00 -0.997439D+00 zy -0.307847D+02 -0.456183D+01 -0.507572D+01 zz 0.270655D+03 0.401070D+02 0.446250D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\Gen\C7H6Cl2I1(1-)\ESSELMAN\07-Apr-202 5\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Fre q\\C7H6Cl2I(-1) SN2 TS 4-chlorobenzyl chloride iodide (acetone) Cs\\-1 ,1\C,-0.0118267174,-0.0081004327,0.0048634711\C,-0.0095183117,-0.00762 39373,1.398985311\C,1.1772877807,-0.0090195019,2.1304625042\C,2.383651 0509,-0.0097495134,1.4476923897\C,2.4170648352,-0.0086051996,0.0414834 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I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 27 minutes 20.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 44.9 seconds. File lengths (MBytes): RWF= 218 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 7 13:24:55 2025.