Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/240153/Gau-193873.inp" -scrdir="/scratch/webmo-1704971/240153/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 193874. 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; ------------------------------------------------------- C7H7ClI(-1) SN2 TS benzyl chloride bromide (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 H 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 1.39737 B2 1.39737 B3 1.38711 B4 1.40825 B5 1.38711 B6 1.08394 B7 1.43784 B8 1.07492 B9 1.07492 B10 1.08394 B11 1.08353 B12 1.08393 B13 1.08353 B14 4.94989 B15 5.25816 A1 120.26327 A2 119.95006 A3 120.39025 A4 119.95006 A5 120.28431 A6 120.4687 A7 120.95938 A8 120.95938 A9 120.28431 A10 120.01444 A11 119.86837 A12 120.01444 A13 101.38701 A14 101.76946 D1 0.02323 D2 0.08376 D3 -0.02323 D4 -179.91746 D5 -179.24609 D6 -0.55579 D7 179.60053 D8 179.91746 D9 -179.87522 D10 179.96284 D11 179.87522 D12 31.55583 D13 -33.33311 Add virtual bond connecting atoms Cl15 and C8 Dist= 4.88D+00. Add virtual bond connecting atoms Cl15 and H9 Dist= 5.07D+00. Add virtual bond connecting atoms Cl15 and H10 Dist= 5.07D+00. Add virtual bond connecting atoms I16 and C8 Dist= 5.54D+00. Add virtual bond connecting atoms I16 and H9 Dist= 5.66D+00. Add virtual bond connecting atoms I16 and H10 Dist= 5.66D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 estimate D2E/DX2 ! ! R2 R(1,6) 1.3871 estimate D2E/DX2 ! ! R3 R(1,14) 1.0835 estimate D2E/DX2 ! ! R4 R(2,3) 1.3974 estimate D2E/DX2 ! ! R5 R(2,13) 1.0839 estimate D2E/DX2 ! ! R6 R(3,4) 1.3871 estimate D2E/DX2 ! ! R7 R(3,12) 1.0835 estimate D2E/DX2 ! ! R8 R(4,5) 1.4083 estimate D2E/DX2 ! ! R9 R(4,11) 1.0839 estimate D2E/DX2 ! ! R10 R(5,6) 1.4083 estimate D2E/DX2 ! ! R11 R(5,8) 1.4378 estimate D2E/DX2 ! ! R12 R(6,7) 1.0839 estimate D2E/DX2 ! ! R13 R(8,9) 1.0749 estimate D2E/DX2 ! ! R14 R(8,10) 1.0749 estimate D2E/DX2 ! ! R15 R(8,15) 2.5821 estimate D2E/DX2 ! ! R16 R(8,16) 2.9326 estimate D2E/DX2 ! ! R17 R(9,15) 2.6848 estimate D2E/DX2 ! ! R18 R(9,16) 2.9969 estimate D2E/DX2 ! ! R19 R(10,15) 2.6848 estimate D2E/DX2 ! ! R20 R(10,16) 2.9969 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9501 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0144 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.0354 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2633 estimate D2E/DX2 ! ! A5 A(1,2,13) 119.8684 estimate D2E/DX2 ! ! A6 A(3,2,13) 119.8684 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9501 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0144 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.0354 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.3903 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.2843 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.3252 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.0558 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.4687 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.4687 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3903 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.2843 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.3252 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.9594 estimate D2E/DX2 ! ! A20 A(5,8,10) 120.9594 estimate D2E/DX2 ! ! A21 A(5,8,15) 102.5509 estimate D2E/DX2 ! ! A22 A(5,8,16) 103.6761 estimate D2E/DX2 ! ! A23 A(9,8,10) 118.0811 estimate D2E/DX2 ! ! A24 A(15,8,16) 153.773 estimate D2E/DX2 ! ! A25 A(15,9,16) 141.8931 estimate D2E/DX2 ! ! A26 A(15,10,16) 141.8931 estimate D2E/DX2 ! ! A27 A(9,15,10) 40.1592 estimate D2E/DX2 ! ! A28 A(9,16,10) 35.8259 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0232 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 179.9628 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 179.8752 estimate D2E/DX2 ! ! D4 D(14,1,2,13) -0.1387 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0838 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.9175 estimate D2E/DX2 ! ! D7 D(14,1,6,5) -179.9822 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.1841 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0232 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -179.8752 estimate D2E/DX2 ! ! D11 D(13,2,3,4) -179.9628 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.1387 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0838 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9175 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 179.9822 estimate D2E/DX2 ! ! D16 D(12,3,4,11) -0.1841 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.188 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -179.2461 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 179.9767 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.9186 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.188 estimate D2E/DX2 ! ! D22 D(4,5,6,7) -179.9767 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 179.2461 estimate D2E/DX2 ! ! D24 D(8,5,6,7) -0.9186 estimate D2E/DX2 ! ! D25 D(4,5,8,9) -0.5558 estimate D2E/DX2 ! ! D26 D(4,5,8,10) 179.6005 estimate D2E/DX2 ! ! D27 D(4,5,8,15) 89.5224 estimate D2E/DX2 ! ! D28 D(4,5,8,16) -90.4776 estimate D2E/DX2 ! ! D29 D(6,5,8,9) -179.6005 estimate D2E/DX2 ! ! D30 D(6,5,8,10) 0.5558 estimate D2E/DX2 ! ! D31 D(6,5,8,15) -89.5224 estimate D2E/DX2 ! ! D32 D(6,5,8,16) 90.4776 estimate D2E/DX2 ! ! D33 D(8,9,15,16) 37.2008 estimate D2E/DX2 ! ! D34 D(16,9,15,10) -4.639 estimate D2E/DX2 ! ! D35 D(10,9,16,8) 31.9393 estimate D2E/DX2 ! ! D36 D(15,9,16,10) 4.5789 estimate D2E/DX2 ! ! D37 D(8,10,15,16) -37.2008 estimate D2E/DX2 ! ! D38 D(16,10,15,9) 4.639 estimate D2E/DX2 ! ! D39 D(15,10,16,9) -4.5789 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 1.397370 3 6 0 1.206935 0.000000 2.101608 4 6 0 2.410779 0.000487 1.412531 5 6 0 2.425614 0.002759 0.004361 6 6 0 1.201875 0.000487 -0.692507 7 1 0 1.208198 0.001838 -1.776428 8 6 0 3.672396 -0.013039 -0.711655 9 1 0 4.610952 -0.017857 -0.187691 10 1 0 3.692847 -0.017857 -1.786367 11 1 0 3.350169 0.001838 1.953338 12 1 0 1.202230 -0.002043 3.185130 13 1 0 -0.939955 0.000228 1.937177 14 1 0 -0.938229 -0.002043 -0.542004 15 17 0 4.134927 -2.539432 -0.977282 16 53 0 4.300778 2.828642 -1.072528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397370 0.000000 3 C 2.423519 1.397370 0.000000 4 C 2.794119 2.410827 1.387108 0.000000 5 C 2.425620 2.797157 2.425620 1.408250 0.000000 6 C 1.387108 2.410827 2.794119 2.427475 1.408250 7 H 2.148358 3.395989 3.878037 3.408176 2.157154 8 C 3.740738 4.234932 3.740738 2.470633 1.437843 9 H 4.614805 4.875820 4.102261 2.720627 2.193857 10 H 4.102261 4.875820 4.614805 3.446300 2.193857 11 H 3.878037 3.395989 2.148358 1.083941 2.157154 12 H 3.404469 2.154402 1.083534 2.145391 3.407929 13 H 2.153177 1.083932 2.153177 3.391559 3.881088 14 H 1.083534 2.154402 3.404469 3.877637 3.407929 15 Cl 4.949891 5.402343 4.949891 3.890384 3.216848 16 I 5.258158 5.709492 5.258158 4.212609 3.558306 6 7 8 9 10 6 C 0.000000 7 H 1.083941 0.000000 8 C 2.470633 2.684444 0.000000 9 H 3.446300 3.755424 1.074918 0.000000 10 H 2.720627 2.484747 1.074918 1.843551 0.000000 11 H 3.408176 4.301069 2.684444 2.484747 3.755424 12 H 3.877637 4.961563 4.613759 4.795368 5.560504 13 H 3.391559 4.290155 5.318860 5.943733 5.943733 14 H 2.145391 2.476079 4.613759 5.560504 4.795368 15 Cl 3.890384 3.957580 2.582084 2.684846 2.684846 16 I 4.212609 4.248570 2.932617 2.996949 2.996949 11 12 13 14 15 11 H 0.000000 12 H 2.476079 0.000000 13 H 4.290155 2.479183 0.000000 14 H 4.961563 4.298033 2.479183 0.000000 15 Cl 3.957580 5.689001 6.379528 5.689001 0.000000 16 I 4.248570 5.978414 6.672595 5.978414 5.371481 16 16 I 0.000000 Stoichiometry C7H7ClI(1-) Framework group CS[SG(C3HClI),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 0.895233 2.947345 1.211760 2 6 0 0.894989 3.643247 0.000000 3 6 0 0.895233 2.947345 -1.211760 4 6 0 0.895233 1.560238 -1.213738 5 6 0 0.893212 0.846091 0.000000 6 6 0 0.895233 1.560238 1.213738 7 1 0 0.894074 1.014951 2.150535 8 6 0 0.909515 -0.591660 -0.000000 9 1 0 0.914527 -1.144609 -0.921776 10 1 0 0.914527 -1.144609 0.921776 11 1 0 0.894074 1.014951 -2.150535 12 1 0 0.897086 3.491029 -2.149017 13 1 0 0.894379 4.727179 0.000000 14 1 0 0.897086 3.491029 2.149017 15 17 0 3.436096 -1.124151 0.000000 16 53 0 -1.931911 -1.317291 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8475022 0.3927378 0.2970640 General basis read from cards: (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 160 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 256 basis functions, 422 primitive gaussians, 269 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 785.6966376276 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 0.895233 2.947345 1.211760 2 C 2 1.9255 1.100 0.894989 3.643247 0.000000 3 C 3 1.9255 1.100 0.895233 2.947345 -1.211760 4 C 4 1.9255 1.100 0.895233 1.560238 -1.213738 5 C 5 1.9255 1.100 0.893212 0.846091 0.000000 6 C 6 1.9255 1.100 0.895233 1.560238 1.213738 7 H 7 1.4430 1.100 0.894074 1.014951 2.150535 8 C 8 1.9255 1.100 0.909515 -0.591660 0.000000 9 H 9 1.4430 1.100 0.914527 -1.144609 -0.921776 10 H 10 1.4430 1.100 0.914527 -1.144609 0.921776 11 H 11 1.4430 1.100 0.894074 1.014951 -2.150535 12 H 12 1.4430 1.100 0.897086 3.491029 -2.149017 13 H 13 1.4430 1.100 0.894379 4.727179 0.000000 14 H 14 1.4430 1.100 0.897086 3.491029 2.149017 15 Cl 15 1.9735 1.100 3.436096 -1.124151 0.000000 16 I 16 2.2500 1.100 -1.931911 -1.317291 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 256 RedAO= T EigKep= 1.90D-04 NBF= 160 96 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 160 96 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') 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') 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= 8207148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 401. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 999 185. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 968 193. EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.02964 SCF Done: E(RB3LYP) = -7650.96090785 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0004 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- **********-176.23126-165.63375-165.63313-165.63312 Alpha occ. eigenvalues -- -101.46077 -35.72741 -31.21773 -31.21597 -31.21596 Alpha occ. eigenvalues -- -22.86905 -22.86862 -22.86861 -22.86739 -22.86739 Alpha occ. eigenvalues -- -10.23926 -10.19825 -10.18997 -10.18916 -10.18914 Alpha occ. eigenvalues -- -10.18400 -10.18397 -9.37437 -7.13453 -7.13168 Alpha occ. eigenvalues -- -7.13165 -6.27617 -4.68161 -4.67739 -4.67734 Alpha occ. eigenvalues -- -1.94796 -1.94673 -1.94668 -1.94310 -1.94310 Alpha occ. eigenvalues -- -0.87591 -0.79441 -0.76183 -0.72142 -0.68928 Alpha occ. eigenvalues -- -0.62077 -0.59825 -0.56957 -0.52664 -0.48749 Alpha occ. eigenvalues -- -0.47448 -0.43626 -0.43394 -0.42124 -0.39213 Alpha occ. eigenvalues -- -0.36662 -0.35452 -0.31796 -0.27051 -0.26063 Alpha occ. eigenvalues -- -0.25711 -0.25080 -0.22818 -0.22800 -0.22561 Alpha virt. eigenvalues -- -0.10135 -0.01927 0.01289 0.05026 0.07663 Alpha virt. eigenvalues -- 0.07759 0.10608 0.11217 0.14223 0.14265 Alpha virt. eigenvalues -- 0.14458 0.20308 0.20895 0.21975 0.22637 Alpha virt. eigenvalues -- 0.26771 0.27027 0.27194 0.28710 0.28779 Alpha virt. eigenvalues -- 0.30729 0.31488 0.32050 0.32324 0.33136 Alpha virt. eigenvalues -- 0.38367 0.39343 0.39777 0.40670 0.41793 Alpha virt. eigenvalues -- 0.42066 0.43249 0.43973 0.44315 0.45280 Alpha virt. eigenvalues -- 0.45393 0.46426 0.46822 0.50192 0.50829 Alpha virt. eigenvalues -- 0.51808 0.53481 0.58741 0.59601 0.59699 Alpha virt. eigenvalues -- 0.60105 0.61181 0.61716 0.62764 0.64656 Alpha virt. eigenvalues -- 0.66572 0.72153 0.72263 0.73601 0.74454 Alpha virt. eigenvalues -- 0.75343 0.78950 0.81758 0.83362 0.85053 Alpha virt. eigenvalues -- 0.85331 0.90692 0.91253 0.94579 0.95776 Alpha virt. eigenvalues -- 0.95942 0.97397 0.98359 0.98773 1.04770 Alpha virt. eigenvalues -- 1.05265 1.06005 1.07192 1.07861 1.12492 Alpha virt. eigenvalues -- 1.13954 1.16335 1.24474 1.30156 1.32158 Alpha virt. eigenvalues -- 1.33543 1.39825 1.40145 1.41117 1.43453 Alpha virt. eigenvalues -- 1.46641 1.49268 1.51311 1.53664 1.54217 Alpha virt. eigenvalues -- 1.54494 1.55767 1.59035 1.64227 1.64761 Alpha virt. eigenvalues -- 1.69924 1.73604 1.74833 1.76538 1.79508 Alpha virt. eigenvalues -- 1.82616 1.83065 1.86266 1.87616 1.89895 Alpha virt. eigenvalues -- 1.90220 1.90699 1.92246 1.96053 2.00651 Alpha virt. eigenvalues -- 2.07545 2.07807 2.08095 2.08322 2.17022 Alpha virt. eigenvalues -- 2.19731 2.20511 2.24839 2.26600 2.29683 Alpha virt. eigenvalues -- 2.30791 2.32262 2.35550 2.37198 2.45018 Alpha virt. eigenvalues -- 2.52359 2.55867 2.58417 2.59311 2.60993 Alpha virt. eigenvalues -- 2.61582 2.64196 2.65107 2.66770 2.68138 Alpha virt. eigenvalues -- 2.70836 2.70908 2.74918 2.81112 2.83754 Alpha virt. eigenvalues -- 2.84035 2.90501 2.90567 2.96188 3.04610 Alpha virt. eigenvalues -- 3.07524 3.14346 3.27892 3.30952 3.33788 Alpha virt. eigenvalues -- 3.45516 3.46372 3.56180 3.64020 3.74987 Alpha virt. eigenvalues -- 3.96035 4.01008 4.02892 4.02892 4.05745 Alpha virt. eigenvalues -- 4.05887 4.10701 4.11542 4.17736 4.23063 Alpha virt. eigenvalues -- 4.33455 4.81883 6.04389 6.04429 6.10768 Alpha virt. eigenvalues -- 9.49643 23.51990 23.84936 23.91165 23.93656 Alpha virt. eigenvalues -- 24.04003 24.09673 24.17679 25.50890 25.51623 Alpha virt. eigenvalues -- 25.77631 27.69929 28.39671 28.39749 28.44061 Alpha virt. eigenvalues -- 28.60827 28.60846 28.61787 28.61818 28.67722 Alpha virt. eigenvalues -- 127.94747 127.94808 127.98420 151.53053 215.43407 Alpha virt. eigenvalues -- 1901.66565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.862745 0.499668 -0.056240 -0.034391 -0.050246 0.530081 2 C 0.499668 4.889152 0.499668 -0.059407 -0.038506 -0.059407 3 C -0.056240 0.499668 4.862745 0.530081 -0.050246 -0.034391 4 C -0.034391 -0.059407 0.530081 4.842679 0.489941 -0.056021 5 C -0.050246 -0.038506 -0.050246 0.489941 5.033208 0.489941 6 C 0.530081 -0.059407 -0.034391 -0.056021 0.489941 4.842679 7 H -0.035605 0.007294 -0.000744 0.006632 -0.044148 0.420349 8 C 0.004408 0.000121 0.004408 -0.055251 0.383639 -0.055251 9 H -0.000198 -0.000003 0.000375 -0.003106 -0.034266 0.005130 10 H 0.000375 -0.000003 -0.000198 0.005130 -0.034266 -0.003106 11 H -0.000744 0.007294 -0.035605 0.420349 -0.044148 0.006632 12 H 0.006779 -0.041080 0.420134 -0.040315 0.007797 -0.000430 13 H -0.039998 0.418465 -0.039998 0.007205 -0.000578 0.007205 14 H 0.420134 -0.041080 0.006779 -0.000430 0.007797 -0.040315 15 Cl -0.000678 0.000255 -0.000678 -0.005975 -0.044725 -0.005975 16 I -0.000681 0.000445 -0.000681 -0.007872 -0.031209 -0.007872 7 8 9 10 11 12 1 C -0.035605 0.004408 -0.000198 0.000375 -0.000744 0.006779 2 C 0.007294 0.000121 -0.000003 -0.000003 0.007294 -0.041080 3 C -0.000744 0.004408 0.000375 -0.000198 -0.035605 0.420134 4 C 0.006632 -0.055251 -0.003106 0.005130 0.420349 -0.040315 5 C -0.044148 0.383639 -0.034266 -0.034266 -0.044148 0.007797 6 C 0.420349 -0.055251 0.005130 -0.003106 0.006632 -0.000430 7 H 0.538873 -0.006726 0.000034 0.002103 -0.000251 0.000059 8 C -0.006726 4.935069 0.418726 0.418726 -0.006726 -0.000343 9 H 0.000034 0.418726 0.475719 -0.019810 0.002103 -0.000011 10 H 0.002103 0.418726 -0.019810 0.475719 0.000034 0.000014 11 H -0.000251 -0.006726 0.002103 0.000034 0.538873 -0.007463 12 H 0.000059 -0.000343 -0.000011 0.000014 -0.007463 0.541573 13 H -0.000269 0.000035 -0.000002 -0.000002 -0.000269 -0.007088 14 H -0.007463 -0.000343 0.000014 -0.000011 0.000059 -0.000295 15 Cl 0.000904 0.063234 -0.028427 -0.028427 0.000904 -0.000005 16 I 0.001000 0.068725 -0.023138 -0.023138 0.001000 -0.000005 13 14 15 16 1 C -0.039998 0.420134 -0.000678 -0.000681 2 C 0.418465 -0.041080 0.000255 0.000445 3 C -0.039998 0.006779 -0.000678 -0.000681 4 C 0.007205 -0.000430 -0.005975 -0.007872 5 C -0.000578 0.007797 -0.044725 -0.031209 6 C 0.007205 -0.040315 -0.005975 -0.007872 7 H -0.000269 -0.007463 0.000904 0.001000 8 C 0.000035 -0.000343 0.063234 0.068725 9 H -0.000002 0.000014 -0.028427 -0.023138 10 H -0.000002 -0.000011 -0.028427 -0.023138 11 H -0.000269 0.000059 0.000904 0.001000 12 H -0.007088 -0.000295 -0.000005 -0.000005 13 H 0.538167 -0.007088 0.000001 0.000003 14 H -0.007088 0.541573 -0.000005 -0.000005 15 Cl 0.000001 -0.000005 17.781703 0.007545 16 I 0.000003 -0.000005 0.007545 53.706821 Mulliken charges: 1 1 C -0.105409 2 C -0.082875 3 C -0.105409 4 C -0.039247 5 C -0.039986 6 C -0.039247 7 H 0.117959 8 C -0.172449 9 H 0.206859 10 H 0.206859 11 H 0.117959 12 H 0.120681 13 H 0.124211 14 H 0.120681 15 Cl -0.739652 16 I -0.690937 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015272 2 C 0.041336 3 C 0.015272 4 C 0.078712 5 C -0.039986 6 C 0.078712 8 C 0.241270 15 Cl -0.739652 16 I -0.690937 Electronic spatial extent (au): = 3371.4570 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7702 Y= 9.5480 Z= -0.0000 Tot= 10.2655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -147.7431 YY= -88.4764 ZZ= -82.1398 XY= 6.2352 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6233 YY= 17.6433 ZZ= 23.9800 XY= 6.2352 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -221.4256 YYY= 20.5600 ZZZ= 0.0000 XYY= -21.9445 XXY= 43.5941 XXZ= 0.0000 XZZ= -20.9261 YZZ= -2.2600 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2728.4646 YYYY= -1702.5418 ZZZZ= -344.6745 XXXY= -144.5497 XXXZ= -0.0000 YYYX= -220.1116 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -773.8959 XXZZ= -428.4068 YYZZ= -342.5620 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -79.0541 N-N= 7.856966376276D+02 E-N=-1.974218631087D+04 KE= 7.647786248242D+03 Symmetry A' KE= 6.335040385302D+03 Symmetry A" KE= 1.312745862940D+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 -0.000078950 -0.000182103 0.000095716 2 6 0.000055916 0.000070073 -0.000032112 3 6 -0.000122460 -0.000182103 0.000019952 4 6 0.000008670 0.000066263 -0.000074032 5 6 -0.000089170 0.000055369 0.000051209 6 6 0.000068312 0.000066263 0.000029822 7 1 -0.000012329 -0.000047687 -0.000018550 8 6 -0.000001060 0.000020254 0.000000608 9 1 -0.000017030 -0.000016131 -0.000049984 10 1 0.000034590 -0.000016131 0.000039900 11 1 0.000009809 -0.000047687 0.000019997 12 1 0.000016944 0.000065398 0.000002508 13 1 0.000011072 -0.000008634 -0.000006359 14 1 0.000006373 0.000065398 -0.000015899 15 17 -0.000009323 0.000056554 0.000005354 16 53 0.000118634 0.000034905 -0.000068131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182103 RMS 0.000061979 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000269902 RMS 0.000056584 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 --- 0.01588 0.01738 0.01760 0.01803 0.02007 Eigenvalues --- 0.02101 0.02121 0.02121 0.02124 0.02167 Eigenvalues --- 0.02167 0.02200 0.02205 0.02669 0.03379 Eigenvalues --- 0.08457 0.12063 0.15086 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18972 0.22000 Eigenvalues --- 0.22000 0.23469 0.24996 0.31527 0.33144 Eigenvalues --- 0.35522 0.35522 0.35523 0.35571 0.35571 Eigenvalues --- 0.39883 0.41105 0.42041 0.45089 0.45325 Eigenvalues --- 0.46625 0.47826 Eigenvectors required to have negative eigenvalues: D26 D30 D28 D27 D32 1 -0.35355 -0.35355 -0.35355 -0.35355 -0.35355 D31 D25 D29 R20 D20 1 -0.35355 -0.35355 -0.35355 0.00000 0.00000 RFO step: Lambda0=1.588160282D-02 Lambda=-3.47401633D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00355991 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 1.27D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64065 -0.00006 0.00000 -0.00013 -0.00019 2.64045 R2 2.62125 0.00006 0.00000 0.00013 0.00035 2.62160 R3 2.04758 0.00000 0.00000 0.00001 -0.00005 2.04753 R4 2.64065 -0.00006 0.00000 -0.00013 -0.00019 2.64045 R5 2.04833 -0.00001 0.00000 -0.00004 -0.00004 2.04830 R6 2.62125 0.00006 0.00000 0.00013 0.00035 2.62160 R7 2.04758 0.00000 0.00000 0.00001 -0.00005 2.04753 R8 2.66121 -0.00001 0.00000 -0.00002 -0.00017 2.66104 R9 2.04835 0.00002 0.00000 0.00005 0.00015 2.04850 R10 2.66121 -0.00001 0.00000 -0.00002 -0.00017 2.66104 R11 2.71713 0.00014 0.00000 0.00036 0.00036 2.71749 R12 2.04835 0.00002 0.00000 0.00005 0.00015 2.04850 R13 2.03130 0.00000 0.00000 -0.00008 -0.00028 2.03102 R14 2.03130 -0.00000 0.00000 -0.00008 -0.00028 2.03102 R15 4.87943 -0.00011 0.00000 -0.00106 -0.00107 4.87836 R16 5.54184 0.00014 0.00000 0.00199 0.00198 5.54382 R17 5.07362 0.00002 0.00000 -0.00037 -0.00432 5.06931 R18 5.66341 -0.00004 0.00000 0.00026 0.00406 5.66747 R19 5.07362 0.00002 0.00000 -0.00037 -0.00432 5.06931 R20 5.66341 -0.00004 0.00000 0.00026 0.00406 5.66747 A1 2.09352 -0.00000 0.00000 -0.00002 -0.00009 2.09343 A2 2.09465 0.00002 0.00000 0.00012 0.00027 2.09492 A3 2.09501 -0.00002 0.00000 -0.00010 -0.00023 2.09479 A4 2.09899 0.00001 0.00000 0.00001 0.00007 2.09906 A5 2.09210 -0.00000 0.00000 -0.00001 -0.00004 2.09206 A6 2.09210 -0.00000 0.00000 -0.00001 -0.00004 2.09206 A7 2.09352 -0.00000 0.00000 -0.00002 -0.00009 2.09343 A8 2.09465 0.00002 0.00000 0.00012 0.00027 2.09492 A9 2.09501 -0.00002 0.00000 -0.00010 -0.00023 2.09479 A10 2.10121 0.00002 0.00000 0.00010 0.00012 2.10132 A11 2.09936 -0.00002 0.00000 -0.00013 -0.00037 2.09899 A12 2.08262 0.00000 0.00000 0.00003 0.00022 2.08283 A13 2.07792 -0.00004 0.00000 -0.00017 -0.00014 2.07777 A14 2.10258 0.00002 0.00000 0.00006 0.00007 2.10264 A15 2.10258 0.00002 0.00000 0.00006 0.00007 2.10264 A16 2.10121 0.00002 0.00000 0.00010 0.00012 2.10132 A17 2.09936 -0.00002 0.00000 -0.00013 -0.00037 2.09899 A18 2.08262 0.00000 0.00000 0.00003 0.00022 2.08283 A19 2.11114 0.00003 0.00000 0.00015 0.00023 2.11137 A20 2.11114 0.00003 0.00000 0.00015 0.00023 2.11137 A21 1.78985 -0.00024 0.00000 -0.00091 -0.00091 1.78894 A22 1.80949 0.00027 0.00000 0.00175 0.00176 1.81124 A23 2.06090 -0.00006 0.00000 -0.00029 -0.00045 2.06045 A24 2.68385 -0.00003 0.00000 -0.00084 -0.00084 2.68300 A25 2.47650 0.00001 0.00000 0.00002 0.00005 2.47655 A26 2.47650 0.00001 0.00000 0.00002 0.00005 2.47655 A27 0.70091 -0.00001 0.00000 -0.00004 0.00042 0.70133 A28 0.62528 -0.00001 0.00000 -0.00011 -0.00064 0.62464 D1 -0.00041 -0.00003 0.00000 -0.00130 -0.00758 -0.00798 D2 3.14094 -0.00001 0.00000 -0.00056 -0.00371 3.13724 D3 3.13941 0.00001 0.00000 0.00034 0.00435 -3.13942 D4 -0.00242 0.00002 0.00000 0.00108 0.00822 0.00580 D5 -0.00146 0.00002 0.00000 0.00085 0.00714 0.00568 D6 -3.14015 -0.00002 0.00000 -0.00120 -0.00526 3.13777 D7 -3.14128 -0.00002 0.00000 -0.00078 -0.00479 3.13712 D8 0.00321 -0.00006 0.00000 -0.00283 -0.01718 -0.01397 D9 0.00041 0.00003 0.00000 0.00130 0.00758 0.00798 D10 -3.13941 -0.00001 0.00000 -0.00034 -0.00435 3.13942 D11 -3.14094 0.00001 0.00000 0.00056 0.00371 -3.13724 D12 0.00242 -0.00002 0.00000 -0.00108 -0.00822 -0.00580 D13 0.00146 -0.00002 0.00000 -0.00085 -0.00714 -0.00568 D14 3.14015 0.00002 0.00000 0.00120 0.00526 -3.13777 D15 3.14128 0.00002 0.00000 0.00078 0.00479 -3.13712 D16 -0.00321 0.00006 0.00000 0.00283 0.01718 0.01397 D17 -0.00328 0.00001 0.00000 0.00040 0.00663 0.00335 D18 -3.12843 0.00008 0.00000 0.00403 0.00719 -3.12124 D19 3.14119 -0.00003 0.00000 -0.00163 -0.00565 3.13554 D20 0.01603 0.00003 0.00000 0.00201 -0.00509 0.01094 D21 0.00328 -0.00001 0.00000 -0.00040 -0.00663 -0.00335 D22 -3.14119 0.00003 0.00000 0.00163 0.00565 -3.13554 D23 3.12843 -0.00008 0.00000 -0.00403 -0.00719 3.12124 D24 -0.01603 -0.00003 0.00000 -0.00201 0.00509 -0.01094 D25 -0.00970 0.00003 0.00000 0.00220 0.00220 -0.00750 D26 3.13462 -0.00010 0.00000 0.00194 -0.00277 3.13185 D27 1.56246 -0.00003 0.00000 0.00207 -0.00028 1.56218 D28 -1.57913 -0.00003 0.00000 0.00207 -0.00028 -1.57942 D29 -3.13462 0.00010 0.00000 0.00589 0.00277 -3.13185 D30 0.00970 -0.00003 0.00000 0.00562 -0.00220 0.00750 D31 -1.56246 0.00003 0.00000 0.00576 0.00028 -1.56218 D32 1.57913 0.00003 0.00000 0.00576 0.00028 1.57942 D33 0.64928 0.00006 0.00000 0.00146 0.00111 0.65039 D34 -0.08097 -0.00002 0.00000 -0.00123 -0.00116 -0.08213 D35 0.55745 0.00001 0.00000 -0.00003 0.00045 0.55789 D36 0.07992 0.00002 0.00000 0.00121 0.00113 0.08105 D37 -0.64928 -0.00006 0.00000 -0.00146 -0.00111 -0.65039 D38 0.08097 0.00002 0.00000 0.00123 0.00116 0.08213 D39 -0.07992 -0.00002 0.00000 -0.00121 -0.00113 -0.08105 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.014329 0.001800 NO RMS Displacement 0.002932 0.001200 NO Predicted change in Energy= 1.028151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000316 -0.003254 0.000258 2 6 0 -0.000269 -0.002140 1.397524 3 6 0 1.206553 -0.003254 2.101750 4 6 0 2.410511 0.004120 1.412538 5 6 0 2.425448 0.005851 0.004456 6 6 0 1.201734 0.004120 -0.692279 7 1 0 1.207748 -0.000280 -1.776271 8 6 0 3.672378 -0.011730 -0.711644 9 1 0 4.610895 -0.019524 -0.187947 10 1 0 3.693039 -0.019524 -1.786189 11 1 0 3.349807 -0.000280 1.953648 12 1 0 1.202115 -0.000348 3.185245 13 1 0 -0.940207 -0.003814 1.937322 14 1 0 -0.938387 -0.000348 -0.541962 15 17 0 4.130097 -2.538708 -0.974508 16 53 0 4.308360 2.828783 -1.076883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397267 0.000000 3 C 2.423386 1.397267 0.000000 4 C 2.794043 2.410835 1.387294 0.000000 5 C 2.425784 2.797286 2.425784 1.408162 0.000000 6 C 1.387294 2.410835 2.794043 2.427221 1.408162 7 H 2.148367 3.395922 3.878023 3.408103 2.157272 8 C 3.741063 4.235212 3.741063 2.470771 1.438034 9 H 4.615079 4.876152 4.102746 2.720993 2.194047 10 H 4.102746 4.876152 4.615079 3.446345 2.194047 11 H 3.878023 3.395922 2.148367 1.084018 2.157272 12 H 3.404408 2.154455 1.083508 2.145398 3.407932 13 H 2.153047 1.083913 2.153047 3.391574 3.881198 14 H 1.083508 2.154455 3.404408 3.877527 3.407932 15 Cl 4.943582 5.396354 4.943582 3.888565 3.215428 16 I 5.267386 5.718488 5.267386 4.216370 3.561404 6 7 8 9 10 6 C 0.000000 7 H 1.084018 0.000000 8 C 2.470771 2.684765 0.000000 9 H 3.446345 3.755603 1.074772 0.000000 10 H 2.720993 2.485386 1.074772 1.843050 0.000000 11 H 3.408103 4.301246 2.684765 2.485386 3.755603 12 H 3.877527 4.961520 4.613901 4.795684 5.560596 13 H 3.391574 4.290046 5.319118 5.944051 5.944051 14 H 2.145398 2.475766 4.613901 5.560596 4.795684 15 Cl 3.888565 3.953045 2.581516 2.682561 2.682561 16 I 4.216370 4.255178 2.933665 2.999098 2.999098 11 12 13 14 15 11 H 0.000000 12 H 2.475766 0.000000 13 H 4.290046 2.479287 0.000000 14 H 4.961520 4.298119 2.479287 0.000000 15 Cl 3.953045 5.685060 6.372788 5.685060 0.000000 16 I 4.255178 5.984855 6.682551 5.984855 5.371427 16 16 I 0.000000 Stoichiometry C7H7ClI(1-) Framework group CS[SG(C3HClI),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 0.884077 2.955169 1.211693 2 6 0 0.879265 3.650965 0.000000 3 6 0 0.884077 2.955169 -1.211693 4 6 0 0.884077 1.567877 -1.213610 5 6 0 0.886142 0.853687 0.000000 6 6 0 0.884077 1.567877 1.213610 7 1 0 0.891373 1.022854 2.150623 8 6 0 0.911365 -0.584126 -0.000000 9 1 0 0.922099 -1.137127 -0.921525 10 1 0 0.922099 -1.137127 0.921525 11 1 0 0.891373 1.022854 -2.150623 12 1 0 0.878282 3.498585 -2.149059 13 1 0 0.875177 4.734869 0.000000 14 1 0 0.878282 3.498585 2.149059 15 17 0 3.441114 -1.098516 0.000000 16 53 0 -1.925209 -1.332612 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8494142 0.3916835 0.2966902 Basis read from rwf: (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 160 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 256 basis functions, 422 primitive gaussians, 269 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 785.4300770897 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 0.884077 2.955169 1.211693 2 C 2 1.9255 1.100 0.879265 3.650965 0.000000 3 C 3 1.9255 1.100 0.884077 2.955169 -1.211693 4 C 4 1.9255 1.100 0.884077 1.567877 -1.213610 5 C 5 1.9255 1.100 0.886142 0.853687 0.000000 6 C 6 1.9255 1.100 0.884077 1.567877 1.213610 7 H 7 1.4430 1.100 0.891373 1.022854 2.150623 8 C 8 1.9255 1.100 0.911365 -0.584126 0.000000 9 H 9 1.4430 1.100 0.922099 -1.137127 -0.921525 10 H 10 1.4430 1.100 0.922099 -1.137127 0.921525 11 H 11 1.4430 1.100 0.891373 1.022854 -2.150623 12 H 12 1.4430 1.100 0.878282 3.498585 -2.149059 13 H 13 1.4430 1.100 0.875177 4.734869 0.000000 14 H 14 1.4430 1.100 0.878282 3.498585 2.149059 15 Cl 15 1.9735 1.100 3.441114 -1.098516 0.000000 16 I 16 2.2500 1.100 -1.925209 -1.332612 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 256 RedAO= T EigKep= 1.90D-04 NBF= 160 96 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 160 96 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240153/Gau-193874.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 -0.000000 -0.000000 -0.003161 Ang= -0.36 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (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') 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= 8167500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 710 406. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 966 192. Error on total polarization charges = 0.02963 SCF Done: E(RB3LYP) = -7650.96089923 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0004 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 0.000096689 0.000986867 -0.000040022 2 6 -0.000026604 -0.000458888 0.000015278 3 6 0.000083296 0.000986867 -0.000063342 4 6 -0.000038618 -0.001000811 0.000126261 5 6 0.000041339 0.000412313 -0.000023741 6 6 -0.000128516 -0.001000811 -0.000030277 7 1 0.000012195 0.000336162 0.000029734 8 6 -0.000149869 -0.000151113 0.000086069 9 1 0.000055844 0.000126437 0.000040011 10 1 -0.000006414 0.000126437 -0.000068398 11 1 -0.000019536 0.000336162 -0.000025518 12 1 -0.000002004 -0.000313620 0.000016842 13 1 -0.000005199 0.000021410 0.000002986 14 1 -0.000015557 -0.000313620 -0.000006757 15 17 0.000014633 -0.000012770 -0.000008404 16 53 0.000088320 -0.000081020 -0.000050722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000811 RMS 0.000320448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307037 RMS 0.000084348 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 --- 0.01588 0.01638 0.01738 0.01802 0.01905 Eigenvalues --- 0.02014 0.02101 0.02122 0.02149 0.02156 Eigenvalues --- 0.02167 0.02200 0.02451 0.02695 0.03387 Eigenvalues --- 0.08457 0.12054 0.15086 0.15992 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.18893 0.21999 Eigenvalues --- 0.22000 0.23469 0.24996 0.31527 0.33144 Eigenvalues --- 0.35522 0.35522 0.35523 0.35571 0.35571 Eigenvalues --- 0.39883 0.41105 0.42041 0.45089 0.45323 Eigenvalues --- 0.46625 0.47822 Eigenvectors required to have negative eigenvalues: D25 D29 D27 D28 D31 1 0.35355 0.35355 0.35355 0.35355 0.35355 D32 D26 D30 R18 R20 1 0.35355 0.35355 0.35355 0.00000 0.00000 RFO step: Lambda0=1.588160282D-02 Lambda=-2.32523144D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00741568 RMS(Int)= 0.00003750 Iteration 2 RMS(Cart)= 0.00002619 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000571 ClnCor: largest displacement from symmetrization is 3.73D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64045 0.00002 0.00000 0.00006 0.00026 2.64071 R2 2.62160 -0.00008 0.00000 -0.00021 -0.00074 2.62086 R3 2.04753 0.00002 0.00000 0.00005 0.00046 2.04799 R4 2.64045 0.00002 0.00000 0.00006 0.00026 2.64071 R5 2.04830 0.00001 0.00000 0.00000 0.00000 2.04830 R6 2.62160 -0.00008 0.00000 -0.00021 -0.00074 2.62086 R7 2.04753 0.00002 0.00000 0.00005 0.00046 2.04799 R8 2.66104 0.00005 0.00000 0.00014 0.00056 2.66160 R9 2.04850 -0.00003 0.00000 -0.00009 -0.00011 2.04839 R10 2.66104 0.00005 0.00000 0.00014 0.00056 2.66160 R11 2.71749 0.00000 0.00000 0.00000 0.00000 2.71749 R12 2.04850 -0.00003 0.00000 -0.00009 -0.00011 2.04839 R13 2.03102 0.00008 0.00000 0.00018 0.00076 2.03179 R14 2.03102 0.00008 0.00000 0.00018 0.00076 2.03179 R15 4.87836 -0.00009 0.00000 -0.00032 -0.00043 4.87793 R16 5.54382 0.00008 0.00000 0.00037 0.00025 5.54407 R17 5.06931 0.00005 0.00000 0.00349 0.01493 5.08424 R18 5.66747 -0.00007 0.00000 -0.00351 -0.01486 5.65261 R19 5.06931 0.00005 0.00000 0.00349 0.01493 5.08424 R20 5.66747 -0.00007 0.00000 -0.00351 -0.01486 5.65261 A1 2.09343 0.00001 0.00000 0.00008 0.00020 2.09363 A2 2.09492 -0.00001 0.00000 -0.00011 -0.00078 2.09414 A3 2.09479 -0.00000 0.00000 0.00012 0.00023 2.09502 A4 2.09906 -0.00000 0.00000 -0.00005 -0.00025 2.09880 A5 2.09206 0.00000 0.00000 0.00003 0.00011 2.09218 A6 2.09206 0.00000 0.00000 0.00003 0.00011 2.09218 A7 2.09343 0.00001 0.00000 0.00008 0.00020 2.09363 A8 2.09492 -0.00001 0.00000 -0.00011 -0.00078 2.09414 A9 2.09479 -0.00000 0.00000 0.00012 0.00023 2.09502 A10 2.10132 -0.00001 0.00000 -0.00001 -0.00013 2.10119 A11 2.09899 0.00002 0.00000 0.00023 0.00065 2.09964 A12 2.08283 -0.00001 0.00000 -0.00014 -0.00089 2.08194 A13 2.07777 0.00000 0.00000 -0.00003 -0.00017 2.07760 A14 2.10264 -0.00000 0.00000 -0.00001 -0.00004 2.10261 A15 2.10264 -0.00000 0.00000 -0.00001 -0.00004 2.10261 A16 2.10132 -0.00001 0.00000 -0.00001 -0.00013 2.10119 A17 2.09899 0.00002 0.00000 0.00023 0.00065 2.09964 A18 2.08283 -0.00001 0.00000 -0.00014 -0.00089 2.08194 A19 2.11137 0.00001 0.00000 -0.00006 -0.00030 2.11106 A20 2.11137 0.00001 0.00000 -0.00006 -0.00030 2.11106 A21 1.78894 -0.00011 0.00000 -0.00005 -0.00004 1.78889 A22 1.81124 0.00016 0.00000 0.00024 0.00024 1.81149 A23 2.06045 -0.00002 0.00000 0.00013 0.00050 2.06095 A24 2.68300 -0.00004 0.00000 -0.00019 -0.00020 2.68280 A25 2.47655 -0.00003 0.00000 -0.00006 -0.00017 2.47639 A26 2.47655 -0.00002 0.00000 -0.00006 -0.00017 2.47639 A27 0.70133 0.00002 0.00000 -0.00041 -0.00177 0.69957 A28 0.62464 0.00003 0.00000 0.00048 0.00204 0.62668 D1 -0.00798 0.00018 0.00000 0.00649 0.02494 0.01696 D2 3.13724 0.00011 0.00000 0.00345 0.01270 -3.13324 D3 -3.13942 -0.00006 0.00000 -0.00361 -0.01539 3.12837 D4 0.00580 -0.00012 0.00000 -0.00665 -0.02762 -0.02183 D5 0.00568 -0.00016 0.00000 -0.00639 -0.02487 -0.01919 D6 3.13777 0.00007 0.00000 0.00379 0.01574 -3.12967 D7 3.13712 0.00007 0.00000 0.00371 0.01547 -3.13059 D8 -0.01397 0.00031 0.00000 0.01389 0.05608 0.04211 D9 0.00798 -0.00018 0.00000 -0.00649 -0.02494 -0.01696 D10 3.13942 0.00006 0.00000 0.00361 0.01539 -3.12837 D11 -3.13724 -0.00011 0.00000 -0.00345 -0.01270 3.13324 D12 -0.00580 0.00012 0.00000 0.00665 0.02762 0.02183 D13 -0.00568 0.00016 0.00000 0.00639 0.02487 0.01919 D14 -3.13777 -0.00007 0.00000 -0.00379 -0.01574 3.12967 D15 -3.13712 -0.00007 0.00000 -0.00371 -0.01547 3.13059 D16 0.01397 -0.00031 0.00000 -0.01389 -0.05608 -0.04211 D17 0.00335 -0.00014 0.00000 -0.00623 -0.02454 -0.02119 D18 -3.12124 -0.00010 0.00000 -0.00327 -0.01255 -3.13379 D19 3.13554 0.00009 0.00000 0.00386 0.01567 -3.13198 D20 0.01094 0.00013 0.00000 0.00682 0.02766 0.03860 D21 -0.00335 0.00014 0.00000 0.00623 0.02454 0.02119 D22 -3.13554 -0.00009 0.00000 -0.00386 -0.01567 3.13198 D23 3.12124 0.00010 0.00000 0.00327 0.01255 3.13379 D24 -0.01094 -0.00013 0.00000 -0.00682 -0.02766 -0.03860 D25 -0.00750 -0.00003 0.00000 -0.01524 -0.01523 -0.02273 D26 3.13185 -0.00002 0.00000 -0.01077 0.00306 3.13492 D27 1.56218 -0.00002 0.00000 -0.01300 -0.00608 1.55609 D28 -1.57942 -0.00002 0.00000 -0.01300 -0.00608 -1.58550 D29 -3.13185 0.00002 0.00000 -0.01223 -0.00306 -3.13492 D30 0.00750 0.00003 0.00000 -0.00776 0.01523 0.02273 D31 -1.56218 0.00002 0.00000 -0.01000 0.00608 -1.55609 D32 1.57942 0.00002 0.00000 -0.01000 0.00608 1.58550 D33 0.65039 0.00005 0.00000 0.00062 0.00165 0.65204 D34 -0.08213 -0.00002 0.00000 -0.00034 -0.00055 -0.08268 D35 0.55789 -0.00000 0.00000 -0.00047 -0.00187 0.55602 D36 0.08105 0.00002 0.00000 0.00035 0.00060 0.08165 D37 -0.65039 -0.00005 0.00000 -0.00062 -0.00165 -0.65204 D38 0.08213 0.00002 0.00000 0.00034 0.00055 0.08268 D39 -0.08105 -0.00002 0.00000 -0.00035 -0.00060 -0.08165 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.023873 0.001800 NO RMS Displacement 0.006372 0.001200 NO Predicted change in Energy= 9.226006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000195 0.004375 0.000152 2 6 0 -0.000303 -0.001859 1.397544 3 6 0 1.206705 0.004375 2.101700 4 6 0 2.410402 -0.003577 1.412827 5 6 0 2.425413 0.005382 0.004477 6 6 0 1.201429 -0.003577 -0.692330 7 1 0 1.208161 0.012354 -1.776153 8 6 0 3.672340 -0.012512 -0.711622 9 1 0 4.611126 -0.011994 -0.187522 10 1 0 3.692789 -0.011994 -1.786603 11 1 0 3.349912 0.012354 1.953231 12 1 0 1.201710 -0.012906 3.185302 13 1 0 -0.940242 -0.003477 1.937342 14 1 0 -0.938640 -0.012906 -0.541641 15 17 0 4.129444 -2.539407 -0.974133 16 53 0 4.309484 2.827790 -1.077529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397406 0.000000 3 C 2.423450 1.397406 0.000000 4 C 2.794046 2.410754 1.386901 0.000000 5 C 2.425612 2.797282 2.425612 1.408459 0.000000 6 C 1.386901 2.410754 2.794046 2.427612 1.408459 7 H 2.148358 3.396018 3.877861 3.408112 2.156941 8 C 3.740912 4.235210 3.740912 2.471002 1.438035 9 H 4.615168 4.876251 4.102547 2.721098 2.194199 10 H 4.102547 4.876251 4.615168 3.446873 2.194199 11 H 3.877861 3.396018 2.148358 1.083961 2.156941 12 H 3.404417 2.154306 1.083751 2.145388 3.408142 13 H 2.153244 1.083914 2.153244 3.391450 3.881196 14 H 1.083751 2.154306 3.404417 3.877643 3.408142 15 Cl 4.947118 5.396185 4.947118 3.883698 3.215175 16 I 5.263687 5.719018 5.263687 4.221969 3.561804 6 7 8 9 10 6 C 0.000000 7 H 1.083961 0.000000 8 C 2.471002 2.684404 0.000000 9 H 3.446873 3.755598 1.075175 0.000000 10 H 2.721098 2.484769 1.075175 1.844018 0.000000 11 H 3.408112 4.300629 2.684404 2.484769 3.755598 12 H 3.877643 4.961523 4.614112 4.795838 5.561053 13 H 3.391450 4.290213 5.319118 5.944141 5.944141 14 H 2.145388 2.476572 4.614112 5.561053 4.795838 15 Cl 3.883698 3.960885 2.581289 2.690463 2.690463 16 I 4.221969 4.246524 2.933795 2.991232 2.991232 11 12 13 14 15 11 H 0.000000 12 H 2.476572 0.000000 13 H 4.290213 2.479002 0.000000 14 H 4.961523 4.297813 2.479002 0.000000 15 Cl 3.960885 5.679413 6.372546 5.679413 0.000000 16 I 4.246524 5.991622 6.683199 5.991622 5.371211 16 16 I 0.000000 Stoichiometry C7H7ClI(1-) Framework group CS[SG(C3HClI),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 0.908579 2.945563 1.211725 2 6 0 0.918804 3.641524 0.000000 3 6 0 0.908579 2.945563 -1.211725 4 6 0 0.908579 1.558664 -1.213806 5 6 0 0.895524 0.844339 0.000000 6 6 0 0.908579 1.558664 1.213806 7 1 0 0.889521 1.013173 2.150314 8 6 0 0.905174 -0.593664 -0.000000 9 1 0 0.901484 -1.146735 -0.922009 10 1 0 0.901484 -1.146735 0.922009 11 1 0 0.889521 1.013173 -2.150314 12 1 0 0.928978 3.489430 -2.148907 13 1 0 0.926636 4.725410 0.000000 14 1 0 0.928978 3.489430 2.148907 15 17 0 3.429004 -1.135264 -0.000000 16 53 0 -1.939294 -1.312105 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8492695 0.3916879 0.2966789 Basis read from rwf: (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 160 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 256 basis functions, 422 primitive gaussians, 269 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 785.4194650871 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 0.908579 2.945563 1.211725 2 C 2 1.9255 1.100 0.918804 3.641524 0.000000 3 C 3 1.9255 1.100 0.908579 2.945563 -1.211725 4 C 4 1.9255 1.100 0.908579 1.558664 -1.213806 5 C 5 1.9255 1.100 0.895524 0.844339 0.000000 6 C 6 1.9255 1.100 0.908579 1.558664 1.213806 7 H 7 1.4430 1.100 0.889521 1.013173 2.150314 8 C 8 1.9255 1.100 0.905174 -0.593664 -0.000000 9 H 9 1.4430 1.100 0.901484 -1.146735 -0.922009 10 H 10 1.4430 1.100 0.901484 -1.146735 0.922009 11 H 11 1.4430 1.100 0.889521 1.013173 -2.150314 12 H 12 1.4430 1.100 0.928978 3.489430 -2.148907 13 H 13 1.4430 1.100 0.926636 4.725410 0.000000 14 H 14 1.4430 1.100 0.928978 3.489430 2.148907 15 Cl 15 1.9735 1.100 3.429004 -1.135264 -0.000000 16 I 16 2.2500 1.100 -1.939294 -1.312105 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 256 RedAO= T EigKep= 1.94D-04 NBF= 160 96 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 160 96 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240153/Gau-193874.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999986 -0.000000 0.000000 0.005333 Ang= 0.61 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (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') 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= 8246892. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 90. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 881 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 521 55. Error on total polarization charges = 0.02963 SCF Done: E(RB3LYP) = -7650.96081067 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0004 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 -0.000407421 -0.002838134 0.000135434 2 6 0.000132122 0.001306984 -0.000075877 3 6 -0.000322306 -0.002838134 0.000283642 4 6 0.000246149 0.002905104 -0.000359214 5 6 -0.000137112 -0.001593614 0.000078742 6 6 0.000434312 0.002905104 -0.000031569 7 1 -0.000062798 -0.000942832 -0.000027286 8 6 0.000002136 0.000366835 -0.000001227 9 1 -0.000169960 -0.000351227 -0.000139670 10 1 0.000034980 -0.000351227 0.000217188 11 1 -0.000008081 -0.000942832 0.000067992 12 1 0.000044226 0.000940221 -0.000116876 13 1 0.000006842 -0.000084207 -0.000003929 14 1 0.000123236 0.000940221 0.000020704 15 17 0.000022092 0.000304164 -0.000012687 16 53 0.000061582 0.000273574 -0.000035366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002905104 RMS 0.000938505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000889155 RMS 0.000229752 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 --- 0.01582 0.01588 0.01738 0.01795 0.01928 Eigenvalues --- 0.02016 0.02091 0.02100 0.02146 0.02156 Eigenvalues --- 0.02167 0.02200 0.02505 0.02653 0.03342 Eigenvalues --- 0.08457 0.12044 0.15086 0.15984 0.15990 Eigenvalues --- 0.15994 0.15996 0.15999 0.18754 0.21996 Eigenvalues --- 0.21998 0.23466 0.24994 0.31526 0.33136 Eigenvalues --- 0.35522 0.35522 0.35523 0.35571 0.35571 Eigenvalues --- 0.39882 0.41105 0.42041 0.45089 0.45323 Eigenvalues --- 0.46624 0.47822 Eigenvectors required to have negative eigenvalues: R18 R20 R17 R19 D25 1 0.38549 0.37452 -0.29405 -0.28360 0.27673 D30 D24 D20 D8 D16 1 -0.27348 0.20790 -0.20790 -0.18705 0.18705 RFO step: Lambda0=1.587347738D-02 Lambda=-1.43354926D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01035069 RMS(Int)= 0.00010981 Iteration 2 RMS(Cart)= 0.00009710 RMS(Int)= 0.00006130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006130 ClnCor: largest displacement from symmetrization is 1.01D-03 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64071 -0.00007 0.00000 -0.00015 -0.00016 2.64055 R2 2.62086 0.00024 0.00000 0.00052 0.00053 2.62140 R3 2.04799 -0.00013 0.00000 -0.00037 -0.00039 2.04761 R4 2.64071 -0.00007 0.00000 -0.00015 -0.00016 2.64055 R5 2.04830 -0.00001 0.00000 -0.00001 -0.00001 2.04829 R6 2.62086 0.00024 0.00000 0.00052 0.00053 2.62140 R7 2.04799 -0.00013 0.00000 -0.00037 -0.00039 2.04761 R8 2.66160 -0.00015 0.00000 -0.00034 -0.00035 2.66126 R9 2.04839 0.00001 0.00000 0.00004 0.00004 2.04843 R10 2.66160 -0.00015 0.00000 -0.00034 -0.00035 2.66126 R11 2.71749 -0.00006 0.00000 -0.00015 -0.00015 2.71734 R12 2.04839 0.00001 0.00000 0.00004 0.00004 2.04843 R13 2.03179 -0.00014 0.00000 -0.00086 -0.00085 2.03094 R14 2.03179 -0.00015 0.00000 -0.00090 -0.00085 2.03094 R15 4.87793 -0.00002 0.00000 -0.00728 -0.00729 4.87064 R16 5.54407 0.00006 0.00000 -0.00228 -0.00232 5.54175 R17 5.08424 -0.00016 0.00000 0.02848 0.02824 5.11247 R18 5.65261 0.00011 0.00000 -0.04143 -0.04116 5.61145 R19 5.08424 -0.00016 0.00000 0.02707 0.02824 5.11247 R20 5.65261 0.00011 0.00000 -0.03995 -0.04116 5.61145 A1 2.09363 -0.00004 0.00000 -0.00003 -0.00010 2.09353 A2 2.09414 0.00007 0.00000 0.00052 0.00050 2.09465 A3 2.09502 -0.00001 0.00000 -0.00006 -0.00009 2.09493 A4 2.09880 0.00003 0.00000 0.00018 0.00016 2.09896 A5 2.09218 -0.00002 0.00000 -0.00009 -0.00008 2.09210 A6 2.09218 -0.00002 0.00000 -0.00009 -0.00008 2.09210 A7 2.09363 -0.00004 0.00000 -0.00003 -0.00010 2.09353 A8 2.09414 0.00007 0.00000 0.00052 0.00050 2.09465 A9 2.09502 -0.00001 0.00000 -0.00006 -0.00009 2.09493 A10 2.10119 0.00001 0.00000 0.00019 0.00013 2.10132 A11 2.09964 -0.00006 0.00000 -0.00026 -0.00032 2.09932 A12 2.08194 0.00006 0.00000 0.00055 0.00053 2.08247 A13 2.07760 0.00004 0.00000 0.00010 0.00008 2.07769 A14 2.10261 -0.00002 0.00000 -0.00016 -0.00017 2.10244 A15 2.10261 -0.00002 0.00000 -0.00016 -0.00017 2.10244 A16 2.10119 0.00001 0.00000 0.00019 0.00013 2.10132 A17 2.09964 -0.00006 0.00000 -0.00026 -0.00032 2.09932 A18 2.08194 0.00006 0.00000 0.00055 0.00053 2.08247 A19 2.11106 0.00002 0.00000 -0.00013 -0.00034 2.11072 A20 2.11106 0.00002 0.00000 -0.00013 -0.00034 2.11072 A21 1.78889 -0.00005 0.00000 0.00124 0.00118 1.79007 A22 1.81149 0.00005 0.00000 0.00193 0.00188 1.81336 A23 2.06095 -0.00004 0.00000 -0.00033 -0.00074 2.06021 A24 2.68280 0.00001 0.00000 -0.00317 -0.00306 2.67975 A25 2.47639 0.00005 0.00000 -0.00022 -0.00020 2.47619 A26 2.47639 0.00005 0.00000 -0.00026 -0.00020 2.47619 A27 0.69957 -0.00004 0.00000 -0.00437 -0.00449 0.69508 A28 0.62668 -0.00007 0.00000 0.00432 0.00434 0.63102 D1 0.01696 -0.00048 0.00000 -0.01870 -0.01898 -0.00202 D2 -3.13324 -0.00030 0.00000 -0.01771 -0.01785 3.13209 D3 3.12837 0.00019 0.00000 -0.00250 -0.00232 3.12606 D4 -0.02183 0.00037 0.00000 -0.00151 -0.00119 -0.02302 D5 -0.01919 0.00047 0.00000 0.01793 0.01821 -0.00098 D6 -3.12967 -0.00021 0.00000 0.00006 -0.00012 -3.12979 D7 -3.13059 -0.00021 0.00000 0.00171 0.00153 -3.12906 D8 0.04211 -0.00089 0.00000 -0.01616 -0.01679 0.02532 D9 -0.01696 0.00048 0.00000 0.01870 0.01898 0.00202 D10 -3.12837 -0.00019 0.00000 0.00250 0.00232 -3.12606 D11 3.13324 0.00030 0.00000 0.01771 0.01785 -3.13209 D12 0.02183 -0.00037 0.00000 0.00151 0.00119 0.02302 D13 0.01919 -0.00047 0.00000 -0.01793 -0.01821 0.00098 D14 3.12967 0.00021 0.00000 -0.00006 0.00012 3.12979 D15 3.13059 0.00021 0.00000 -0.00171 -0.00153 3.12906 D16 -0.04211 0.00089 0.00000 0.01616 0.01679 -0.02532 D17 -0.02119 0.00045 0.00000 0.01699 0.01726 -0.00392 D18 -3.13379 0.00033 0.00000 0.02589 0.02603 -3.10775 D19 -3.13198 -0.00022 0.00000 -0.00069 -0.00087 -3.13285 D20 0.03860 -0.00035 0.00000 0.00822 0.00790 0.04650 D21 0.02119 -0.00045 0.00000 -0.01699 -0.01726 0.00392 D22 3.13198 0.00022 0.00000 0.00069 0.00087 3.13285 D23 3.13379 -0.00033 0.00000 -0.02589 -0.02603 3.10775 D24 -0.03860 0.00035 0.00000 -0.00822 -0.00790 -0.04650 D25 -0.02273 0.00015 0.00000 -0.02672 -0.02672 -0.04945 D26 3.13492 -0.00002 0.00000 0.01725 0.01783 -3.13044 D27 1.55609 0.00006 0.00000 -0.00431 -0.00445 1.55165 D28 -1.58550 0.00007 0.00000 -0.00428 -0.00445 -1.58995 D29 -3.13492 0.00002 0.00000 -0.01769 -0.01783 3.13044 D30 0.02273 -0.00015 0.00000 0.02628 0.02672 0.04945 D31 -1.55609 -0.00007 0.00000 0.00472 0.00445 -1.55165 D32 1.58550 -0.00006 0.00000 0.00474 0.00445 1.58995 D33 0.65204 0.00003 0.00000 0.00840 0.00834 0.66038 D34 -0.08268 -0.00002 0.00000 -0.00518 -0.00523 -0.08791 D35 0.55602 0.00003 0.00000 -0.00411 -0.00425 0.55177 D36 0.08165 0.00002 0.00000 0.00522 0.00529 0.08694 D37 -0.65204 -0.00003 0.00000 -0.00826 -0.00834 -0.66038 D38 0.08268 0.00002 0.00000 0.00515 0.00523 0.08791 D39 -0.08165 -0.00002 0.00000 -0.00523 -0.00529 -0.08694 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.046725 0.001800 NO RMS Displacement 0.010360 0.001200 NO Predicted change in Energy= 4.699330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000748 -0.004968 0.000489 2 6 0 -0.000755 -0.009418 1.397804 3 6 0 1.206135 -0.004968 2.102007 4 6 0 2.410001 0.006330 1.412910 5 6 0 2.424959 0.014564 0.004738 6 6 0 1.201156 0.006330 -0.692025 7 1 0 1.207384 0.020878 -1.775893 8 6 0 3.671637 -0.015658 -0.711219 9 1 0 4.610016 0.000655 -0.187565 10 1 0 3.692266 0.000655 -1.785622 11 1 0 3.349297 0.020878 1.953771 12 1 0 1.201591 -0.023018 3.185395 13 1 0 -0.940689 -0.009316 1.937599 14 1 0 -0.938781 -0.023018 -0.541585 15 17 0 4.111864 -2.542600 -0.964037 16 53 0 4.334210 2.815625 -1.091728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397321 0.000000 3 C 2.423416 1.397321 0.000000 4 C 2.794060 2.410855 1.387183 0.000000 5 C 2.425789 2.797373 2.425789 1.408276 0.000000 6 C 1.387183 2.410855 2.794060 2.427357 1.408276 7 H 2.148438 3.396008 3.877987 3.408073 2.157121 8 C 3.740729 4.234912 3.740729 2.470654 1.437955 9 H 4.614601 4.875726 4.102265 2.720591 2.193547 10 H 4.102265 4.875726 4.614601 3.445989 2.193547 11 H 3.877987 3.396008 2.148438 1.083983 2.157121 12 H 3.404345 2.154368 1.083548 2.145419 3.408023 13 H 2.153115 1.083907 2.153115 3.391559 3.881251 14 H 1.083548 2.154368 3.404345 3.877531 3.408023 15 Cl 4.927826 5.376704 4.927826 3.878564 3.212984 16 I 5.285882 5.742000 5.285882 4.227047 3.562783 6 7 8 9 10 6 C 0.000000 7 H 1.083983 0.000000 8 C 2.470654 2.684661 0.000000 9 H 3.445989 3.755142 1.074725 0.000000 10 H 2.720591 2.484983 1.074725 1.842838 0.000000 11 H 3.408073 4.300951 2.684661 2.484983 3.755142 12 H 3.877531 4.961485 4.613543 4.795287 5.560129 13 H 3.391559 4.290123 5.318819 5.943631 5.943631 14 H 2.145419 2.476180 4.613543 5.560129 4.795287 15 Cl 3.878564 3.958097 2.577432 2.705404 2.705404 16 I 4.227047 4.249204 2.932567 2.969450 2.969450 11 12 13 14 15 11 H 0.000000 12 H 2.476180 0.000000 13 H 4.290123 2.479223 0.000000 14 H 4.961485 4.297856 2.479223 0.000000 15 Cl 3.958097 5.660015 6.353371 5.660015 0.000000 16 I 4.249204 6.013733 6.706838 6.013733 5.364356 16 16 I 0.000000 Stoichiometry C7H7ClI(1-) Framework group CS[SG(C3HClI),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 0.871116 2.968134 1.211708 2 6 0 0.869897 3.664029 0.000000 3 6 0 0.871116 2.968134 -1.211708 4 6 0 0.871116 1.580953 -1.213678 5 6 0 0.868700 0.866656 0.000000 6 6 0 0.871116 1.580953 1.213678 7 1 0 0.861009 1.035675 2.150476 8 6 0 0.910629 -0.570687 -0.000000 9 1 0 0.898821 -1.123753 -0.921419 10 1 0 0.898821 -1.123753 0.921419 11 1 0 0.861009 1.035675 -2.150476 12 1 0 0.884738 3.511741 -2.148928 13 1 0 0.860967 4.747899 0.000000 14 1 0 0.884738 3.511741 2.148928 15 17 0 3.441623 -1.057748 0.000000 16 53 0 -1.914336 -1.357784 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8555317 0.3895619 0.2962087 Basis read from rwf: (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 160 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 256 basis functions, 422 primitive gaussians, 269 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 785.3323146966 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 0.871116 2.968134 1.211708 2 C 2 1.9255 1.100 0.869897 3.664029 -0.000000 3 C 3 1.9255 1.100 0.871116 2.968134 -1.211708 4 C 4 1.9255 1.100 0.871116 1.580953 -1.213678 5 C 5 1.9255 1.100 0.868700 0.866656 0.000000 6 C 6 1.9255 1.100 0.871116 1.580953 1.213678 7 H 7 1.4430 1.100 0.861009 1.035675 2.150476 8 C 8 1.9255 1.100 0.910629 -0.570687 0.000000 9 H 9 1.4430 1.100 0.898821 -1.123753 -0.921419 10 H 10 1.4430 1.100 0.898821 -1.123753 0.921419 11 H 11 1.4430 1.100 0.861009 1.035675 -2.150476 12 H 12 1.4430 1.100 0.884738 3.511741 -2.148928 13 H 13 1.4430 1.100 0.860967 4.747899 0.000000 14 H 14 1.4430 1.100 0.884738 3.511741 2.148928 15 Cl 15 1.9735 1.100 3.441623 -1.057748 0.000000 16 I 16 2.2500 1.100 -1.914336 -1.357784 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 256 RedAO= T EigKep= 1.91D-04 NBF= 160 96 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 160 96 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240153/Gau-193874.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999952 -0.000000 -0.000000 -0.009779 Ang= -1.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (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') 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= 8187312. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 713 406. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 522 56. Error on total polarization charges = 0.02962 SCF Done: E(RB3LYP) = -7650.96078328 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0004 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 -0.000034443 -0.000672343 0.000033899 2 6 0.000057790 0.000356904 -0.000033188 3 6 -0.000046637 -0.000672343 0.000012665 4 6 0.000027131 0.000880649 -0.000048364 5 6 -0.000184692 -0.001509939 0.000106067 6 6 0.000055446 0.000880649 0.000000941 7 1 -0.000017738 -0.000765568 -0.000006978 8 6 -0.000141024 0.002048714 0.000080989 9 1 0.000142200 -0.001549270 0.000063801 10 1 0.000016558 -0.001549270 -0.000154975 11 1 -0.000002913 -0.000765568 0.000018837 12 1 0.000012365 0.000806858 0.000007988 13 1 -0.000004705 -0.000594638 0.000002702 14 1 -0.000000668 0.000806858 -0.000014705 15 17 -0.000009790 0.001176559 0.000005622 16 53 0.000131119 0.001121750 -0.000075301 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048714 RMS 0.000637221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572171 RMS 0.000215997 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.01153 0.01588 0.01738 0.01794 0.01956 Eigenvalues --- 0.02010 0.02091 0.02101 0.02148 0.02159 Eigenvalues --- 0.02167 0.02200 0.02502 0.02685 0.03337 Eigenvalues --- 0.08456 0.12033 0.15083 0.15989 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.18666 0.21999 Eigenvalues --- 0.22000 0.23467 0.24990 0.31522 0.33100 Eigenvalues --- 0.35522 0.35522 0.35523 0.35570 0.35571 Eigenvalues --- 0.39876 0.41105 0.42041 0.45089 0.45322 Eigenvalues --- 0.46625 0.47821 Eigenvectors required to have negative eigenvalues: R18 R20 D25 D30 R17 1 0.46793 0.46530 0.31036 -0.30960 -0.26185 R19 D29 D26 D33 D37 1 -0.25949 0.15699 -0.15623 -0.12998 0.12966 RFO step: Lambda0=1.167981659D-02 Lambda=-1.01224320D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00845546 RMS(Int)= 0.00006170 Iteration 2 RMS(Cart)= 0.00005137 RMS(Int)= 0.00002998 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002998 ClnCor: largest displacement from symmetrization is 3.30D-04 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64055 -0.00002 0.00000 -0.00011 -0.00011 2.64044 R2 2.62140 0.00001 0.00000 0.00009 0.00010 2.62149 R3 2.04761 -0.00001 0.00000 -0.00004 -0.00005 2.04756 R4 2.64055 -0.00002 0.00000 -0.00011 -0.00011 2.64044 R5 2.04829 0.00001 0.00000 0.00004 0.00004 2.04832 R6 2.62140 0.00001 0.00000 0.00009 0.00010 2.62149 R7 2.04761 -0.00001 0.00000 -0.00004 -0.00005 2.04756 R8 2.66126 -0.00002 0.00000 -0.00008 -0.00009 2.66116 R9 2.04843 -0.00000 0.00000 -0.00001 -0.00000 2.04843 R10 2.66126 -0.00002 0.00000 -0.00008 -0.00009 2.66116 R11 2.71734 0.00013 0.00000 0.00056 0.00056 2.71790 R12 2.04843 -0.00000 0.00000 -0.00001 -0.00000 2.04843 R13 2.03094 0.00017 0.00000 -0.00058 -0.00060 2.03033 R14 2.03094 0.00015 0.00000 -0.00061 -0.00060 2.03033 R15 4.87064 -0.00009 0.00000 -0.01294 -0.01294 4.85771 R16 5.54175 0.00008 0.00000 -0.00334 -0.00336 5.53839 R17 5.11247 -0.00057 0.00000 0.00938 0.00931 5.12178 R18 5.61145 0.00056 0.00000 -0.03383 -0.03373 5.57772 R19 5.11247 -0.00057 0.00000 0.00893 0.00931 5.12178 R20 5.61145 0.00056 0.00000 -0.03333 -0.03373 5.57772 A1 2.09353 -0.00001 0.00000 -0.00008 -0.00010 2.09343 A2 2.09465 0.00002 0.00000 0.00040 0.00039 2.09503 A3 2.09493 -0.00001 0.00000 -0.00018 -0.00021 2.09472 A4 2.09896 0.00002 0.00000 0.00011 0.00012 2.09908 A5 2.09210 -0.00001 0.00000 -0.00005 -0.00006 2.09204 A6 2.09210 -0.00001 0.00000 -0.00005 -0.00006 2.09204 A7 2.09353 -0.00001 0.00000 -0.00008 -0.00010 2.09343 A8 2.09465 0.00002 0.00000 0.00040 0.00039 2.09503 A9 2.09493 -0.00001 0.00000 -0.00018 -0.00021 2.09472 A10 2.10132 0.00000 0.00000 0.00004 0.00004 2.10136 A11 2.09932 -0.00002 0.00000 -0.00034 -0.00036 2.09896 A12 2.08247 0.00003 0.00000 0.00038 0.00038 2.08285 A13 2.07769 0.00000 0.00000 -0.00005 -0.00006 2.07763 A14 2.10244 0.00000 0.00000 -0.00015 -0.00016 2.10227 A15 2.10244 0.00000 0.00000 -0.00015 -0.00016 2.10227 A16 2.10132 0.00000 0.00000 0.00004 0.00004 2.10136 A17 2.09932 -0.00002 0.00000 -0.00034 -0.00036 2.09896 A18 2.08247 0.00003 0.00000 0.00038 0.00038 2.08285 A19 2.11072 0.00005 0.00000 -0.00043 -0.00051 2.11021 A20 2.11072 0.00005 0.00000 -0.00042 -0.00051 2.11021 A21 1.79007 -0.00014 0.00000 0.00246 0.00243 1.79251 A22 1.81336 0.00021 0.00000 0.00637 0.00635 1.81971 A23 2.06021 -0.00006 0.00000 -0.00062 -0.00082 2.05939 A24 2.67975 -0.00007 0.00000 -0.00883 -0.00878 2.67097 A25 2.47619 -0.00005 0.00000 -0.00169 -0.00173 2.47445 A26 2.47619 -0.00005 0.00000 -0.00172 -0.00173 2.47445 A27 0.69508 0.00012 0.00000 -0.00164 -0.00171 0.69337 A28 0.63102 -0.00003 0.00000 0.00359 0.00359 0.63461 D1 -0.00202 0.00005 0.00000 0.00481 0.00472 0.00270 D2 3.13209 0.00014 0.00000 0.00549 0.00544 3.13753 D3 3.12606 0.00029 0.00000 0.01708 0.01714 -3.13999 D4 -0.02302 0.00039 0.00000 0.01775 0.01786 -0.00516 D5 -0.00098 -0.00004 0.00000 -0.00669 -0.00660 -0.00758 D6 -3.12979 -0.00023 0.00000 -0.01495 -0.01500 3.13839 D7 -3.12906 -0.00028 0.00000 -0.01897 -0.01902 3.13510 D8 0.02532 -0.00047 0.00000 -0.02722 -0.02743 -0.00211 D9 0.00202 -0.00005 0.00000 -0.00481 -0.00472 -0.00270 D10 -3.12606 -0.00029 0.00000 -0.01708 -0.01714 3.13999 D11 -3.13209 -0.00014 0.00000 -0.00549 -0.00544 -3.13753 D12 0.02302 -0.00039 0.00000 -0.01775 -0.01786 0.00516 D13 0.00098 0.00004 0.00000 0.00669 0.00660 0.00758 D14 3.12979 0.00023 0.00000 0.01495 0.01500 -3.13839 D15 3.12906 0.00028 0.00000 0.01897 0.01902 -3.13510 D16 -0.02532 0.00047 0.00000 0.02722 0.02743 0.00211 D17 -0.00392 -0.00003 0.00000 -0.00847 -0.00838 -0.01230 D18 -3.10775 -0.00024 0.00000 0.00185 0.00189 -3.10586 D19 -3.13285 -0.00022 0.00000 -0.01664 -0.01670 3.13364 D20 0.04650 -0.00044 0.00000 -0.00632 -0.00643 0.04007 D21 0.00392 0.00003 0.00000 0.00847 0.00838 0.01230 D22 3.13285 0.00022 0.00000 0.01664 0.01670 -3.13364 D23 3.10775 0.00024 0.00000 -0.00185 -0.00189 3.10586 D24 -0.04650 0.00044 0.00000 0.00632 0.00643 -0.04007 D25 -0.04945 0.00052 0.00000 -0.01980 -0.01980 -0.06925 D26 -3.13044 -0.00030 0.00000 0.00920 0.00939 -3.12105 D27 1.55165 0.00011 0.00000 -0.00517 -0.00521 1.54644 D28 -1.58995 0.00011 0.00000 -0.00515 -0.00521 -1.59515 D29 3.13044 0.00030 0.00000 -0.00934 -0.00939 3.12105 D30 0.04945 -0.00052 0.00000 0.01966 0.01980 0.06925 D31 -1.55165 -0.00011 0.00000 0.00529 0.00521 -1.54644 D32 1.58995 -0.00011 0.00000 0.00531 0.00521 1.59515 D33 0.66038 -0.00000 0.00000 0.01541 0.01540 0.67578 D34 -0.08791 0.00000 0.00000 -0.01349 -0.01350 -0.10141 D35 0.55177 0.00009 0.00000 -0.00360 -0.00372 0.54805 D36 0.08694 -0.00000 0.00000 0.01341 0.01344 0.10038 D37 -0.66038 -0.00001 0.00000 -0.01537 -0.01540 -0.67578 D38 0.08791 -0.00000 0.00000 0.01348 0.01350 0.10141 D39 -0.08694 0.00000 0.00000 -0.01341 -0.01344 -0.10038 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.034251 0.001800 NO RMS Displacement 0.008470 0.001200 NO Predicted change in Energy= 7.193636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002022 -0.007221 0.001232 2 6 0 -0.001923 -0.014501 1.398474 3 6 0 1.204852 -0.007221 2.102733 4 6 0 2.408735 0.004046 1.413564 5 6 0 2.423667 0.017425 0.005479 6 6 0 1.199953 0.004046 -0.691262 7 1 0 1.205891 0.006736 -1.775225 8 6 0 3.670556 -0.015176 -0.710598 9 1 0 4.608426 0.013677 -0.187227 10 1 0 3.691173 0.013677 -1.784419 11 1 0 3.347967 0.006736 1.954724 12 1 0 1.200524 -0.011398 3.186240 13 1 0 -0.941863 -0.019482 1.938273 14 1 0 -0.940048 -0.011398 -0.541089 15 17 0 4.111319 -2.535012 -0.963724 16 53 0 4.352335 2.808190 -1.102137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397261 0.000000 3 C 2.423396 1.397261 0.000000 4 C 2.794022 2.410777 1.387234 0.000000 5 C 2.425818 2.797309 2.425818 1.408227 0.000000 6 C 1.387234 2.410777 2.794022 2.427231 1.408227 7 H 2.148266 3.395825 3.877983 3.408110 2.157313 8 C 3.740934 4.235007 3.740934 2.470753 1.438249 9 H 4.614345 4.875505 4.102276 2.720526 2.193244 10 H 4.102276 4.875505 4.614345 3.445553 2.193244 11 H 3.877983 3.395825 2.148266 1.083982 2.157313 12 H 3.404469 2.154529 1.083523 2.145319 3.407953 13 H 2.153040 1.083926 2.153040 3.391517 3.881218 14 H 1.083523 2.154529 3.404469 3.877532 3.407953 15 Cl 4.923458 5.371379 4.923458 3.872610 3.209745 16 I 5.301356 5.760225 5.301356 4.239051 3.568604 6 7 8 9 10 6 C 0.000000 7 H 1.083982 0.000000 8 C 2.470753 2.684862 0.000000 9 H 3.445553 3.754867 1.074407 0.000000 10 H 2.720526 2.485308 1.074407 1.841840 0.000000 11 H 3.408110 4.301280 2.684862 2.485308 3.754867 12 H 3.877532 4.961500 4.613720 4.795279 5.559803 13 H 3.391517 4.289942 5.318923 5.943447 5.943447 14 H 2.145319 2.475575 4.613720 5.559803 4.795279 15 Cl 3.872610 3.944683 2.570587 2.710328 2.710328 16 I 4.239051 4.266298 2.930788 2.951600 2.951600 11 12 13 14 15 11 H 0.000000 12 H 2.475575 0.000000 13 H 4.289942 2.479376 0.000000 14 H 4.961500 4.298259 2.479376 0.000000 15 Cl 3.944683 5.662469 6.346978 5.662469 0.000000 16 I 4.266298 6.022804 6.728176 6.022804 5.350425 16 16 I 0.000000 Stoichiometry C7H7ClI(1-) Framework group CS[SG(C3HClI),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 0.870672 2.978219 1.211698 2 6 0 0.872300 3.674008 -0.000000 3 6 0 0.870672 2.978219 -1.211698 4 6 0 0.870672 1.590986 -1.213615 5 6 0 0.863094 0.876714 -0.000000 6 6 0 0.870672 1.590986 1.213615 7 1 0 0.872408 1.046010 2.150640 8 6 0 0.907373 -0.560853 -0.000000 9 1 0 0.883010 -1.113720 -0.920920 10 1 0 0.883010 -1.113720 0.920920 11 1 0 0.872408 1.046010 -2.150640 12 1 0 0.870436 3.521584 -2.149129 13 1 0 0.868478 4.757928 -0.000000 14 1 0 0.870436 3.521584 2.149129 15 17 0 3.431254 -1.048646 -0.000000 16 53 0 -1.909514 -1.369969 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8582990 0.3884492 0.2958936 Basis read from rwf: (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 160 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 256 basis functions, 422 primitive gaussians, 269 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 785.2007936486 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 0.870672 2.978219 1.211698 2 C 2 1.9255 1.100 0.872300 3.674008 -0.000000 3 C 3 1.9255 1.100 0.870672 2.978219 -1.211698 4 C 4 1.9255 1.100 0.870672 1.590986 -1.213615 5 C 5 1.9255 1.100 0.863094 0.876714 -0.000000 6 C 6 1.9255 1.100 0.870672 1.590986 1.213615 7 H 7 1.4430 1.100 0.872408 1.046010 2.150640 8 C 8 1.9255 1.100 0.907373 -0.560853 0.000000 9 H 9 1.4430 1.100 0.883010 -1.113720 -0.920920 10 H 10 1.4430 1.100 0.883010 -1.113720 0.920920 11 H 11 1.4430 1.100 0.872408 1.046010 -2.150640 12 H 12 1.4430 1.100 0.870436 3.521584 -2.149129 13 H 13 1.4430 1.100 0.868478 4.757928 -0.000000 14 H 14 1.4430 1.100 0.870436 3.521584 2.149129 15 Cl 15 1.9735 1.100 3.431254 -1.048646 -0.000000 16 I 16 2.2500 1.100 -1.909514 -1.369969 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 256 RedAO= T EigKep= 1.90D-04 NBF= 160 96 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 160 96 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240153/Gau-193874.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001427 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (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') 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= 8236947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 644 451. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 785 346. Error on total polarization charges = 0.02961 SCF Done: E(RB3LYP) = -7650.96071804 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0004 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 0.000026702 -0.000147172 0.000006183 2 6 -0.000041142 0.000750526 0.000023628 3 6 0.000008116 -0.000147172 -0.000026179 4 6 0.000006622 0.000892788 -0.000015628 5 6 -0.000138091 -0.003085699 0.000079305 6 6 0.000016836 0.000892788 0.000002156 7 1 0.000020537 -0.000030593 0.000000528 8 6 -0.000258860 0.002361948 0.000148661 9 1 0.000327209 -0.002232502 0.000190123 10 1 0.000000692 -0.002232502 -0.000378433 11 1 0.000009894 -0.000030593 -0.000018004 12 1 -0.000015802 -0.000117297 0.000006726 13 1 0.000002252 -0.000215564 -0.000001293 14 1 -0.000013773 -0.000117297 0.000010259 15 17 -0.000054284 0.001569136 0.000031175 16 53 0.000103093 0.001889205 -0.000059206 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085699 RMS 0.000839160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935563 RMS 0.000247845 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 --- 0.00896 0.01588 0.01738 0.01798 0.01846 Eigenvalues --- 0.02018 0.02101 0.02108 0.02157 0.02167 Eigenvalues --- 0.02200 0.02231 0.02543 0.02763 0.03389 Eigenvalues --- 0.08452 0.12031 0.15079 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18653 0.21999 Eigenvalues --- 0.21999 0.23464 0.24982 0.31515 0.33083 Eigenvalues --- 0.35522 0.35522 0.35523 0.35570 0.35571 Eigenvalues --- 0.39874 0.41104 0.42041 0.45089 0.45322 Eigenvalues --- 0.46625 0.47821 Eigenvectors required to have negative eigenvalues: R18 R20 D33 D37 D25 1 0.44166 0.44010 -0.23811 0.23780 0.23218 D30 D34 D38 D39 D36 1 -0.23173 0.21588 -0.21583 0.21487 -0.21485 RFO step: Lambda0=9.226695815D-03 Lambda=-1.04463051D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00761171 RMS(Int)= 0.00006983 Iteration 2 RMS(Cart)= 0.00004838 RMS(Int)= 0.00003742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003742 ClnCor: largest displacement from symmetrization is 2.73D-04 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64044 -0.00001 0.00000 -0.00003 -0.00004 2.64041 R2 2.62149 0.00002 0.00000 0.00011 0.00012 2.62162 R3 2.04756 0.00001 0.00000 0.00001 0.00001 2.04757 R4 2.64044 -0.00001 0.00000 -0.00003 -0.00004 2.64041 R5 2.04832 -0.00000 0.00000 0.00001 0.00001 2.04833 R6 2.62149 0.00002 0.00000 0.00011 0.00012 2.62162 R7 2.04756 0.00001 0.00000 0.00001 0.00001 2.04757 R8 2.66116 -0.00004 0.00000 -0.00018 -0.00019 2.66097 R9 2.04843 -0.00000 0.00000 0.00000 0.00001 2.04844 R10 2.66116 -0.00004 0.00000 -0.00018 -0.00019 2.66097 R11 2.71790 0.00010 0.00000 0.00055 0.00055 2.71845 R12 2.04843 -0.00000 0.00000 0.00000 0.00001 2.04844 R13 2.03033 0.00030 0.00000 -0.00126 -0.00134 2.02899 R14 2.03033 0.00026 0.00000 -0.00129 -0.00134 2.02899 R15 4.85771 -0.00004 0.00000 -0.01907 -0.01904 4.83866 R16 5.53839 0.00014 0.00000 0.00567 0.00567 5.54406 R17 5.12178 -0.00079 0.00000 -0.01110 -0.01116 5.11062 R18 5.57772 0.00093 0.00000 -0.01830 -0.01821 5.55950 R19 5.12178 -0.00079 0.00000 -0.01147 -0.01116 5.11062 R20 5.57772 0.00094 0.00000 -0.01788 -0.01821 5.55950 A1 2.09343 0.00001 0.00000 0.00003 0.00003 2.09346 A2 2.09503 -0.00002 0.00000 -0.00004 -0.00004 2.09499 A3 2.09472 0.00001 0.00000 0.00001 -0.00000 2.09472 A4 2.09908 -0.00003 0.00000 -0.00006 -0.00009 2.09900 A5 2.09204 0.00001 0.00000 0.00008 0.00003 2.09207 A6 2.09204 0.00001 0.00000 0.00008 0.00003 2.09207 A7 2.09343 0.00001 0.00000 0.00003 0.00003 2.09346 A8 2.09503 -0.00002 0.00000 -0.00004 -0.00004 2.09499 A9 2.09472 0.00001 0.00000 0.00001 -0.00000 2.09472 A10 2.10136 0.00001 0.00000 0.00000 -0.00000 2.10136 A11 2.09896 0.00002 0.00000 0.00005 0.00002 2.09898 A12 2.08285 -0.00002 0.00000 -0.00002 -0.00003 2.08283 A13 2.07763 -0.00000 0.00000 0.00011 0.00008 2.07771 A14 2.10227 0.00001 0.00000 0.00028 0.00024 2.10251 A15 2.10227 0.00001 0.00000 0.00028 0.00024 2.10251 A16 2.10136 0.00001 0.00000 0.00000 -0.00000 2.10136 A17 2.09896 0.00002 0.00000 0.00005 0.00002 2.09898 A18 2.08285 -0.00002 0.00000 -0.00002 -0.00003 2.08283 A19 2.11021 0.00006 0.00000 -0.00127 -0.00128 2.10894 A20 2.11021 0.00006 0.00000 -0.00126 -0.00128 2.10894 A21 1.79251 0.00000 0.00000 0.00759 0.00760 1.80010 A22 1.81971 0.00008 0.00000 0.00963 0.00965 1.82936 A23 2.05939 -0.00005 0.00000 0.00126 0.00115 2.06054 A24 2.67097 -0.00008 0.00000 -0.01722 -0.01725 2.65372 A25 2.47445 -0.00008 0.00000 -0.00338 -0.00359 2.47087 A26 2.47445 -0.00008 0.00000 -0.00341 -0.00359 2.47087 A27 0.69337 0.00020 0.00000 0.00141 0.00135 0.69472 A28 0.63461 -0.00003 0.00000 0.00197 0.00194 0.63655 D1 0.00270 -0.00010 0.00000 -0.00609 -0.00617 -0.00347 D2 3.13753 0.00009 0.00000 0.01036 0.01032 -3.13534 D3 -3.13999 -0.00010 0.00000 -0.00035 -0.00030 -3.14028 D4 -0.00516 0.00010 0.00000 0.01610 0.01619 0.01103 D5 -0.00758 0.00014 0.00000 0.00803 0.00810 0.00052 D6 3.13839 0.00008 0.00000 -0.00112 -0.00117 3.13722 D7 3.13510 0.00014 0.00000 0.00228 0.00223 3.13733 D8 -0.00211 0.00007 0.00000 -0.00687 -0.00704 -0.00914 D9 -0.00270 0.00010 0.00000 0.00609 0.00617 0.00347 D10 3.13999 0.00010 0.00000 0.00035 0.00030 3.14028 D11 -3.13753 -0.00009 0.00000 -0.01036 -0.01032 3.13534 D12 0.00516 -0.00010 0.00000 -0.01610 -0.01619 -0.01103 D13 0.00758 -0.00014 0.00000 -0.00803 -0.00810 -0.00052 D14 -3.13839 -0.00008 0.00000 0.00112 0.00117 -3.13722 D15 -3.13510 -0.00014 0.00000 -0.00228 -0.00223 -3.13733 D16 0.00211 -0.00007 0.00000 0.00687 0.00704 0.00914 D17 -0.01230 0.00018 0.00000 0.00984 0.00991 -0.00239 D18 -3.10586 -0.00026 0.00000 -0.00594 -0.00591 -3.11177 D19 3.13364 0.00012 0.00000 0.00078 0.00073 3.13437 D20 0.04007 -0.00032 0.00000 -0.01500 -0.01509 0.02499 D21 0.01230 -0.00018 0.00000 -0.00984 -0.00991 0.00239 D22 -3.13364 -0.00012 0.00000 -0.00078 -0.00073 -3.13437 D23 3.10586 0.00026 0.00000 0.00594 0.00591 3.11177 D24 -0.04007 0.00032 0.00000 0.01500 0.01509 -0.02499 D25 -0.06925 0.00073 0.00000 -0.00049 -0.00049 -0.06974 D26 -3.12105 -0.00028 0.00000 0.01637 0.01653 -3.10452 D27 1.54644 0.00022 0.00000 0.00805 0.00802 1.55446 D28 -1.59515 0.00023 0.00000 0.00807 0.00802 -1.58713 D29 3.12105 0.00028 0.00000 -0.01649 -0.01653 3.10452 D30 0.06925 -0.00073 0.00000 0.00037 0.00049 0.06974 D31 -1.54644 -0.00023 0.00000 -0.00795 -0.00802 -1.55446 D32 1.59515 -0.00022 0.00000 -0.00793 -0.00802 1.58713 D33 0.67578 -0.00006 0.00000 0.02722 0.02723 0.70301 D34 -0.10141 0.00005 0.00000 -0.02725 -0.02723 -0.12863 D35 0.54805 0.00014 0.00000 -0.00416 -0.00426 0.54379 D36 0.10038 -0.00005 0.00000 0.02697 0.02696 0.12734 D37 -0.67578 0.00005 0.00000 -0.02718 -0.02723 -0.70301 D38 0.10141 -0.00005 0.00000 0.02724 0.02723 0.12863 D39 -0.10038 0.00005 0.00000 -0.02698 -0.02696 -0.12734 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.037566 0.001800 NO RMS Displacement 0.007618 0.001200 NO Predicted change in Energy= 7.176369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004377 -0.006305 0.002638 2 6 0 -0.004368 -0.008584 1.399878 3 6 0 1.202450 -0.006305 2.104059 4 6 0 2.406401 0.002410 1.414837 5 6 0 2.421360 0.008366 0.006804 6 6 0 1.197676 0.002410 -0.689887 7 1 0 1.203684 0.000127 -1.773857 8 6 0 3.668587 -0.019574 -0.709467 9 1 0 4.605022 0.018945 -0.185609 10 1 0 3.688060 0.018945 -1.782295 11 1 0 3.345673 0.000127 1.955941 12 1 0 1.198110 -0.006857 3.187577 13 1 0 -0.944257 -0.021274 1.939648 14 1 0 -0.942419 -0.006857 -0.539678 15 17 0 4.131198 -2.523893 -0.975140 16 53 0 4.366743 2.801587 -1.110412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397242 0.000000 3 C 2.423304 1.397242 0.000000 4 C 2.793964 2.410841 1.387299 0.000000 5 C 2.425785 2.797338 2.425785 1.408125 0.000000 6 C 1.387299 2.410841 2.793964 2.427114 1.408125 7 H 2.148345 3.395889 3.877921 3.407977 2.157210 8 C 3.741382 4.235571 3.741382 2.471087 1.438541 9 H 4.613311 4.874526 4.101306 2.719492 2.192148 10 H 4.101306 4.874526 4.613311 3.444499 2.192148 11 H 3.877921 3.395889 2.148345 1.083988 2.157210 12 H 3.404381 2.154489 1.083527 2.145381 3.407916 13 H 2.153046 1.083930 2.153046 3.391592 3.881256 14 H 1.083527 2.154489 3.404381 3.877475 3.407916 15 Cl 4.939360 5.391697 4.939360 3.881897 3.209376 16 I 5.313175 5.771068 5.313175 4.249143 3.582565 6 7 8 9 10 6 C 0.000000 7 H 1.083988 0.000000 8 C 2.471087 2.684970 0.000000 9 H 3.444499 3.753930 1.073695 0.000000 10 H 2.719492 2.484462 1.073695 1.841257 0.000000 11 H 3.407977 4.301106 2.684970 2.484462 3.753930 12 H 3.877475 4.961442 4.614149 4.794382 5.558789 13 H 3.391592 4.290015 5.319413 5.942461 5.942461 14 H 2.145381 2.475683 4.614149 5.558789 4.794382 15 Cl 3.881897 3.947019 2.560509 2.704421 2.704421 16 I 4.249143 4.277065 2.933791 2.941961 2.941961 11 12 13 14 15 11 H 0.000000 12 H 2.475683 0.000000 13 H 4.290015 2.479369 0.000000 14 H 4.961442 4.298173 2.479369 0.000000 15 Cl 3.947019 5.680377 6.365480 5.680377 0.000000 16 I 4.277065 6.033266 6.743748 6.033266 5.332403 16 16 I 0.000000 Stoichiometry C7H7ClI(1-) Framework group CS[SG(C3HClI),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 0.873392 2.988900 1.211652 2 6 0 0.871301 3.684731 0.000000 3 6 0 0.873392 2.988900 -1.211652 4 6 0 0.873392 1.601602 -1.213557 5 6 0 0.871923 0.887393 0.000000 6 6 0 0.873392 1.601602 1.213557 7 1 0 0.879099 1.056591 2.150553 8 6 0 0.908896 -0.550673 0.000000 9 1 0 0.873840 -1.102068 -0.920628 10 1 0 0.873840 -1.102068 0.920628 11 1 0 0.879099 1.056591 -2.150553 12 1 0 0.870532 3.532258 -2.149087 13 1 0 0.877183 4.768645 0.000000 14 1 0 0.870532 3.532258 2.149087 15 17 0 3.416517 -1.068402 0.000000 16 53 0 -1.907152 -1.373473 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8549193 0.3885450 0.2955434 Basis read from rwf: (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 160 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 256 basis functions, 422 primitive gaussians, 269 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 784.7882996364 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 0.873392 2.988900 1.211652 2 C 2 1.9255 1.100 0.871301 3.684731 0.000000 3 C 3 1.9255 1.100 0.873392 2.988900 -1.211652 4 C 4 1.9255 1.100 0.873392 1.601602 -1.213557 5 C 5 1.9255 1.100 0.871923 0.887393 0.000000 6 C 6 1.9255 1.100 0.873392 1.601602 1.213557 7 H 7 1.4430 1.100 0.879099 1.056591 2.150553 8 C 8 1.9255 1.100 0.908896 -0.550673 -0.000000 9 H 9 1.4430 1.100 0.873840 -1.102068 -0.920628 10 H 10 1.4430 1.100 0.873840 -1.102068 0.920628 11 H 11 1.4430 1.100 0.879099 1.056591 -2.150553 12 H 12 1.4430 1.100 0.870532 3.532258 -2.149087 13 H 13 1.4430 1.100 0.877183 4.768645 0.000000 14 H 14 1.4430 1.100 0.870532 3.532258 2.149087 15 Cl 15 1.9735 1.100 3.416517 -1.068402 0.000000 16 I 16 2.2500 1.100 -1.907152 -1.373473 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 256 RedAO= T EigKep= 1.90D-04 NBF= 160 96 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 160 96 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240153/Gau-193874.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000410 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (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') 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= 8296707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 887 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 786 346. Error on total polarization charges = 0.02965 SCF Done: E(RB3LYP) = -7650.96068670 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0004 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 0.000012340 0.000650030 -0.000022796 2 6 0.000008956 -0.000688482 -0.000005144 3 6 0.000025908 0.000650030 0.000000830 4 6 0.000002595 -0.000154686 0.000039693 5 6 0.000002040 -0.001483875 -0.000001172 6 6 -0.000032975 -0.000154686 -0.000022245 7 1 0.000010208 0.000169745 0.000000814 8 6 -0.000675788 0.001629587 0.000388099 9 1 0.000758534 -0.002416889 0.000306131 10 1 0.000117870 -0.002416889 -0.000809442 11 1 0.000004441 0.000169745 -0.000009227 12 1 -0.000010987 -0.000258283 0.000003351 13 1 0.000002075 0.000372977 -0.000001192 14 1 -0.000008432 -0.000258283 0.000007801 15 17 -0.000280449 0.001707721 0.000161059 16 53 0.000063664 0.002482238 -0.000036561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002482238 RMS 0.000782299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001125216 RMS 0.000270249 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00284 0.01588 0.01627 0.01738 0.01844 Eigenvalues --- 0.02020 0.02101 0.02155 0.02167 0.02200 Eigenvalues --- 0.02232 0.02252 0.02525 0.02722 0.03416 Eigenvalues --- 0.08429 0.12024 0.15070 0.15990 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.18636 0.21999 Eigenvalues --- 0.22000 0.23468 0.24993 0.31506 0.32978 Eigenvalues --- 0.35522 0.35522 0.35523 0.35570 0.35571 Eigenvalues --- 0.39873 0.41105 0.42041 0.45089 0.45322 Eigenvalues --- 0.46625 0.47821 Eigenvectors required to have negative eigenvalues: D33 D37 D34 D38 D39 1 -0.33262 0.33242 0.32372 -0.32371 0.32048 D36 R15 A24 R16 R18 1 -0.32048 0.28150 0.20472 -0.18433 0.17363 RFO step: Lambda0=2.975688413D-03 Lambda=-2.14951216D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01165642 RMS(Int)= 0.00015032 Iteration 2 RMS(Cart)= 0.00010713 RMS(Int)= 0.00007616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007616 ClnCor: largest displacement from symmetrization is 1.27D-04 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64041 0.00001 0.00000 0.00003 0.00002 2.64043 R2 2.62162 -0.00002 0.00000 -0.00001 0.00001 2.62162 R3 2.04757 0.00000 0.00000 0.00001 -0.00000 2.04757 R4 2.64041 0.00001 0.00000 0.00003 0.00002 2.64043 R5 2.04833 -0.00001 0.00000 -0.00003 -0.00003 2.04830 R6 2.62162 -0.00002 0.00000 -0.00001 0.00001 2.62162 R7 2.04757 0.00000 0.00000 0.00001 -0.00000 2.04757 R8 2.66097 0.00002 0.00000 0.00003 0.00002 2.66099 R9 2.04844 -0.00000 0.00000 0.00001 0.00003 2.04847 R10 2.66097 0.00002 0.00000 0.00003 0.00002 2.66099 R11 2.71845 -0.00004 0.00000 -0.00019 -0.00019 2.71826 R12 2.04844 -0.00000 0.00000 0.00001 0.00003 2.04847 R13 2.02899 0.00054 0.00000 -0.00083 -0.00100 2.02799 R14 2.02899 0.00050 0.00000 -0.00090 -0.00100 2.02799 R15 4.83866 -0.00019 0.00000 -0.03058 -0.03052 4.80814 R16 5.54406 0.00039 0.00000 0.03850 0.03857 5.58263 R17 5.11062 -0.00078 0.00000 -0.04540 -0.04541 5.06520 R18 5.55950 0.00112 0.00000 0.03030 0.03033 5.58984 R19 5.11062 -0.00078 0.00000 -0.04555 -0.04541 5.06520 R20 5.55950 0.00113 0.00000 0.03049 0.03033 5.58984 A1 2.09346 -0.00001 0.00000 -0.00008 -0.00009 2.09337 A2 2.09499 -0.00001 0.00000 0.00000 0.00001 2.09500 A3 2.09472 0.00002 0.00000 0.00006 0.00006 2.09478 A4 2.09900 0.00002 0.00000 0.00021 0.00021 2.09920 A5 2.09207 -0.00001 0.00000 -0.00008 -0.00009 2.09199 A6 2.09207 -0.00001 0.00000 -0.00008 -0.00009 2.09199 A7 2.09346 -0.00001 0.00000 -0.00008 -0.00009 2.09337 A8 2.09499 -0.00001 0.00000 0.00000 0.00001 2.09500 A9 2.09472 0.00002 0.00000 0.00006 0.00006 2.09478 A10 2.10136 -0.00001 0.00000 -0.00014 -0.00013 2.10124 A11 2.09898 0.00002 0.00000 0.00009 0.00007 2.09905 A12 2.08283 -0.00000 0.00000 0.00005 0.00005 2.08288 A13 2.07771 0.00002 0.00000 0.00026 0.00024 2.07795 A14 2.10251 -0.00001 0.00000 0.00010 0.00005 2.10256 A15 2.10251 -0.00001 0.00000 0.00010 0.00005 2.10256 A16 2.10136 -0.00001 0.00000 -0.00014 -0.00013 2.10124 A17 2.09898 0.00002 0.00000 0.00009 0.00007 2.09905 A18 2.08283 -0.00000 0.00000 0.00005 0.00005 2.08288 A19 2.10894 0.00011 0.00000 -0.00120 -0.00117 2.10777 A20 2.10894 0.00010 0.00000 -0.00120 -0.00117 2.10777 A21 1.80010 -0.00008 0.00000 0.01062 0.01068 1.81078 A22 1.82936 0.00016 0.00000 0.01367 0.01375 1.84311 A23 2.06054 -0.00012 0.00000 0.00319 0.00308 2.06363 A24 2.65372 -0.00008 0.00000 -0.02430 -0.02442 2.62930 A25 2.47087 -0.00013 0.00000 -0.00483 -0.00528 2.46559 A26 2.47087 -0.00013 0.00000 -0.00485 -0.00528 2.46559 A27 0.69472 0.00027 0.00000 0.00683 0.00681 0.70153 A28 0.63655 0.00001 0.00000 -0.00325 -0.00329 0.63326 D1 -0.00347 0.00009 0.00000 0.00438 0.00434 0.00087 D2 -3.13534 -0.00011 0.00000 -0.00040 -0.00042 -3.13576 D3 -3.14028 -0.00001 0.00000 0.00810 0.00812 -3.13216 D4 0.01103 -0.00022 0.00000 0.00332 0.00336 0.01439 D5 0.00052 -0.00006 0.00000 -0.00084 -0.00081 -0.00029 D6 3.13722 0.00009 0.00000 -0.00170 -0.00172 3.13550 D7 3.13733 0.00004 0.00000 -0.00457 -0.00459 3.13275 D8 -0.00914 0.00019 0.00000 -0.00542 -0.00550 -0.01464 D9 0.00347 -0.00009 0.00000 -0.00438 -0.00434 -0.00087 D10 3.14028 0.00001 0.00000 -0.00810 -0.00812 3.13216 D11 3.13534 0.00011 0.00000 0.00040 0.00042 3.13576 D12 -0.01103 0.00022 0.00000 -0.00332 -0.00336 -0.01439 D13 -0.00052 0.00006 0.00000 0.00084 0.00081 0.00029 D14 -3.13722 -0.00009 0.00000 0.00170 0.00172 -3.13550 D15 -3.13733 -0.00004 0.00000 0.00457 0.00459 -3.13275 D16 0.00914 -0.00019 0.00000 0.00542 0.00550 0.01464 D17 -0.00239 -0.00003 0.00000 0.00263 0.00267 0.00028 D18 -3.11177 -0.00024 0.00000 -0.01407 -0.01405 -3.12582 D19 3.13437 0.00012 0.00000 0.00178 0.00176 3.13613 D20 0.02499 -0.00009 0.00000 -0.01492 -0.01495 0.01003 D21 0.00239 0.00003 0.00000 -0.00263 -0.00267 -0.00028 D22 -3.13437 -0.00012 0.00000 -0.00178 -0.00176 -3.13613 D23 3.11177 0.00024 0.00000 0.01407 0.01405 3.12582 D24 -0.02499 0.00009 0.00000 0.01492 0.01495 -0.01003 D25 -0.06974 0.00062 0.00000 0.01295 0.01294 -0.05681 D26 -3.10452 -0.00040 0.00000 0.00395 0.00402 -3.10050 D27 1.55446 0.00010 0.00000 0.00849 0.00848 1.56294 D28 -1.58713 0.00011 0.00000 0.00851 0.00848 -1.57865 D29 3.10452 0.00040 0.00000 -0.00400 -0.00402 3.10050 D30 0.06974 -0.00062 0.00000 -0.01300 -0.01294 0.05681 D31 -1.55446 -0.00011 0.00000 -0.00846 -0.00848 -1.56294 D32 1.58713 -0.00010 0.00000 -0.00844 -0.00848 1.57865 D33 0.70301 -0.00014 0.00000 0.03624 0.03619 0.73920 D34 -0.12863 0.00017 0.00000 -0.03837 -0.03835 -0.16698 D35 0.54379 0.00017 0.00000 -0.00307 -0.00303 0.54076 D36 0.12734 -0.00018 0.00000 0.03775 0.03766 0.16499 D37 -0.70301 0.00012 0.00000 -0.03623 -0.03619 -0.73920 D38 0.12863 -0.00017 0.00000 0.03836 0.03835 0.16698 D39 -0.12734 0.00018 0.00000 -0.03775 -0.03766 -0.16499 Item Value Threshold Converged? Maximum Force 0.001125 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.058080 0.001800 NO RMS Displacement 0.011667 0.001200 NO Predicted change in Energy=-3.057844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007785 -0.005960 0.004499 2 6 0 -0.007635 -0.006970 1.401754 3 6 0 1.199125 -0.005960 2.106064 4 6 0 2.403107 -0.004997 1.416837 5 6 0 2.417919 -0.004674 0.008781 6 6 0 1.194289 -0.004997 -0.688051 7 1 0 1.200342 -0.009912 -1.772025 8 6 0 3.665191 -0.023230 -0.707517 9 1 0 4.600380 0.014804 -0.182487 10 1 0 3.683024 0.014804 -1.779858 11 1 0 3.342407 -0.009912 1.957904 12 1 0 1.194696 0.002095 3.189551 13 1 0 -0.947561 -0.013208 1.941545 14 1 0 -0.945845 0.002095 -0.537724 15 17 0 4.161933 -2.502270 -0.992791 16 53 0 4.385978 2.811625 -1.121458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397256 0.000000 3 C 2.423470 1.397256 0.000000 4 C 2.794119 2.410790 1.387302 0.000000 5 C 2.425708 2.797086 2.425708 1.408135 0.000000 6 C 1.387302 2.410790 2.794119 2.427302 1.408135 7 H 2.148400 3.395893 3.878091 3.408153 2.157264 8 C 3.741393 4.235439 3.741393 2.471046 1.438442 9 H 4.612004 4.872791 4.099565 2.717764 2.190913 10 H 4.099565 4.872791 4.612004 3.443464 2.190913 11 H 3.878091 3.395893 2.148400 1.084002 2.157264 12 H 3.404494 2.154507 1.083526 2.145419 3.407877 13 H 2.152993 1.083916 2.152993 3.391513 3.880993 14 H 1.083526 2.154507 3.404494 3.877608 3.407877 15 Cl 4.961118 5.417164 4.961118 3.890520 3.206667 16 I 5.339637 5.797837 5.339637 4.278795 3.616938 6 7 8 9 10 6 C 0.000000 7 H 1.084002 0.000000 8 C 2.471046 2.684927 0.000000 9 H 3.443464 3.753331 1.073164 0.000000 10 H 2.717764 2.482817 1.073164 1.842046 0.000000 11 H 3.408153 4.301256 2.684927 2.482817 3.753331 12 H 3.877608 4.961593 4.614231 4.792650 5.557605 13 H 3.391513 4.290000 5.319315 5.940702 5.940702 14 H 2.145419 2.475836 4.614231 5.557605 4.792650 15 Cl 3.890520 3.948426 2.544361 2.680390 2.680390 16 I 4.278795 4.304949 2.954198 2.958014 2.958014 11 12 13 14 15 11 H 0.000000 12 H 2.475836 0.000000 13 H 4.290000 2.479317 0.000000 14 H 4.961593 4.298197 2.479317 0.000000 15 Cl 3.948426 5.706866 6.396302 5.706866 0.000000 16 I 4.304949 6.054960 6.768183 6.054960 5.320173 16 16 I 0.000000 Stoichiometry C7H7ClI(1-) Framework group CS[SG(C3HClI),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 0.895790 3.001178 1.211735 2 6 0 0.896317 3.696894 0.000000 3 6 0 0.895790 3.001178 -1.211735 4 6 0 0.895790 1.613877 -1.213651 5 6 0 0.895962 0.899808 0.000000 6 6 0 0.895790 1.613877 1.213651 7 1 0 0.901083 1.068802 2.150628 8 6 0 0.915517 -0.538501 -0.000000 9 1 0 0.877864 -1.088027 -0.921023 10 1 0 0.877864 -1.088027 0.921023 11 1 0 0.901083 1.068802 -2.150628 12 1 0 0.887358 3.544599 -2.149099 13 1 0 0.901802 4.780796 0.000000 14 1 0 0.887358 3.544599 2.149099 15 17 0 3.394953 -1.109610 -0.000000 16 53 0 -1.918761 -1.371661 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8505072 0.3863841 0.2937712 Basis read from rwf: (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 160 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 256 basis functions, 422 primitive gaussians, 269 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 782.9054666309 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 0.895790 3.001178 1.211735 2 C 2 1.9255 1.100 0.896317 3.696894 0.000000 3 C 3 1.9255 1.100 0.895790 3.001178 -1.211735 4 C 4 1.9255 1.100 0.895790 1.613877 -1.213651 5 C 5 1.9255 1.100 0.895962 0.899808 0.000000 6 C 6 1.9255 1.100 0.895790 1.613877 1.213651 7 H 7 1.4430 1.100 0.901083 1.068802 2.150628 8 C 8 1.9255 1.100 0.915517 -0.538501 -0.000000 9 H 9 1.4430 1.100 0.877864 -1.088027 -0.921023 10 H 10 1.4430 1.100 0.877864 -1.088027 0.921023 11 H 11 1.4430 1.100 0.901083 1.068802 -2.150628 12 H 12 1.4430 1.100 0.887358 3.544599 -2.149099 13 H 13 1.4430 1.100 0.901802 4.780796 0.000000 14 H 14 1.4430 1.100 0.887358 3.544599 2.149099 15 Cl 15 1.9735 1.100 3.394953 -1.109610 -0.000000 16 I 16 2.2500 1.100 -1.918761 -1.371661 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 256 RedAO= T EigKep= 1.90D-04 NBF= 160 96 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 160 96 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240153/Gau-193874.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 -0.000000 -0.000000 0.003286 Ang= 0.38 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (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') 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= 8336667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 885 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 4.50D-15 for 975 192. Error on total polarization charges = 0.02978 SCF Done: E(RB3LYP) = -7650.96079028 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0004 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 0.000010140 0.000571112 -0.000050661 2 6 0.000039940 -0.000265426 -0.000022937 3 6 0.000048868 0.000571112 0.000016774 4 6 -0.000008203 -0.000414411 0.000114911 5 6 0.000261296 -0.000056880 -0.000150060 6 6 -0.000103385 -0.000414411 -0.000050828 7 1 0.000011767 0.000335412 0.000011402 8 6 -0.000896127 -0.001061941 0.000514638 9 1 0.001030804 -0.001378201 0.000248266 10 1 0.000305066 -0.001378201 -0.001015445 11 1 -0.000003918 0.000335412 -0.000015910 12 1 -0.000013792 -0.000500933 -0.000003854 13 1 -0.000001717 0.000386846 0.000000986 14 1 -0.000003622 -0.000500933 0.000013855 15 17 -0.000568065 0.001390561 0.000326235 16 53 -0.000109052 0.002380882 0.000062627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002380882 RMS 0.000618497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000892692 RMS 0.000232162 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00057 0.01381 0.01588 0.01737 0.01848 Eigenvalues --- 0.02020 0.02101 0.02156 0.02167 0.02200 Eigenvalues --- 0.02238 0.02290 0.02495 0.02633 0.03413 Eigenvalues --- 0.08367 0.12016 0.15050 0.15989 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.18636 0.21999 Eigenvalues --- 0.22000 0.23469 0.24996 0.31500 0.32879 Eigenvalues --- 0.35522 0.35522 0.35523 0.35570 0.35571 Eigenvalues --- 0.39866 0.41105 0.42041 0.45089 0.45322 Eigenvalues --- 0.46625 0.47821 Eigenvectors required to have negative eigenvalues: R16 R15 D33 D37 D38 1 -0.39237 0.36650 -0.29834 0.29791 -0.28379 D34 D39 D36 R17 R19 1 0.28376 0.27934 -0.27934 0.19333 0.19299 RFO step: Lambda0=7.317693961D-05 Lambda=-1.60618754D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03135520 RMS(Int)= 0.00130664 Iteration 2 RMS(Cart)= 0.00079471 RMS(Int)= 0.00066722 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00066722 ClnCor: largest displacement from symmetrization is 1.19D-04 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64043 0.00002 0.00000 0.00002 0.00002 2.64045 R2 2.62162 -0.00005 0.00000 -0.00006 -0.00006 2.62156 R3 2.04757 -0.00001 0.00000 0.00007 0.00007 2.04764 R4 2.64043 0.00002 0.00000 0.00002 0.00002 2.64045 R5 2.04830 -0.00000 0.00000 0.00002 0.00002 2.04832 R6 2.62162 -0.00005 0.00000 -0.00006 -0.00006 2.62156 R7 2.04757 -0.00001 0.00000 0.00007 0.00007 2.04764 R8 2.66099 0.00007 0.00000 -0.00009 -0.00009 2.66090 R9 2.04847 -0.00001 0.00000 -0.00003 -0.00004 2.04843 R10 2.66099 0.00007 0.00000 -0.00009 -0.00009 2.66090 R11 2.71826 -0.00027 0.00000 0.00042 0.00042 2.71868 R12 2.04847 -0.00001 0.00000 -0.00003 -0.00004 2.04843 R13 2.02799 0.00058 0.00000 0.00184 0.00087 2.02886 R14 2.02799 0.00055 0.00000 0.00121 0.00087 2.02886 R15 4.80814 -0.00050 0.00000 0.11908 0.11936 4.92750 R16 5.58263 0.00072 0.00000 -0.10533 -0.10541 5.47721 R17 5.06520 -0.00045 0.00000 0.04490 0.04483 5.11004 R18 5.58984 0.00089 0.00000 0.03268 0.03290 5.62273 R19 5.06520 -0.00045 0.00000 0.04472 0.04483 5.11004 R20 5.58984 0.00089 0.00000 0.03292 0.03290 5.62273 A1 2.09337 -0.00002 0.00000 0.00032 0.00033 2.09370 A2 2.09500 -0.00001 0.00000 -0.00012 -0.00012 2.09488 A3 2.09478 0.00002 0.00000 -0.00020 -0.00021 2.09458 A4 2.09920 0.00006 0.00000 -0.00066 -0.00066 2.09854 A5 2.09199 -0.00003 0.00000 0.00033 0.00033 2.09232 A6 2.09199 -0.00003 0.00000 0.00033 0.00033 2.09232 A7 2.09337 -0.00002 0.00000 0.00032 0.00033 2.09370 A8 2.09500 -0.00001 0.00000 -0.00012 -0.00012 2.09488 A9 2.09478 0.00002 0.00000 -0.00020 -0.00021 2.09458 A10 2.10124 -0.00003 0.00000 0.00026 0.00026 2.10150 A11 2.09905 0.00003 0.00000 -0.00011 -0.00011 2.09895 A12 2.08288 0.00000 0.00000 -0.00016 -0.00016 2.08272 A13 2.07795 0.00003 0.00000 -0.00052 -0.00052 2.07743 A14 2.10256 -0.00001 0.00000 0.00021 0.00021 2.10277 A15 2.10256 -0.00001 0.00000 0.00021 0.00021 2.10277 A16 2.10124 -0.00003 0.00000 0.00026 0.00026 2.10150 A17 2.09905 0.00003 0.00000 -0.00011 -0.00011 2.09895 A18 2.08288 0.00000 0.00000 -0.00016 -0.00016 2.08272 A19 2.10777 0.00010 0.00000 0.00471 0.00345 2.11122 A20 2.10777 0.00010 0.00000 0.00467 0.00345 2.11122 A21 1.81078 0.00005 0.00000 -0.02980 -0.02989 1.78089 A22 1.84311 -0.00006 0.00000 -0.03797 -0.03804 1.80506 A23 2.06363 -0.00018 0.00000 0.00005 -0.00299 2.06064 A24 2.62930 0.00002 0.00000 0.06776 0.06793 2.69723 A25 2.46559 -0.00010 0.00000 0.01576 0.01294 2.47853 A26 2.46559 -0.00010 0.00000 0.01572 0.01294 2.47853 A27 0.70153 0.00023 0.00000 -0.00591 -0.00675 0.69477 A28 0.63326 0.00004 0.00000 -0.00334 -0.00414 0.62912 D1 0.00087 -0.00003 0.00000 -0.00124 -0.00126 -0.00038 D2 -3.13576 -0.00009 0.00000 -0.00167 -0.00168 -3.13744 D3 -3.13216 -0.00019 0.00000 -0.00148 -0.00146 -3.13363 D4 0.01439 -0.00025 0.00000 -0.00191 -0.00188 0.01251 D5 -0.00029 -0.00001 0.00000 0.00019 0.00021 -0.00008 D6 3.13550 0.00013 0.00000 -0.00079 -0.00081 3.13470 D7 3.13275 0.00016 0.00000 0.00043 0.00042 3.13316 D8 -0.01464 0.00029 0.00000 -0.00055 -0.00060 -0.01524 D9 -0.00087 0.00003 0.00000 0.00124 0.00126 0.00038 D10 3.13216 0.00019 0.00000 0.00148 0.00146 3.13363 D11 3.13576 0.00009 0.00000 0.00167 0.00168 3.13744 D12 -0.01439 0.00025 0.00000 0.00191 0.00188 -0.01251 D13 0.00029 0.00001 0.00000 -0.00019 -0.00021 0.00008 D14 -3.13550 -0.00013 0.00000 0.00079 0.00081 -3.13470 D15 -3.13275 -0.00016 0.00000 -0.00043 -0.00042 -3.13316 D16 0.01464 -0.00029 0.00000 0.00055 0.00060 0.01524 D17 0.00028 -0.00004 0.00000 -0.00084 -0.00082 -0.00054 D18 -3.12582 -0.00004 0.00000 0.00555 0.00556 -3.12026 D19 3.13613 0.00009 0.00000 -0.00181 -0.00183 3.13430 D20 0.01003 0.00009 0.00000 0.00457 0.00455 0.01458 D21 -0.00028 0.00004 0.00000 0.00084 0.00082 0.00054 D22 -3.13613 -0.00009 0.00000 0.00181 0.00183 -3.13430 D23 3.12582 0.00004 0.00000 -0.00555 -0.00556 3.12026 D24 -0.01003 -0.00009 0.00000 -0.00457 -0.00455 -0.01458 D25 -0.05681 0.00006 0.00000 0.05399 0.05398 -0.00282 D26 -3.10050 -0.00006 0.00000 -0.06053 -0.06046 3.12223 D27 1.56294 -0.00000 0.00000 -0.00327 -0.00324 1.55970 D28 -1.57865 0.00000 0.00000 -0.00316 -0.00324 -1.58189 D29 3.10050 0.00005 0.00000 0.06047 0.06046 -3.12223 D30 0.05681 -0.00006 0.00000 -0.05404 -0.05398 0.00282 D31 -1.56294 -0.00000 0.00000 0.00322 0.00324 -1.55970 D32 1.57865 0.00000 0.00000 0.00332 0.00324 1.58189 D33 0.73920 -0.00022 0.00000 -0.11208 -0.11162 0.62758 D34 -0.16698 0.00033 0.00000 0.10620 0.10638 -0.06060 D35 0.54076 0.00012 0.00000 0.02223 0.01946 0.56022 D36 0.16499 -0.00033 0.00000 -0.10484 -0.10508 0.05992 D37 -0.73920 0.00021 0.00000 0.11191 0.11162 -0.62758 D38 0.16698 -0.00033 0.00000 -0.10622 -0.10638 0.06060 D39 -0.16499 0.00033 0.00000 0.10484 0.10508 -0.05992 Item Value Threshold Converged? Maximum Force 0.000893 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.191206 0.001800 NO RMS Displacement 0.031393 0.001200 NO Predicted change in Energy=-4.018523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001945 -0.001214 -0.000833 2 6 0 0.001650 -0.006321 1.396422 3 6 0 1.208634 -0.001214 2.100348 4 6 0 2.412550 0.009426 1.411155 5 6 0 2.427705 0.015236 0.003160 6 6 0 1.203956 0.009426 -0.693343 7 1 0 1.209929 0.006970 -1.777305 8 6 0 3.675201 -0.000173 -0.713265 9 1 0 4.612572 -0.013704 -0.189982 10 1 0 3.695642 -0.013704 -1.786612 11 1 0 3.351799 0.006970 1.952285 12 1 0 1.204402 0.002273 3.183899 13 1 0 -0.938241 -0.018541 1.936193 14 1 0 -0.936072 0.002273 -0.543260 15 17 0 4.123064 -2.556037 -0.970469 16 53 0 4.284796 2.811704 -1.063350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397265 0.000000 3 C 2.423027 1.397265 0.000000 4 C 2.793715 2.410996 1.387268 0.000000 5 C 2.425819 2.797747 2.425819 1.408088 0.000000 6 C 1.387268 2.410996 2.793715 2.426852 1.408088 7 H 2.148289 3.395977 3.877662 3.407724 2.157105 8 C 3.741707 4.236248 3.741707 2.471344 1.438662 9 H 4.614523 4.876201 4.102751 2.721080 2.193578 10 H 4.102751 4.876201 4.614523 3.445660 2.193578 11 H 3.877662 3.395977 2.148289 1.083982 2.157105 12 H 3.404179 2.154475 1.083565 2.145295 3.407893 13 H 2.153211 1.083927 2.153211 3.391791 3.881668 14 H 1.083565 2.154475 3.404179 3.877249 3.407893 15 Cl 4.944789 5.393448 4.944789 3.896100 3.230115 16 I 5.232997 5.686570 5.232997 4.181058 3.522281 6 7 8 9 10 6 C 0.000000 7 H 1.083982 0.000000 8 C 2.471344 2.685106 0.000000 9 H 3.445660 3.754730 1.073626 0.000000 10 H 2.721080 2.485816 1.073626 1.841191 0.000000 11 H 3.407724 4.300866 2.685106 2.485816 3.754730 12 H 3.877249 4.961210 4.614406 4.795722 5.559902 13 H 3.391791 4.290146 5.320133 5.944087 5.944087 14 H 2.145295 2.475522 4.614406 5.559902 4.795722 15 Cl 3.896100 3.963123 2.607523 2.704115 2.704115 16 I 4.181058 4.222685 2.898417 2.975422 2.975422 11 12 13 14 15 11 H 0.000000 12 H 2.475522 0.000000 13 H 4.290146 2.479541 0.000000 14 H 4.961210 4.298063 2.479541 0.000000 15 Cl 3.963123 5.685272 6.364305 5.685272 0.000000 16 I 4.222685 5.951542 6.654897 5.951542 5.370980 16 16 I 0.000000 Stoichiometry C7H7ClI(1-) Framework group CS[SG(C3HClI),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 0.866834 2.942451 1.211514 2 6 0 0.866602 3.638571 -0.000000 3 6 0 0.866834 2.942451 -1.211514 4 6 0 0.866834 1.555184 -1.213426 5 6 0 0.866502 0.840824 -0.000000 6 6 0 0.866834 1.555184 1.213426 7 1 0 0.873469 1.010216 2.150433 8 6 0 0.892944 -0.597595 -0.000000 9 1 0 0.910710 -1.149737 -0.920596 10 1 0 0.910710 -1.149737 0.920596 11 1 0 0.873469 1.010216 -2.150433 12 1 0 0.859180 3.485696 -2.149031 13 1 0 0.870509 4.722491 -0.000000 14 1 0 0.859180 3.485696 2.149031 15 17 0 3.452694 -1.094442 -0.000000 16 53 0 -1.913459 -1.322109 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8485281 0.3960247 0.2990549 Basis read from rwf: (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 160 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 256 basis functions, 422 primitive gaussians, 269 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 787.8363491010 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 0.866834 2.942451 1.211514 2 C 2 1.9255 1.100 0.866602 3.638571 -0.000000 3 C 3 1.9255 1.100 0.866834 2.942451 -1.211514 4 C 4 1.9255 1.100 0.866834 1.555184 -1.213426 5 C 5 1.9255 1.100 0.866502 0.840824 0.000000 6 C 6 1.9255 1.100 0.866834 1.555184 1.213426 7 H 7 1.4430 1.100 0.873469 1.010216 2.150433 8 C 8 1.9255 1.100 0.892944 -0.597595 -0.000000 9 H 9 1.4430 1.100 0.910710 -1.149737 -0.920596 10 H 10 1.4430 1.100 0.910710 -1.149737 0.920596 11 H 11 1.4430 1.100 0.873469 1.010216 -2.150433 12 H 12 1.4430 1.100 0.859180 3.485696 -2.149031 13 H 13 1.4430 1.100 0.870509 4.722491 -0.000000 14 H 14 1.4430 1.100 0.859180 3.485696 2.149031 15 Cl 15 1.9735 1.100 3.452694 -1.094442 0.000000 16 I 16 2.2500 1.100 -1.913459 -1.322109 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 256 RedAO= T EigKep= 1.90D-04 NBF= 160 96 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 160 96 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240153/Gau-193874.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001486 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (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') 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= 8167500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 987 163. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 521 56. Error on total polarization charges = 0.02951 SCF Done: E(RB3LYP) = -7650.96090650 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0004 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 -0.000012512 0.000596688 0.000001902 2 6 0.000012315 -0.000180581 -0.000007072 3 6 -0.000007949 0.000596688 0.000009848 4 6 0.000018015 -0.000513858 -0.000028352 5 6 -0.000120874 -0.000718225 0.000069417 6 6 0.000033567 -0.000513858 -0.000001271 7 1 -0.000004819 0.000379284 -0.000005617 8 6 -0.001092648 0.002649033 0.000627498 9 1 0.000786445 -0.000770776 0.000457192 10 1 0.000001462 -0.000770776 -0.000909680 11 1 0.000002422 0.000379284 0.000006993 12 1 -0.000003773 -0.000508353 -0.000000836 13 1 0.000001950 0.000325934 -0.000001120 14 1 -0.000001179 -0.000508353 0.000003680 15 17 0.000212785 -0.000232850 -0.000122200 16 53 0.000174793 -0.000209279 -0.000100382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649033 RMS 0.000547130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848161 RMS 0.000215226 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 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00439 0.00853 0.01588 0.01738 0.01846 Eigenvalues --- 0.01888 0.02023 0.02101 0.02156 0.02167 Eigenvalues --- 0.02200 0.02254 0.02564 0.02580 0.02628 Eigenvalues --- 0.08451 0.12014 0.15083 0.15988 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.18562 0.21998 Eigenvalues --- 0.22000 0.23468 0.24996 0.31521 0.32804 Eigenvalues --- 0.35522 0.35522 0.35523 0.35570 0.35571 Eigenvalues --- 0.39847 0.41104 0.42041 0.45089 0.45320 Eigenvalues --- 0.46625 0.47820 Eigenvectors required to have negative eigenvalues: R16 R15 D37 D33 R17 1 -0.53881 0.46168 0.20316 -0.20292 0.19957 R19 D26 D29 D38 D34 1 0.19942 -0.19091 0.19086 -0.17820 0.17819 RFO step: Lambda0=6.274230639D-05 Lambda=-6.90557110D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00970187 RMS(Int)= 0.00008601 Iteration 2 RMS(Cart)= 0.00007234 RMS(Int)= 0.00004210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004210 ClnCor: largest displacement from symmetrization is 4.02D-05 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64045 -0.00000 0.00000 0.00006 0.00006 2.64050 R2 2.62156 0.00001 0.00000 -0.00010 -0.00010 2.62146 R3 2.04764 -0.00000 0.00000 -0.00004 -0.00005 2.04759 R4 2.64045 -0.00000 0.00000 0.00006 0.00006 2.64050 R5 2.04832 -0.00001 0.00000 -0.00002 -0.00002 2.04831 R6 2.62156 0.00001 0.00000 -0.00010 -0.00010 2.62146 R7 2.04764 -0.00000 0.00000 -0.00004 -0.00005 2.04759 R8 2.66090 -0.00002 0.00000 0.00023 0.00022 2.66112 R9 2.04843 0.00000 0.00000 -0.00000 0.00000 2.04843 R10 2.66090 -0.00002 0.00000 0.00023 0.00022 2.66112 R11 2.71868 0.00009 0.00000 -0.00098 -0.00098 2.71770 R12 2.04843 0.00000 0.00000 -0.00000 0.00000 2.04843 R13 2.02886 0.00085 0.00000 0.00200 0.00190 2.03076 R14 2.02886 0.00081 0.00000 0.00194 0.00190 2.03076 R15 4.92750 0.00039 0.00000 -0.04357 -0.04354 4.88396 R16 5.47721 -0.00039 0.00000 0.05789 0.05791 5.53513 R17 5.11004 -0.00004 0.00000 -0.03541 -0.03541 5.07463 R18 5.62273 0.00014 0.00000 0.03234 0.03235 5.65508 R19 5.11004 -0.00004 0.00000 -0.03544 -0.03541 5.07463 R20 5.62273 0.00014 0.00000 0.03238 0.03235 5.65508 A1 2.09370 -0.00001 0.00000 -0.00018 -0.00018 2.09352 A2 2.09488 -0.00000 0.00000 -0.00002 -0.00002 2.09486 A3 2.09458 0.00001 0.00000 0.00024 0.00023 2.09481 A4 2.09854 0.00001 0.00000 0.00041 0.00042 2.09897 A5 2.09232 -0.00001 0.00000 -0.00020 -0.00021 2.09211 A6 2.09232 -0.00001 0.00000 -0.00020 -0.00021 2.09211 A7 2.09370 -0.00001 0.00000 -0.00018 -0.00018 2.09352 A8 2.09488 -0.00000 0.00000 -0.00002 -0.00002 2.09486 A9 2.09458 0.00001 0.00000 0.00024 0.00023 2.09481 A10 2.10150 -0.00001 0.00000 -0.00019 -0.00019 2.10131 A11 2.09895 0.00000 0.00000 0.00020 0.00019 2.09913 A12 2.08272 0.00001 0.00000 0.00002 0.00002 2.08274 A13 2.07743 0.00002 0.00000 0.00031 0.00031 2.07775 A14 2.10277 -0.00001 0.00000 -0.00012 -0.00013 2.10265 A15 2.10277 -0.00001 0.00000 -0.00012 -0.00013 2.10265 A16 2.10150 -0.00001 0.00000 -0.00019 -0.00019 2.10131 A17 2.09895 0.00000 0.00000 0.00020 0.00019 2.09913 A18 2.08272 0.00001 0.00000 0.00002 0.00002 2.08274 A19 2.11122 0.00008 0.00000 -0.00030 -0.00031 2.11091 A20 2.11122 0.00008 0.00000 -0.00030 -0.00031 2.11091 A21 1.78089 -0.00023 0.00000 0.00867 0.00870 1.78959 A22 1.80506 0.00051 0.00000 0.00986 0.00987 1.81493 A23 2.06064 -0.00018 0.00000 0.00081 0.00073 2.06137 A24 2.69723 -0.00028 0.00000 -0.01853 -0.01856 2.67866 A25 2.47853 -0.00024 0.00000 -0.00253 -0.00278 2.47575 A26 2.47853 -0.00024 0.00000 -0.00254 -0.00278 2.47575 A27 0.69477 0.00026 0.00000 0.00590 0.00590 0.70067 A28 0.62912 0.00022 0.00000 -0.00295 -0.00297 0.62615 D1 -0.00038 -0.00003 0.00000 -0.00080 -0.00080 -0.00119 D2 -3.13744 -0.00006 0.00000 -0.00306 -0.00306 -3.14050 D3 -3.13363 -0.00020 0.00000 -0.00777 -0.00776 -3.14139 D4 0.01251 -0.00023 0.00000 -0.01003 -0.01002 0.00249 D5 -0.00008 -0.00001 0.00000 -0.00031 -0.00030 -0.00038 D6 3.13470 0.00015 0.00000 0.00586 0.00586 3.14055 D7 3.13316 0.00016 0.00000 0.00666 0.00666 3.13982 D8 -0.01524 0.00032 0.00000 0.01283 0.01282 -0.00243 D9 0.00038 0.00003 0.00000 0.00080 0.00080 0.00119 D10 3.13363 0.00020 0.00000 0.00777 0.00776 3.14139 D11 3.13744 0.00006 0.00000 0.00306 0.00306 3.14050 D12 -0.01251 0.00023 0.00000 0.01003 0.01002 -0.00249 D13 0.00008 0.00001 0.00000 0.00031 0.00030 0.00038 D14 -3.13470 -0.00015 0.00000 -0.00586 -0.00586 -3.14055 D15 -3.13316 -0.00016 0.00000 -0.00666 -0.00666 -3.13982 D16 0.01524 -0.00032 0.00000 -0.01283 -0.01282 0.00243 D17 -0.00054 -0.00005 0.00000 -0.00139 -0.00138 -0.00192 D18 -3.12026 -0.00005 0.00000 -0.00500 -0.00499 -3.12526 D19 3.13430 0.00011 0.00000 0.00472 0.00472 3.13902 D20 0.01458 0.00010 0.00000 0.00112 0.00111 0.01569 D21 0.00054 0.00005 0.00000 0.00139 0.00138 0.00192 D22 -3.13430 -0.00011 0.00000 -0.00472 -0.00472 -3.13902 D23 3.12026 0.00005 0.00000 0.00500 0.00499 3.12526 D24 -0.01458 -0.00010 0.00000 -0.00112 -0.00111 -0.01569 D25 -0.00282 0.00051 0.00000 -0.00577 -0.00576 -0.00858 D26 3.12223 -0.00051 0.00000 0.00942 0.00943 3.13166 D27 1.55970 -0.00000 0.00000 0.00183 0.00183 1.56154 D28 -1.58189 0.00001 0.00000 0.00184 0.00183 -1.58006 D29 -3.12223 0.00050 0.00000 -0.00943 -0.00943 -3.13166 D30 0.00282 -0.00051 0.00000 0.00575 0.00576 0.00858 D31 -1.55970 -0.00000 0.00000 -0.00183 -0.00183 -1.56154 D32 1.58189 0.00000 0.00000 -0.00182 -0.00183 1.58006 D33 0.62758 0.00012 0.00000 0.02936 0.02940 0.65698 D34 -0.06060 -0.00006 0.00000 -0.02870 -0.02868 -0.08927 D35 0.56022 0.00014 0.00000 -0.00310 -0.00316 0.55705 D36 0.05992 0.00006 0.00000 0.02828 0.02822 0.08813 D37 -0.62758 -0.00013 0.00000 -0.02938 -0.02940 -0.65698 D38 0.06060 0.00006 0.00000 0.02870 0.02868 0.08927 D39 -0.05992 -0.00006 0.00000 -0.02828 -0.02822 -0.08813 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.050596 0.001800 NO RMS Displacement 0.009720 0.001200 NO Predicted change in Energy=-2.802457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000862 -0.001746 0.000580 2 6 0 -0.000877 -0.003564 1.397873 3 6 0 1.205999 -0.001746 2.102060 4 6 0 2.409919 0.003307 1.412913 5 6 0 2.424866 0.007091 0.004791 6 6 0 1.201112 0.003307 -0.691956 7 1 0 1.207215 0.003766 -1.775921 8 6 0 3.671917 -0.007919 -0.711379 9 1 0 4.610089 -0.014310 -0.187328 10 1 0 3.692098 -0.014310 -1.785805 11 1 0 3.349236 0.003766 1.953931 12 1 0 1.201537 -0.002977 3.185589 13 1 0 -0.940809 -0.008543 1.937668 14 1 0 -0.938975 -0.002977 -0.541637 15 17 0 4.135509 -2.536505 -0.977616 16 53 0 4.311570 2.826744 -1.078726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397295 0.000000 3 C 2.423373 1.397295 0.000000 4 C 2.794025 2.410852 1.387217 0.000000 5 C 2.425748 2.797324 2.425748 1.408206 0.000000 6 C 1.387217 2.410852 2.794025 2.427279 1.408206 7 H 2.148356 3.395955 3.877985 3.408101 2.157225 8 C 3.741153 4.235372 3.741153 2.470907 1.438144 9 H 4.614795 4.875857 4.102351 2.720630 2.193756 10 H 4.102351 4.875857 4.614795 3.446170 2.193756 11 H 3.877985 3.395955 2.148356 1.083982 2.157225 12 H 3.404417 2.154467 1.083539 2.145369 3.407949 13 H 2.153104 1.083916 2.153104 3.391590 3.881240 14 H 1.083539 2.154467 3.404417 3.877550 3.407949 15 Cl 4.948883 5.400781 4.948883 3.891393 3.218898 16 I 5.268996 5.722009 5.268996 4.218570 3.561475 6 7 8 9 10 6 C 0.000000 7 H 1.083982 0.000000 8 C 2.470907 2.684798 0.000000 9 H 3.446170 3.755463 1.074634 0.000000 10 H 2.720630 2.484968 1.074634 1.843322 0.000000 11 H 3.408101 4.301168 2.684798 2.484968 3.755463 12 H 3.877550 4.961518 4.614018 4.795302 5.560376 13 H 3.391590 4.290093 5.319275 5.943745 5.943745 14 H 2.145369 2.475810 4.614018 5.560376 4.795302 15 Cl 3.891393 3.957926 2.584482 2.685377 2.685377 16 I 4.218570 4.253504 2.929063 2.992539 2.992539 11 12 13 14 15 11 H 0.000000 12 H 2.475810 0.000000 13 H 4.290093 2.479311 0.000000 14 H 4.961518 4.298140 2.479311 0.000000 15 Cl 3.957926 5.688518 6.376400 5.688518 0.000000 16 I 4.253504 5.988657 6.687673 5.988657 5.367090 16 16 I 0.000000 Stoichiometry C7H7ClI(1-) Framework group CS[SG(C3HClI),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 0.887232 2.956579 1.211686 2 6 0 0.886515 3.652458 0.000000 3 6 0 0.887232 2.956579 -1.211686 4 6 0 0.887232 1.569363 -1.213640 5 6 0 0.886049 0.855134 0.000000 6 6 0 0.887232 1.569363 1.213640 7 1 0 0.888758 1.024248 2.150584 8 6 0 0.906297 -0.582868 -0.000000 9 1 0 0.914700 -1.135415 -0.921661 10 1 0 0.914700 -1.135415 0.921661 11 1 0 0.888758 1.024248 -2.150584 12 1 0 0.886483 3.500056 -2.149070 13 1 0 0.887546 4.736374 0.000000 14 1 0 0.886483 3.500056 2.149070 15 17 0 3.436813 -1.108257 -0.000000 16 53 0 -1.925660 -1.330819 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8484980 0.3918347 0.2966656 Basis read from rwf: (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 160 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 256 basis functions, 422 primitive gaussians, 269 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 785.4391521599 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 0.887232 2.956579 1.211686 2 C 2 1.9255 1.100 0.886515 3.652458 0.000000 3 C 3 1.9255 1.100 0.887232 2.956579 -1.211686 4 C 4 1.9255 1.100 0.887232 1.569363 -1.213640 5 C 5 1.9255 1.100 0.886049 0.855134 0.000000 6 C 6 1.9255 1.100 0.887232 1.569363 1.213640 7 H 7 1.4430 1.100 0.888758 1.024248 2.150584 8 C 8 1.9255 1.100 0.906297 -0.582868 -0.000000 9 H 9 1.4430 1.100 0.914700 -1.135415 -0.921661 10 H 10 1.4430 1.100 0.914700 -1.135415 0.921661 11 H 11 1.4430 1.100 0.888758 1.024248 -2.150584 12 H 12 1.4430 1.100 0.886483 3.500056 -2.149070 13 H 13 1.4430 1.100 0.887546 4.736374 0.000000 14 H 14 1.4430 1.100 0.886483 3.500056 2.149070 15 Cl 15 1.9735 1.100 3.436813 -1.108257 -0.000000 16 I 16 2.2500 1.100 -1.925660 -1.330819 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 256 RedAO= T EigKep= 1.90D-04 NBF= 160 96 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 160 96 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240153/Gau-193874.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 0.001432 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (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') 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= 8207148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 707 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 967 203. Error on total polarization charges = 0.02963 SCF Done: E(RB3LYP) = -7650.96091071 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0004 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 0.000002767 0.000109714 -0.000008740 2 6 0.000015436 -0.000115574 -0.000008865 3 6 0.000008944 0.000109714 0.000002015 4 6 -0.000006568 -0.000110990 0.000034879 5 6 0.000082253 0.000046282 -0.000047237 6 6 -0.000033436 -0.000110990 -0.000011905 7 1 0.000000766 0.000081138 0.000006450 8 6 -0.000298035 0.000156048 0.000171159 9 1 0.000141173 -0.000074858 0.000016790 10 1 0.000056646 -0.000074858 -0.000130395 11 1 -0.000005185 0.000081138 -0.000003912 12 1 -0.000000251 -0.000093418 -0.000003036 13 1 -0.000000069 0.000111231 0.000000039 14 1 0.000002496 -0.000093418 0.000001747 15 17 0.000004762 -0.000042905 -0.000002735 16 53 0.000028301 0.000021746 -0.000016253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298035 RMS 0.000081243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117538 RMS 0.000033141 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 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00839 0.00471 0.01159 0.01588 0.01738 Eigenvalues --- 0.01798 0.02014 0.02101 0.02155 0.02167 Eigenvalues --- 0.02192 0.02200 0.02294 0.02518 0.02717 Eigenvalues --- 0.08456 0.11963 0.15085 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18164 0.21998 Eigenvalues --- 0.22000 0.23468 0.24996 0.31520 0.32716 Eigenvalues --- 0.35522 0.35522 0.35523 0.35570 0.35571 Eigenvalues --- 0.39818 0.41101 0.42041 0.45089 0.45319 Eigenvalues --- 0.46625 0.47818 Eigenvectors required to have negative eigenvalues: R16 R15 D30 D25 D26 1 0.57963 -0.54925 0.25210 -0.25197 0.24598 D29 R18 R20 R17 R19 1 -0.24585 0.15935 0.15887 -0.14566 -0.14530 RFO step: Lambda0=3.571668350D-07 Lambda=-2.04629105D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116702 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 9.61D-06 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64051 R2 2.62146 -0.00002 0.00000 -0.00005 -0.00005 2.62141 R3 2.04759 -0.00000 0.00000 -0.00001 -0.00001 2.04758 R4 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64051 R5 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R6 2.62146 -0.00002 0.00000 -0.00005 -0.00005 2.62141 R7 2.04759 -0.00000 0.00000 -0.00001 -0.00001 2.04758 R8 2.66112 0.00002 0.00000 0.00008 0.00008 2.66121 R9 2.04843 -0.00001 0.00000 -0.00002 -0.00002 2.04841 R10 2.66112 0.00002 0.00000 0.00008 0.00008 2.66121 R11 2.71770 -0.00008 0.00000 -0.00032 -0.00032 2.71738 R12 2.04843 -0.00001 0.00000 -0.00002 -0.00002 2.04841 R13 2.03076 0.00012 0.00000 0.00031 0.00031 2.03107 R14 2.03076 0.00011 0.00000 0.00032 0.00031 2.03107 R15 4.88396 0.00003 0.00000 -0.00212 -0.00212 4.88184 R16 5.53513 0.00000 0.00000 0.00483 0.00483 5.53996 R17 5.07463 0.00001 0.00000 -0.00226 -0.00226 5.07236 R18 5.65508 0.00002 0.00000 0.00409 0.00409 5.65917 R19 5.07463 0.00001 0.00000 -0.00226 -0.00226 5.07236 R20 5.65508 0.00002 0.00000 0.00409 0.00409 5.65917 A1 2.09352 -0.00000 0.00000 -0.00003 -0.00003 2.09349 A2 2.09486 0.00000 0.00000 0.00001 0.00001 2.09486 A3 2.09481 0.00000 0.00000 0.00003 0.00002 2.09483 A4 2.09897 0.00001 0.00000 0.00008 0.00008 2.09905 A5 2.09211 -0.00001 0.00000 -0.00004 -0.00004 2.09207 A6 2.09211 -0.00001 0.00000 -0.00004 -0.00004 2.09207 A7 2.09352 -0.00000 0.00000 -0.00003 -0.00003 2.09349 A8 2.09486 0.00000 0.00000 0.00001 0.00001 2.09486 A9 2.09481 0.00000 0.00000 0.00003 0.00002 2.09483 A10 2.10131 -0.00000 0.00000 -0.00003 -0.00003 2.10128 A11 2.09913 0.00000 0.00000 0.00003 0.00003 2.09917 A12 2.08274 0.00000 0.00000 -0.00001 -0.00001 2.08273 A13 2.07775 0.00000 0.00000 0.00003 0.00003 2.07778 A14 2.10265 -0.00000 0.00000 -0.00002 -0.00003 2.10262 A15 2.10265 -0.00000 0.00000 -0.00002 -0.00003 2.10262 A16 2.10131 -0.00000 0.00000 -0.00003 -0.00003 2.10128 A17 2.09913 0.00000 0.00000 0.00003 0.00003 2.09917 A18 2.08274 0.00000 0.00000 -0.00001 -0.00001 2.08273 A19 2.11091 0.00003 0.00000 0.00021 0.00021 2.11112 A20 2.11091 0.00003 0.00000 0.00021 0.00021 2.11112 A21 1.78959 -0.00004 0.00000 0.00020 0.00020 1.78979 A22 1.81493 0.00008 0.00000 0.00056 0.00056 1.81549 A23 2.06137 -0.00007 0.00000 -0.00042 -0.00042 2.06095 A24 2.67866 -0.00004 0.00000 -0.00075 -0.00075 2.67791 A25 2.47575 -0.00002 0.00000 0.00000 0.00000 2.47575 A26 2.47575 -0.00002 0.00000 0.00000 0.00000 2.47575 A27 0.70067 0.00002 0.00000 0.00035 0.00034 0.70102 A28 0.62615 0.00002 0.00000 -0.00045 -0.00045 0.62570 D1 -0.00119 0.00000 0.00000 0.00030 0.00030 -0.00089 D2 -3.14050 -0.00003 0.00000 -0.00144 -0.00144 3.14125 D3 -3.14139 -0.00003 0.00000 -0.00132 -0.00132 3.14048 D4 0.00249 -0.00006 0.00000 -0.00306 -0.00306 -0.00057 D5 -0.00038 -0.00000 0.00000 -0.00026 -0.00026 -0.00064 D6 3.14055 0.00002 0.00000 0.00102 0.00102 3.14158 D7 3.13982 0.00003 0.00000 0.00136 0.00136 3.14118 D8 -0.00243 0.00005 0.00000 0.00264 0.00264 0.00021 D9 0.00119 -0.00000 0.00000 -0.00030 -0.00030 0.00089 D10 3.14139 0.00003 0.00000 0.00132 0.00132 -3.14048 D11 3.14050 0.00003 0.00000 0.00144 0.00144 -3.14125 D12 -0.00249 0.00006 0.00000 0.00306 0.00306 0.00057 D13 0.00038 0.00000 0.00000 0.00026 0.00026 0.00064 D14 -3.14055 -0.00002 0.00000 -0.00102 -0.00102 -3.14158 D15 -3.13982 -0.00003 0.00000 -0.00136 -0.00136 -3.14118 D16 0.00243 -0.00005 0.00000 -0.00264 -0.00264 -0.00021 D17 -0.00192 -0.00000 0.00000 -0.00021 -0.00021 -0.00213 D18 -3.12526 0.00002 0.00000 0.00119 0.00119 -3.12406 D19 3.13902 0.00002 0.00000 0.00106 0.00106 3.14008 D20 0.01569 0.00005 0.00000 0.00246 0.00246 0.01815 D21 0.00192 0.00000 0.00000 0.00021 0.00021 0.00213 D22 -3.13902 -0.00002 0.00000 -0.00106 -0.00106 -3.14008 D23 3.12526 -0.00002 0.00000 -0.00119 -0.00119 3.12406 D24 -0.01569 -0.00005 0.00000 -0.00246 -0.00246 -0.01815 D25 -0.00858 0.00004 0.00000 -0.00063 -0.00063 -0.00921 D26 3.13166 -0.00006 0.00000 -0.00080 -0.00080 3.13086 D27 1.56154 -0.00001 0.00000 -0.00071 -0.00071 1.56082 D28 -1.58006 -0.00001 0.00000 -0.00071 -0.00071 -1.58077 D29 -3.13166 0.00006 0.00000 0.00080 0.00080 -3.13086 D30 0.00858 -0.00004 0.00000 0.00063 0.00063 0.00921 D31 -1.56154 0.00001 0.00000 0.00071 0.00071 -1.56082 D32 1.58006 0.00001 0.00000 0.00071 0.00071 1.58077 D33 0.65698 0.00002 0.00000 0.00120 0.00120 0.65818 D34 -0.08927 0.00001 0.00000 -0.00097 -0.00097 -0.09025 D35 0.55705 0.00004 0.00000 0.00013 0.00013 0.55718 D36 0.08813 -0.00001 0.00000 0.00095 0.00095 0.08908 D37 -0.65698 -0.00003 0.00000 -0.00120 -0.00120 -0.65818 D38 0.08927 -0.00001 0.00000 0.00097 0.00097 0.09025 D39 -0.08813 0.00001 0.00000 -0.00095 -0.00095 -0.08908 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005918 0.001800 NO RMS Displacement 0.001167 0.001200 YES Predicted change in Energy=-8.445308D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000992 -0.002063 0.000619 2 6 0 -0.000948 -0.004355 1.397914 3 6 0 1.205900 -0.002063 2.102153 4 6 0 2.409802 0.003571 1.413035 5 6 0 2.424729 0.007786 0.004869 6 6 0 1.200948 0.003571 -0.691917 7 1 0 1.207069 0.005357 -1.775869 8 6 0 3.671623 -0.008098 -0.711211 9 1 0 4.610043 -0.014905 -0.187275 10 1 0 3.692029 -0.014905 -1.785792 11 1 0 3.349117 0.005357 1.954031 12 1 0 1.201403 -0.004901 3.185674 13 1 0 -0.940882 -0.008440 1.937710 14 1 0 -0.939116 -0.004901 -0.541563 15 17 0 4.134115 -2.535804 -0.976816 16 53 0 4.314702 2.828178 -1.080525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397297 0.000000 3 C 2.423434 1.397297 0.000000 4 C 2.794080 2.410811 1.387190 0.000000 5 C 2.425745 2.797254 2.425745 1.408251 0.000000 6 C 1.387190 2.410811 2.794080 2.427375 1.408251 7 H 2.148343 3.395924 3.878029 3.408178 2.157251 8 C 3.740968 4.235115 3.740968 2.470779 1.437974 9 H 4.614880 4.875877 4.102419 2.720734 2.193862 10 H 4.102419 4.875877 4.614880 3.446293 2.193862 11 H 3.878029 3.395924 2.148343 1.083971 2.157251 12 H 3.404458 2.154468 1.083534 2.145355 3.407962 13 H 2.153080 1.083916 2.153080 3.391536 3.881170 14 H 1.083534 2.154468 3.404458 3.877600 3.407962 15 Cl 4.947154 5.398733 4.947154 3.890124 3.218005 16 I 5.272983 5.726319 5.272983 4.221952 3.564363 6 7 8 9 10 6 C 0.000000 7 H 1.083971 0.000000 8 C 2.470779 2.684717 0.000000 9 H 3.446293 3.755566 1.074796 0.000000 10 H 2.720734 2.485063 1.074796 1.843368 0.000000 11 H 3.408178 4.301223 2.684717 2.485063 3.755566 12 H 3.877600 4.961556 4.613860 4.795385 5.560467 13 H 3.391536 4.290053 5.319022 5.943768 5.943768 14 H 2.145355 2.475828 4.613860 5.560467 4.795385 15 Cl 3.890124 3.957725 2.583359 2.684179 2.684179 16 I 4.221952 4.255490 2.931621 2.994702 2.994702 11 12 13 14 15 11 H 0.000000 12 H 2.475828 0.000000 13 H 4.290053 2.479276 0.000000 14 H 4.961556 4.298153 2.479276 0.000000 15 Cl 3.957725 5.686175 6.374765 5.686175 0.000000 16 I 4.255490 5.993281 6.691585 5.993281 5.368023 16 16 I 0.000000 Stoichiometry C7H7ClI(1-) Framework group CS[SG(C3HClI),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 0.887007 2.958400 1.211717 2 6 0 0.886472 3.654231 -0.000000 3 6 0 0.887007 2.958400 -1.211717 4 6 0 0.887007 1.571211 -1.213688 5 6 0 0.885694 0.856977 -0.000000 6 6 0 0.887007 1.571211 1.213688 7 1 0 0.887436 1.026082 2.150612 8 6 0 0.907418 -0.580833 0.000000 9 1 0 0.916471 -1.133647 -0.921684 10 1 0 0.916471 -1.133647 0.921684 11 1 0 0.887436 1.026082 -2.150612 12 1 0 0.887638 3.501910 -2.149076 13 1 0 0.886155 4.738146 -0.000000 14 1 0 0.887638 3.501910 2.149076 15 17 0 3.437271 -1.103894 -0.000000 16 53 0 -1.925821 -1.333929 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8491156 0.3912503 0.2964075 Basis read from rwf: (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 160 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 256 basis functions, 422 primitive gaussians, 269 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 785.2120685614 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 0.887007 2.958400 1.211717 2 C 2 1.9255 1.100 0.886472 3.654231 0.000000 3 C 3 1.9255 1.100 0.887007 2.958400 -1.211717 4 C 4 1.9255 1.100 0.887007 1.571211 -1.213688 5 C 5 1.9255 1.100 0.885694 0.856977 -0.000000 6 C 6 1.9255 1.100 0.887007 1.571211 1.213688 7 H 7 1.4430 1.100 0.887436 1.026082 2.150612 8 C 8 1.9255 1.100 0.907418 -0.580833 0.000000 9 H 9 1.4430 1.100 0.916471 -1.133647 -0.921684 10 H 10 1.4430 1.100 0.916471 -1.133647 0.921684 11 H 11 1.4430 1.100 0.887436 1.026082 -2.150612 12 H 12 1.4430 1.100 0.887638 3.501910 -2.149076 13 H 13 1.4430 1.100 0.886155 4.738146 0.000000 14 H 14 1.4430 1.100 0.887638 3.501910 2.149076 15 Cl 15 1.9735 1.100 3.437271 -1.103894 -0.000000 16 I 16 2.2500 1.100 -1.925821 -1.333929 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 256 RedAO= T EigKep= 1.90D-04 NBF= 160 96 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 160 96 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240153/Gau-193874.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000409 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (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') 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= 8207148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 881 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 874 274. Error on total polarization charges = 0.02963 SCF Done: E(RB3LYP) = -7650.96091175 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0004 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 0.000000192 -0.000003537 -0.000002910 2 6 0.000002372 0.000003850 -0.000001362 3 6 0.000002610 -0.000003537 0.000001300 4 6 -0.000004755 -0.000004307 0.000011055 5 6 0.000036680 0.000008739 -0.000021065 6 6 -0.000011945 -0.000004307 -0.000001465 7 1 0.000002177 0.000008466 0.000000464 8 6 -0.000105799 0.000015215 0.000060759 9 1 0.000033043 0.000002134 -0.000014178 10 1 0.000028899 0.000002134 -0.000021395 11 1 0.000000697 0.000008466 -0.000002114 12 1 -0.000001156 -0.000005750 -0.000001319 13 1 -0.000000644 0.000020142 0.000000370 14 1 0.000000556 -0.000005750 0.000001663 15 17 0.000003533 -0.000037533 -0.000002029 16 53 0.000013539 -0.000004424 -0.000007775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105799 RMS 0.000021549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031162 RMS 0.000008214 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 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00918 0.00434 0.01177 0.01588 0.01634 Eigenvalues --- 0.01738 0.01963 0.02025 0.02101 0.02156 Eigenvalues --- 0.02167 0.02200 0.02296 0.02540 0.02753 Eigenvalues --- 0.08456 0.11856 0.15085 0.15981 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.17957 0.21997 Eigenvalues --- 0.22000 0.23468 0.24996 0.31520 0.32682 Eigenvalues --- 0.35521 0.35522 0.35523 0.35570 0.35571 Eigenvalues --- 0.39777 0.41097 0.42041 0.45089 0.45317 Eigenvalues --- 0.46625 0.47815 Eigenvectors required to have negative eigenvalues: R16 R15 D30 D25 D26 1 -0.56878 0.56140 -0.25440 0.25426 -0.25292 D29 R18 R20 R17 R19 1 0.25278 -0.15116 -0.15068 0.14964 0.14928 RFO step: Lambda0=1.717428525D-08 Lambda=-8.99896359D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034533 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.76D-06 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64051 0.00000 0.00000 0.00000 0.00000 2.64051 R2 2.62141 -0.00000 0.00000 -0.00001 -0.00001 2.62140 R3 2.04758 -0.00000 0.00000 -0.00000 -0.00001 2.04758 R4 2.64051 0.00000 0.00000 0.00000 0.00000 2.64051 R5 2.04830 0.00000 0.00000 0.00000 0.00000 2.04831 R6 2.62141 -0.00000 0.00000 -0.00001 -0.00001 2.62140 R7 2.04758 -0.00000 0.00000 -0.00000 -0.00001 2.04758 R8 2.66121 0.00001 0.00000 0.00003 0.00003 2.66123 R9 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R10 2.66121 0.00001 0.00000 0.00003 0.00003 2.66123 R11 2.71738 -0.00003 0.00000 -0.00011 -0.00011 2.71726 R12 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R13 2.03107 0.00002 0.00000 0.00007 0.00007 2.03114 R14 2.03107 0.00002 0.00000 0.00006 0.00007 2.03114 R15 4.88184 0.00001 0.00000 -0.00038 -0.00038 4.88147 R16 5.53996 0.00001 0.00000 0.00119 0.00119 5.54115 R17 5.07236 0.00001 0.00000 -0.00006 -0.00006 5.07231 R18 5.65917 -0.00000 0.00000 0.00023 0.00023 5.65940 R19 5.07236 0.00001 0.00000 -0.00006 -0.00006 5.07231 R20 5.65917 -0.00000 0.00000 0.00023 0.00023 5.65940 A1 2.09349 -0.00000 0.00000 -0.00001 -0.00001 2.09348 A2 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A3 2.09483 0.00000 0.00000 0.00001 0.00001 2.09484 A4 2.09905 0.00000 0.00000 0.00002 0.00002 2.09907 A5 2.09207 -0.00000 0.00000 -0.00001 -0.00001 2.09206 A6 2.09207 -0.00000 0.00000 -0.00001 -0.00001 2.09206 A7 2.09349 -0.00000 0.00000 -0.00001 -0.00001 2.09348 A8 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A9 2.09483 0.00000 0.00000 0.00001 0.00001 2.09484 A10 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A11 2.09917 0.00000 0.00000 0.00002 0.00002 2.09918 A12 2.08273 -0.00000 0.00000 -0.00002 -0.00002 2.08272 A13 2.07778 -0.00000 0.00000 -0.00000 -0.00000 2.07777 A14 2.10262 0.00000 0.00000 -0.00000 -0.00000 2.10262 A15 2.10262 0.00000 0.00000 -0.00000 -0.00000 2.10262 A16 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A17 2.09917 0.00000 0.00000 0.00002 0.00002 2.09918 A18 2.08273 -0.00000 0.00000 -0.00002 -0.00002 2.08272 A19 2.11112 0.00002 0.00000 0.00011 0.00011 2.11123 A20 2.11112 0.00002 0.00000 0.00011 0.00011 2.11123 A21 1.78979 -0.00001 0.00000 0.00017 0.00017 1.78995 A22 1.81549 0.00002 0.00000 0.00037 0.00037 1.81586 A23 2.06095 -0.00003 0.00000 -0.00023 -0.00023 2.06072 A24 2.67791 -0.00001 0.00000 -0.00054 -0.00054 2.67737 A25 2.47575 -0.00000 0.00000 -0.00001 -0.00001 2.47574 A26 2.47575 -0.00000 0.00000 -0.00001 -0.00001 2.47574 A27 0.70102 -0.00000 0.00000 -0.00002 -0.00002 0.70100 A28 0.62570 0.00000 0.00000 -0.00005 -0.00005 0.62565 D1 -0.00089 -0.00001 0.00000 -0.00018 -0.00018 -0.00107 D2 3.14125 -0.00001 0.00000 -0.00031 -0.00031 3.14095 D3 3.14048 -0.00000 0.00000 -0.00024 -0.00024 3.14023 D4 -0.00057 -0.00001 0.00000 -0.00036 -0.00036 -0.00093 D5 -0.00064 0.00000 0.00000 0.00009 0.00009 -0.00055 D6 3.14158 0.00000 0.00000 0.00022 0.00022 -3.14139 D7 3.14118 0.00000 0.00000 0.00015 0.00015 3.14133 D8 0.00021 0.00000 0.00000 0.00027 0.00027 0.00049 D9 0.00089 0.00001 0.00000 0.00018 0.00018 0.00107 D10 -3.14048 0.00000 0.00000 0.00024 0.00024 -3.14023 D11 -3.14125 0.00001 0.00000 0.00031 0.00031 -3.14095 D12 0.00057 0.00001 0.00000 0.00036 0.00036 0.00093 D13 0.00064 -0.00000 0.00000 -0.00009 -0.00009 0.00055 D14 -3.14158 -0.00000 0.00000 -0.00022 -0.00022 3.14139 D15 -3.14118 -0.00000 0.00000 -0.00015 -0.00015 -3.14133 D16 -0.00021 -0.00000 0.00000 -0.00027 -0.00027 -0.00049 D17 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D18 -3.12406 0.00001 0.00000 0.00034 0.00034 -3.12372 D19 3.14008 0.00000 0.00000 0.00013 0.00013 3.14021 D20 0.01815 0.00001 0.00000 0.00046 0.00046 0.01861 D21 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D22 -3.14008 -0.00000 0.00000 -0.00013 -0.00013 -3.14021 D23 3.12406 -0.00001 0.00000 -0.00034 -0.00034 3.12372 D24 -0.01815 -0.00001 0.00000 -0.00046 -0.00046 -0.01861 D25 -0.00921 0.00000 0.00000 -0.00046 -0.00046 -0.00967 D26 3.13086 -0.00001 0.00000 0.00012 0.00012 3.13098 D27 1.56082 -0.00000 0.00000 -0.00017 -0.00017 1.56065 D28 -1.58077 -0.00000 0.00000 -0.00017 -0.00017 -1.58094 D29 -3.13086 0.00001 0.00000 -0.00012 -0.00012 -3.13098 D30 0.00921 -0.00000 0.00000 0.00046 0.00046 0.00967 D31 -1.56082 0.00000 0.00000 0.00017 0.00017 -1.56065 D32 1.58077 0.00000 0.00000 0.00017 0.00017 1.58094 D33 0.65818 0.00001 0.00000 0.00089 0.00089 0.65907 D34 -0.09025 0.00000 0.00000 -0.00074 -0.00074 -0.09099 D35 0.55718 0.00001 0.00000 0.00002 0.00002 0.55720 D36 0.08908 -0.00000 0.00000 0.00073 0.00073 0.08981 D37 -0.65818 -0.00001 0.00000 -0.00089 -0.00089 -0.65907 D38 0.09025 -0.00000 0.00000 0.00074 0.00074 0.09099 D39 -0.08908 0.00000 0.00000 -0.00073 -0.00073 -0.08981 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002379 0.001800 NO RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-3.640686D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001083 -0.002230 0.000663 2 6 0 -0.001025 -0.004518 1.397958 3 6 0 1.205816 -0.002230 2.102209 4 6 0 2.409717 0.003618 1.413096 5 6 0 2.424645 0.007940 0.004918 6 6 0 1.200851 0.003618 -0.691874 7 1 0 1.206987 0.005606 -1.775825 8 6 0 3.671486 -0.008145 -0.711132 9 1 0 4.609999 -0.014764 -0.187288 10 1 0 3.692018 -0.014764 -1.785747 11 1 0 3.349038 0.005606 1.954079 12 1 0 1.201305 -0.005292 3.185726 13 1 0 -0.940961 -0.008483 1.937755 14 1 0 -0.939211 -0.005292 -0.541505 15 17 0 4.133999 -2.535643 -0.976749 16 53 0 4.315960 2.828359 -1.081248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397297 0.000000 3 C 2.423448 1.397297 0.000000 4 C 2.794093 2.410803 1.387187 0.000000 5 C 2.425753 2.797248 2.425753 1.408264 0.000000 6 C 1.387187 2.410803 2.794093 2.427397 1.408264 7 H 2.148349 3.395923 3.878042 3.408193 2.157253 8 C 3.740916 4.235046 3.740916 2.470738 1.437914 9 H 4.614928 4.875926 4.102489 2.720810 2.193907 10 H 4.102489 4.875926 4.614928 3.446336 2.193907 11 H 3.878042 3.395923 2.148349 1.083970 2.157253 12 H 3.404464 2.154463 1.083531 2.145356 3.407973 13 H 2.153076 1.083917 2.153076 3.391527 3.881164 14 H 1.083531 2.154463 3.404464 3.877610 3.407973 15 Cl 4.946960 5.398541 4.946960 3.890033 3.217977 16 I 5.274432 5.727828 5.274432 4.223112 3.565332 6 7 8 9 10 6 C 0.000000 7 H 1.083970 0.000000 8 C 2.470738 2.684681 0.000000 9 H 3.446336 3.755576 1.074832 0.000000 10 H 2.720810 2.485134 1.074832 1.843302 0.000000 11 H 3.408193 4.301228 2.684681 2.485134 3.755576 12 H 3.877610 4.961566 4.613817 4.795467 5.560511 13 H 3.391527 4.290053 5.318954 5.943820 5.943820 14 H 2.145356 2.475849 4.613817 5.560511 4.795467 15 Cl 3.890033 3.957760 2.583160 2.684148 2.684148 16 I 4.223112 4.256299 2.932249 2.994824 2.994824 11 12 13 14 15 11 H 0.000000 12 H 2.475849 0.000000 13 H 4.290053 2.479263 0.000000 14 H 4.961566 4.298146 2.479263 0.000000 15 Cl 3.957760 5.685909 6.374644 5.685909 0.000000 16 I 4.256299 5.994808 6.693076 5.994808 5.368104 16 16 I 0.000000 Stoichiometry C7H7ClI(1-) Framework group CS[SG(C3HClI),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 0.886803 2.959223 1.211724 2 6 0 0.886158 3.655042 -0.000000 3 6 0 0.886803 2.959223 -1.211724 4 6 0 0.886803 1.572038 -1.213698 5 6 0 0.885493 0.857795 -0.000000 6 6 0 0.886803 1.572038 1.213698 7 1 0 0.887114 1.026896 2.150614 8 6 0 0.907640 -0.579949 -0.000000 9 1 0 0.916591 -1.132889 -0.921651 10 1 0 0.916591 -1.132889 0.921651 11 1 0 0.887114 1.026896 -2.150614 12 1 0 0.887573 3.502744 -2.149073 13 1 0 0.885552 4.738959 -0.000000 14 1 0 0.887573 3.502744 2.149073 15 17 0 3.437365 -1.102645 -0.000000 16 53 0 -1.925704 -1.335093 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8492223 0.3910744 0.2963198 Basis read from rwf: (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 160 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 256 basis functions, 422 primitive gaussians, 269 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 785.1359918911 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 0.886803 2.959223 1.211724 2 C 2 1.9255 1.100 0.886158 3.655042 -0.000000 3 C 3 1.9255 1.100 0.886803 2.959223 -1.211724 4 C 4 1.9255 1.100 0.886803 1.572038 -1.213698 5 C 5 1.9255 1.100 0.885493 0.857795 -0.000000 6 C 6 1.9255 1.100 0.886803 1.572038 1.213698 7 H 7 1.4430 1.100 0.887114 1.026896 2.150614 8 C 8 1.9255 1.100 0.907640 -0.579949 -0.000000 9 H 9 1.4430 1.100 0.916591 -1.132889 -0.921651 10 H 10 1.4430 1.100 0.916591 -1.132889 0.921651 11 H 11 1.4430 1.100 0.887114 1.026896 -2.150614 12 H 12 1.4430 1.100 0.887573 3.502744 -2.149073 13 H 13 1.4430 1.100 0.885552 4.738959 -0.000000 14 H 14 1.4430 1.100 0.887573 3.502744 2.149073 15 Cl 15 1.9735 1.100 3.437365 -1.102645 -0.000000 16 I 16 2.2500 1.100 -1.925704 -1.335093 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 256 RedAO= T EigKep= 1.90D-04 NBF= 160 96 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 160 96 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240153/Gau-193874.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000159 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (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') 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= 8207148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 700 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1297. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 520 55. Error on total polarization charges = 0.02963 SCF Done: E(RB3LYP) = -7650.96091183 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0004 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 0.000002119 0.000000922 -0.000003275 2 6 0.000000068 0.000001785 -0.000000039 3 6 0.000003896 0.000000922 -0.000000180 4 6 -0.000002936 0.000004387 0.000007935 5 6 0.000021449 -0.000002596 -0.000012318 6 6 -0.000008333 0.000004387 -0.000001463 7 1 0.000001094 -0.000002641 0.000000251 8 6 -0.000041743 -0.000001548 0.000023973 9 1 0.000004835 0.000001483 -0.000011947 10 1 0.000012756 0.000001483 0.000001845 11 1 0.000000335 -0.000002641 -0.000001071 12 1 -0.000000534 0.000004779 -0.000000114 13 1 0.000000134 0.000006453 -0.000000077 14 1 -0.000000171 0.000004779 0.000000518 15 17 0.000000005 -0.000024045 -0.000000003 16 53 0.000007025 0.000002091 -0.000004034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041743 RMS 0.000009403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020039 RMS 0.000003545 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 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00884 0.00401 0.01128 0.01543 0.01588 Eigenvalues --- 0.01738 0.01937 0.02029 0.02101 0.02161 Eigenvalues --- 0.02167 0.02200 0.02304 0.02561 0.02731 Eigenvalues --- 0.08455 0.11636 0.15085 0.15979 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.17897 0.21996 Eigenvalues --- 0.22000 0.23468 0.24996 0.31520 0.32666 Eigenvalues --- 0.35521 0.35522 0.35523 0.35570 0.35571 Eigenvalues --- 0.39713 0.41093 0.42041 0.45089 0.45315 Eigenvalues --- 0.46625 0.47814 Eigenvectors required to have negative eigenvalues: R16 R15 D26 D29 D30 1 -0.57991 0.54555 -0.26002 0.25990 -0.24970 D25 R18 R20 R17 R19 1 0.24959 -0.16401 -0.16361 0.13606 0.13576 RFO step: Lambda0=1.620510210D-10 Lambda=-1.51219379D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009861 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.46D-07 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64051 0.00000 0.00000 0.00000 0.00000 2.64051 R2 2.62140 -0.00000 0.00000 -0.00001 -0.00001 2.62139 R3 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R4 2.64051 0.00000 0.00000 0.00000 0.00000 2.64051 R5 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R6 2.62140 -0.00000 0.00000 -0.00001 -0.00001 2.62139 R7 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R8 2.66123 0.00000 0.00000 0.00002 0.00002 2.66125 R9 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R10 2.66123 0.00000 0.00000 0.00002 0.00002 2.66125 R11 2.71726 -0.00002 0.00000 -0.00007 -0.00007 2.71719 R12 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R13 2.03114 0.00000 0.00000 0.00000 0.00000 2.03114 R14 2.03114 -0.00000 0.00000 0.00000 0.00000 2.03114 R15 4.88147 0.00001 0.00000 0.00025 0.00025 4.88171 R16 5.54115 0.00001 0.00000 0.00038 0.00038 5.54152 R17 5.07231 0.00001 0.00000 0.00021 0.00021 5.07252 R18 5.65940 0.00000 0.00000 0.00010 0.00010 5.65950 R19 5.07231 0.00001 0.00000 0.00021 0.00021 5.07252 R20 5.65940 0.00000 0.00000 0.00010 0.00010 5.65950 A1 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A2 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A3 2.09484 0.00000 0.00000 0.00001 0.00001 2.09485 A4 2.09907 0.00000 0.00000 0.00001 0.00001 2.09908 A5 2.09206 -0.00000 0.00000 -0.00001 -0.00001 2.09205 A6 2.09206 -0.00000 0.00000 -0.00001 -0.00001 2.09205 A7 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A8 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A9 2.09484 0.00000 0.00000 0.00001 0.00001 2.09485 A10 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A11 2.09918 0.00000 0.00000 0.00001 0.00001 2.09920 A12 2.08272 -0.00000 0.00000 -0.00001 -0.00001 2.08271 A13 2.07777 0.00000 0.00000 0.00000 0.00000 2.07778 A14 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10262 A15 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10262 A16 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 A17 2.09918 0.00000 0.00000 0.00001 0.00001 2.09920 A18 2.08272 -0.00000 0.00000 -0.00001 -0.00001 2.08271 A19 2.11123 0.00001 0.00000 0.00006 0.00006 2.11129 A20 2.11123 0.00001 0.00000 0.00006 0.00006 2.11129 A21 1.78995 0.00000 0.00000 0.00008 0.00008 1.79004 A22 1.81586 0.00000 0.00000 0.00014 0.00014 1.81600 A23 2.06072 -0.00001 0.00000 -0.00011 -0.00011 2.06061 A24 2.67737 -0.00000 0.00000 -0.00022 -0.00022 2.67715 A25 2.47574 0.00000 0.00000 0.00003 0.00003 2.47577 A26 2.47574 0.00000 0.00000 0.00003 0.00003 2.47577 A27 0.70100 -0.00000 0.00000 -0.00005 -0.00005 0.70095 A28 0.62565 -0.00000 0.00000 -0.00003 -0.00003 0.62562 D1 -0.00107 0.00000 0.00000 0.00001 0.00001 -0.00106 D2 3.14095 -0.00000 0.00000 -0.00006 -0.00006 3.14089 D3 3.14023 0.00000 0.00000 0.00001 0.00001 3.14024 D4 -0.00093 -0.00000 0.00000 -0.00006 -0.00006 -0.00100 D5 -0.00055 0.00000 0.00000 0.00001 0.00001 -0.00053 D6 -3.14139 -0.00000 0.00000 -0.00002 -0.00002 -3.14141 D7 3.14133 -0.00000 0.00000 0.00002 0.00002 3.14135 D8 0.00049 -0.00000 0.00000 -0.00001 -0.00001 0.00047 D9 0.00107 -0.00000 0.00000 -0.00001 -0.00001 0.00106 D10 -3.14023 -0.00000 0.00000 -0.00001 -0.00001 -3.14024 D11 -3.14095 0.00000 0.00000 0.00006 0.00006 -3.14089 D12 0.00093 0.00000 0.00000 0.00006 0.00006 0.00100 D13 0.00055 -0.00000 0.00000 -0.00001 -0.00001 0.00053 D14 3.14139 0.00000 0.00000 0.00002 0.00002 3.14141 D15 -3.14133 0.00000 0.00000 -0.00002 -0.00002 -3.14135 D16 -0.00049 0.00000 0.00000 0.00001 0.00001 -0.00047 D17 -0.00213 0.00000 0.00000 0.00004 0.00004 -0.00209 D18 -3.12372 0.00000 0.00000 0.00005 0.00005 -3.12367 D19 3.14021 -0.00000 0.00000 0.00001 0.00001 3.14021 D20 0.01861 -0.00000 0.00000 0.00002 0.00002 0.01863 D21 0.00213 -0.00000 0.00000 -0.00004 -0.00004 0.00209 D22 -3.14021 0.00000 0.00000 -0.00001 -0.00001 -3.14021 D23 3.12372 -0.00000 0.00000 -0.00005 -0.00005 3.12367 D24 -0.01861 0.00000 0.00000 -0.00002 -0.00002 -0.01863 D25 -0.00967 -0.00000 0.00000 -0.00006 -0.00006 -0.00973 D26 3.13098 0.00000 0.00000 0.00005 0.00005 3.13102 D27 1.56065 0.00000 0.00000 -0.00001 -0.00001 1.56065 D28 -1.58094 0.00000 0.00000 -0.00001 -0.00001 -1.58095 D29 -3.13098 -0.00000 0.00000 -0.00005 -0.00005 -3.13102 D30 0.00967 0.00000 0.00000 0.00006 0.00006 0.00973 D31 -1.56065 -0.00000 0.00000 0.00001 0.00001 -1.56065 D32 1.58094 -0.00000 0.00000 0.00001 0.00001 1.58095 D33 0.65907 0.00001 0.00000 0.00039 0.00039 0.65946 D34 -0.09099 0.00000 0.00000 -0.00033 -0.00033 -0.09132 D35 0.55720 0.00001 0.00000 0.00003 0.00003 0.55723 D36 0.08981 -0.00000 0.00000 0.00033 0.00033 0.09014 D37 -0.65907 -0.00001 0.00000 -0.00038 -0.00039 -0.65946 D38 0.09099 -0.00000 0.00000 0.00033 0.00033 0.09132 D39 -0.08981 0.00000 0.00000 -0.00033 -0.00033 -0.09014 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-7.479868D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3872 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3973 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0839 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3872 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0835 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4083 -DE/DX = 0.0 ! ! R9 R(4,11) 1.084 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4083 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4379 -DE/DX = 0.0 ! ! R12 R(6,7) 1.084 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0748 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0748 -DE/DX = 0.0 ! ! R15 R(8,15) 2.5832 -DE/DX = 0.0 ! ! R16 R(8,16) 2.9322 -DE/DX = 0.0 ! ! R17 R(9,15) 2.6841 -DE/DX = 0.0 ! ! R18 R(9,16) 2.9948 -DE/DX = 0.0 ! ! R19 R(10,15) 2.6841 -DE/DX = 0.0 ! ! R20 R(10,16) 2.9948 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9477 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.0266 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.0257 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2678 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.8661 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.8661 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9477 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.0266 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.0257 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3946 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.2744 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.331 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.0476 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.4712 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.4712 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3946 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.2744 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.331 -DE/DX = 0.0 ! ! A19 A(5,8,9) 120.9647 -DE/DX = 0.0 ! ! A20 A(5,8,10) 120.9647 -DE/DX = 0.0 ! ! A21 A(5,8,15) 102.5568 -DE/DX = 0.0 ! ! A22 A(5,8,16) 104.0411 -DE/DX = 0.0 ! ! A23 A(9,8,10) 118.0705 -DE/DX = 0.0 ! ! A24 A(15,8,16) 153.4021 -DE/DX = 0.0 ! ! A25 A(15,9,16) 141.8497 -DE/DX = 0.0 ! ! A26 A(15,10,16) 141.8497 -DE/DX = 0.0 ! ! A27 A(9,15,10) 40.1644 -DE/DX = 0.0 ! ! A28 A(9,16,10) 35.8471 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0614 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.963 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 179.9222 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -0.0534 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0312 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9885 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 179.9852 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.028 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0614 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -179.9222 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -179.963 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0534 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0312 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9885 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -179.9852 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.028 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.1219 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -178.9759 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 179.9205 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 1.0664 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.1219 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -179.9205 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 178.9759 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -1.0664 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -0.5542 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 179.3919 -DE/DX = 0.0 ! ! D27 D(4,5,8,15) 89.4188 -DE/DX = 0.0 ! ! D28 D(4,5,8,16) -90.5812 -DE/DX = 0.0 ! ! D29 D(6,5,8,9) -179.3919 -DE/DX = 0.0 ! ! D30 D(6,5,8,10) 0.5542 -DE/DX = 0.0 ! ! D31 D(6,5,8,15) -89.4188 -DE/DX = 0.0 ! ! D32 D(6,5,8,16) 90.5812 -DE/DX = 0.0 ! ! D33 D(8,9,15,16) 37.7622 -DE/DX = 0.0 ! ! D34 D(16,9,15,10) -5.2131 -DE/DX = 0.0 ! ! D35 D(10,9,16,8) 31.9251 -DE/DX = 0.0 ! ! D36 D(15,9,16,10) 5.1457 -DE/DX = 0.0 ! ! D37 D(8,10,15,16) -37.7622 -DE/DX = 0.0 ! ! D38 D(16,10,15,9) 5.2131 -DE/DX = 0.0 ! ! D39 D(15,10,16,9) -5.1457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001083 -0.002230 0.000663 2 6 0 -0.001025 -0.004518 1.397958 3 6 0 1.205816 -0.002230 2.102209 4 6 0 2.409717 0.003618 1.413096 5 6 0 2.424645 0.007940 0.004918 6 6 0 1.200851 0.003618 -0.691874 7 1 0 1.206987 0.005606 -1.775825 8 6 0 3.671486 -0.008145 -0.711132 9 1 0 4.609999 -0.014764 -0.187288 10 1 0 3.692018 -0.014764 -1.785747 11 1 0 3.349038 0.005606 1.954079 12 1 0 1.201305 -0.005292 3.185726 13 1 0 -0.940961 -0.008483 1.937755 14 1 0 -0.939211 -0.005292 -0.541505 15 17 0 4.133999 -2.535643 -0.976749 16 53 0 4.315960 2.828359 -1.081248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397297 0.000000 3 C 2.423448 1.397297 0.000000 4 C 2.794093 2.410803 1.387187 0.000000 5 C 2.425753 2.797248 2.425753 1.408264 0.000000 6 C 1.387187 2.410803 2.794093 2.427397 1.408264 7 H 2.148349 3.395923 3.878042 3.408193 2.157253 8 C 3.740916 4.235046 3.740916 2.470738 1.437914 9 H 4.614928 4.875926 4.102489 2.720810 2.193907 10 H 4.102489 4.875926 4.614928 3.446336 2.193907 11 H 3.878042 3.395923 2.148349 1.083970 2.157253 12 H 3.404464 2.154463 1.083531 2.145356 3.407973 13 H 2.153076 1.083917 2.153076 3.391527 3.881164 14 H 1.083531 2.154463 3.404464 3.877610 3.407973 15 Cl 4.946960 5.398541 4.946960 3.890033 3.217977 16 I 5.274432 5.727828 5.274432 4.223112 3.565332 6 7 8 9 10 6 C 0.000000 7 H 1.083970 0.000000 8 C 2.470738 2.684681 0.000000 9 H 3.446336 3.755576 1.074832 0.000000 10 H 2.720810 2.485134 1.074832 1.843302 0.000000 11 H 3.408193 4.301228 2.684681 2.485134 3.755576 12 H 3.877610 4.961566 4.613817 4.795467 5.560511 13 H 3.391527 4.290053 5.318954 5.943820 5.943820 14 H 2.145356 2.475849 4.613817 5.560511 4.795467 15 Cl 3.890033 3.957760 2.583160 2.684148 2.684148 16 I 4.223112 4.256299 2.932249 2.994824 2.994824 11 12 13 14 15 11 H 0.000000 12 H 2.475849 0.000000 13 H 4.290053 2.479263 0.000000 14 H 4.961566 4.298146 2.479263 0.000000 15 Cl 3.957760 5.685909 6.374644 5.685909 0.000000 16 I 4.256299 5.994808 6.693076 5.994808 5.368104 16 16 I 0.000000 Stoichiometry C7H7ClI(1-) Framework group CS[SG(C3HClI),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 0.886803 2.959223 1.211724 2 6 0 0.886158 3.655042 -0.000000 3 6 0 0.886803 2.959223 -1.211724 4 6 0 0.886803 1.572038 -1.213698 5 6 0 0.885493 0.857795 -0.000000 6 6 0 0.886803 1.572038 1.213698 7 1 0 0.887114 1.026896 2.150614 8 6 0 0.907640 -0.579949 -0.000000 9 1 0 0.916591 -1.132889 -0.921651 10 1 0 0.916591 -1.132889 0.921651 11 1 0 0.887114 1.026896 -2.150614 12 1 0 0.887573 3.502744 -2.149073 13 1 0 0.885552 4.738959 -0.000000 14 1 0 0.887573 3.502744 2.149073 15 17 0 3.437365 -1.102645 -0.000000 16 53 0 -1.925704 -1.335093 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8492223 0.3910744 0.2963198 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- **********-176.23135-165.63384-165.63322-165.63321 Alpha occ. eigenvalues -- -101.46062 -35.72750 -31.21782 -31.21606 -31.21604 Alpha occ. eigenvalues -- -22.86914 -22.86871 -22.86870 -22.86748 -22.86748 Alpha occ. eigenvalues -- -10.23921 -10.19834 -10.19006 -10.18928 -10.18926 Alpha occ. eigenvalues -- -10.18408 -10.18405 -9.37424 -7.13438 -7.13155 Alpha occ. eigenvalues -- -7.13152 -6.27625 -4.68171 -4.67747 -4.67743 Alpha occ. eigenvalues -- -1.94805 -1.94682 -1.94678 -1.94318 -1.94318 Alpha occ. eigenvalues -- -0.87598 -0.79446 -0.76190 -0.72133 -0.68932 Alpha occ. eigenvalues -- -0.62084 -0.59835 -0.56962 -0.52670 -0.48753 Alpha occ. eigenvalues -- -0.47453 -0.43633 -0.43402 -0.42127 -0.39219 Alpha occ. eigenvalues -- -0.36667 -0.35461 -0.31792 -0.27056 -0.26055 Alpha occ. eigenvalues -- -0.25702 -0.25076 -0.22824 -0.22801 -0.22580 Alpha virt. eigenvalues -- -0.10143 -0.01936 0.01285 0.05022 0.07666 Alpha virt. eigenvalues -- 0.07757 0.10606 0.11217 0.14220 0.14264 Alpha virt. eigenvalues -- 0.14455 0.20300 0.20896 0.21972 0.22632 Alpha virt. eigenvalues -- 0.26764 0.27037 0.27196 0.28716 0.28776 Alpha virt. eigenvalues -- 0.30723 0.31493 0.32040 0.32320 0.33133 Alpha virt. eigenvalues -- 0.38361 0.39342 0.39770 0.40692 0.41782 Alpha virt. eigenvalues -- 0.42081 0.43254 0.43985 0.44315 0.45274 Alpha virt. eigenvalues -- 0.45393 0.46403 0.46784 0.50194 0.50815 Alpha virt. eigenvalues -- 0.51797 0.53433 0.58735 0.59597 0.59611 Alpha virt. eigenvalues -- 0.60098 0.61188 0.61714 0.62743 0.64649 Alpha virt. eigenvalues -- 0.66555 0.72156 0.72274 0.73600 0.74474 Alpha virt. eigenvalues -- 0.75302 0.78939 0.81756 0.83367 0.85073 Alpha virt. eigenvalues -- 0.85267 0.90797 0.91266 0.94588 0.95736 Alpha virt. eigenvalues -- 0.95924 0.97399 0.98367 0.98748 1.04684 Alpha virt. eigenvalues -- 1.05220 1.06038 1.07196 1.07857 1.12503 Alpha virt. eigenvalues -- 1.13957 1.16316 1.24469 1.30152 1.32142 Alpha virt. eigenvalues -- 1.33487 1.39829 1.40194 1.41123 1.43457 Alpha virt. eigenvalues -- 1.46630 1.49268 1.51282 1.53668 1.54205 Alpha virt. eigenvalues -- 1.54489 1.55760 1.59026 1.64217 1.64762 Alpha virt. eigenvalues -- 1.69903 1.73594 1.74812 1.76533 1.79494 Alpha virt. eigenvalues -- 1.82604 1.83068 1.86223 1.87627 1.89938 Alpha virt. eigenvalues -- 1.90211 1.90696 1.92195 1.96048 2.00652 Alpha virt. eigenvalues -- 2.07536 2.07779 2.08076 2.08337 2.17023 Alpha virt. eigenvalues -- 2.19742 2.20525 2.24832 2.26597 2.29670 Alpha virt. eigenvalues -- 2.30783 2.32242 2.35541 2.37180 2.45019 Alpha virt. eigenvalues -- 2.52356 2.55840 2.58380 2.59302 2.60973 Alpha virt. eigenvalues -- 2.61574 2.64190 2.65097 2.66768 2.68124 Alpha virt. eigenvalues -- 2.70824 2.70851 2.74922 2.81104 2.83741 Alpha virt. eigenvalues -- 2.84037 2.90481 2.90602 2.96193 3.04593 Alpha virt. eigenvalues -- 3.07514 3.14341 3.27840 3.30948 3.33772 Alpha virt. eigenvalues -- 3.45514 3.46353 3.56162 3.64003 3.75004 Alpha virt. eigenvalues -- 3.96023 4.01003 4.02878 4.02883 4.05708 Alpha virt. eigenvalues -- 4.05896 4.10672 4.11533 4.17736 4.23019 Alpha virt. eigenvalues -- 4.33451 4.81872 6.04363 6.04420 6.10742 Alpha virt. eigenvalues -- 9.49648 23.51980 23.84942 23.91165 23.93635 Alpha virt. eigenvalues -- 24.04000 24.09646 24.17668 25.50893 25.51632 Alpha virt. eigenvalues -- 25.77623 27.69907 28.39650 28.39739 28.44041 Alpha virt. eigenvalues -- 28.60817 28.60837 28.61764 28.61816 28.67715 Alpha virt. eigenvalues -- 127.94729 127.94798 127.98405 151.53033 215.43413 Alpha virt. eigenvalues -- 1901.66544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.862626 0.499644 -0.056265 -0.034362 -0.050264 0.530121 2 C 0.499644 4.888976 0.499644 -0.059388 -0.038486 -0.059388 3 C -0.056265 0.499644 4.862626 0.530121 -0.050264 -0.034362 4 C -0.034362 -0.059388 0.530121 4.842619 0.489851 -0.056091 5 C -0.050264 -0.038486 -0.050264 0.489851 5.033214 0.489851 6 C 0.530121 -0.059388 -0.034362 -0.056091 0.489851 4.842619 7 H -0.035590 0.007292 -0.000743 0.006628 -0.044141 0.420342 8 C 0.004413 0.000117 0.004413 -0.055219 0.383566 -0.055219 9 H -0.000198 -0.000003 0.000374 -0.003095 -0.034287 0.005124 10 H 0.000374 -0.000003 -0.000198 0.005124 -0.034287 -0.003095 11 H -0.000743 0.007292 -0.035590 0.420342 -0.044141 0.006628 12 H 0.006777 -0.041067 0.420145 -0.040311 0.007796 -0.000431 13 H -0.039993 0.418471 -0.039993 0.007204 -0.000578 0.007204 14 H 0.420145 -0.041067 0.006777 -0.000431 0.007796 -0.040311 15 Cl -0.000672 0.000256 -0.000672 -0.006000 -0.044479 -0.006000 16 I -0.000655 0.000424 -0.000655 -0.007688 -0.030886 -0.007688 7 8 9 10 11 12 1 C -0.035590 0.004413 -0.000198 0.000374 -0.000743 0.006777 2 C 0.007292 0.000117 -0.000003 -0.000003 0.007292 -0.041067 3 C -0.000743 0.004413 0.000374 -0.000198 -0.035590 0.420145 4 C 0.006628 -0.055219 -0.003095 0.005124 0.420342 -0.040311 5 C -0.044141 0.383566 -0.034287 -0.034287 -0.044141 0.007796 6 C 0.420342 -0.055219 0.005124 -0.003095 0.006628 -0.000431 7 H 0.538745 -0.006722 0.000034 0.002100 -0.000251 0.000059 8 C -0.006722 4.935229 0.418826 0.418826 -0.006722 -0.000342 9 H 0.000034 0.418826 0.475679 -0.019788 0.002100 -0.000011 10 H 0.002100 0.418826 -0.019788 0.475679 0.000034 0.000014 11 H -0.000251 -0.006722 0.002100 0.000034 0.538745 -0.007462 12 H 0.000059 -0.000342 -0.000011 0.000014 -0.007462 0.541475 13 H -0.000269 0.000035 -0.000002 -0.000002 -0.000269 -0.007087 14 H -0.007462 -0.000342 0.000014 -0.000011 0.000059 -0.000295 15 Cl 0.000905 0.062716 -0.028446 -0.028446 0.000905 -0.000005 16 I 0.000983 0.068828 -0.023308 -0.023308 0.000983 -0.000005 13 14 15 16 1 C -0.039993 0.420145 -0.000672 -0.000655 2 C 0.418471 -0.041067 0.000256 0.000424 3 C -0.039993 0.006777 -0.000672 -0.000655 4 C 0.007204 -0.000431 -0.006000 -0.007688 5 C -0.000578 0.007796 -0.044479 -0.030886 6 C 0.007204 -0.040311 -0.006000 -0.007688 7 H -0.000269 -0.007462 0.000905 0.000983 8 C 0.000035 -0.000342 0.062716 0.068828 9 H -0.000002 0.000014 -0.028446 -0.023308 10 H -0.000002 -0.000011 -0.028446 -0.023308 11 H -0.000269 0.000059 0.000905 0.000983 12 H -0.007087 -0.000295 -0.000005 -0.000005 13 H 0.538080 -0.007087 0.000001 0.000003 14 H -0.007087 0.541475 -0.000005 -0.000005 15 Cl 0.000001 -0.000005 17.782942 0.007579 16 I 0.000003 -0.000005 0.007579 53.706057 Mulliken charges: 1 1 C -0.105359 2 C -0.082714 3 C -0.105359 4 C -0.039303 5 C -0.040262 6 C -0.039303 7 H 0.118092 8 C -0.172401 9 H 0.206986 10 H 0.206986 11 H 0.118092 12 H 0.120750 13 H 0.124283 14 H 0.120750 15 Cl -0.740579 16 I -0.690659 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015391 2 C 0.041569 3 C 0.015391 4 C 0.078789 5 C -0.040262 6 C 0.078789 8 C 0.241571 15 Cl -0.740579 16 I -0.690659 Electronic spatial extent (au): = 3378.7166 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8147 Y= 9.5654 Z= -0.0000 Tot= 10.2980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -147.7362 YY= -88.4017 ZZ= -82.1309 XY= 5.9210 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6467 YY= 17.6879 ZZ= 23.9587 XY= 5.9210 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -221.7639 YYY= 20.3758 ZZZ= -0.0000 XYY= -21.1471 XXY= 42.4977 XXZ= 0.0000 XZZ= -20.9026 YZZ= -2.3870 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2722.4204 YYYY= -1715.1256 ZZZZ= -344.5955 XXXY= -152.3096 XXXZ= 0.0000 YYYX= -226.7152 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -773.8141 XXZZ= -427.3162 YYZZ= -344.7800 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -80.8322 N-N= 7.851359918911D+02 E-N=-1.974105958858D+04 KE= 7.647786093822D+03 Symmetry A' KE= 6.335039727745D+03 Symmetry A" KE= 1.312746366077D+03 B after Tr= -0.008719 -0.012860 0.005007 Rot= 0.999999 -0.000509 0.000000 -0.000885 Ang= -0.12 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 H,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=1.39729716 B2=1.39729716 B3=1.38718669 B4=1.40826443 B5=1.38718669 B6=1.08397004 B7=1.43791445 B8=1.07483152 B9=1.07483152 B10=1.08397004 B11=1.08353101 B12=1.08391698 B13=1.08353101 B14=4.94696002 B15=5.27443171 A1=120.26775762 A2=119.94765061 A3=120.39461866 A4=119.94765061 A5=120.27441382 A6=120.47120987 A7=120.96473723 A8=120.96473723 A9=120.27441382 A10=120.02663178 A11=119.86611894 A12=120.02663178 A13=101.34432949 A14=101.88618023 D1=0.06137591 D2=0.03124331 D3=-0.06137591 D4=-179.98847131 D5=-178.97593609 D6=-0.55422883 D7=179.39190154 D8=179.98847131 D9=-179.92216836 D10=179.96303804 D11=179.92216836 D12=31.67347677 D13=-33.07183504 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FTS\RB3LYP\Gen\C7H7Cl1I1(1-)\ESSELMAN\07-Apr-2025 \0\\#N B3LYP/gen OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Acet one) freq\\C7H7ClI(-1) SN2 TS benzyl chloride bromide (acetone) Cs\\-1 ,1\C,-0.0010829529,-0.0022304462,0.0006630139\C,-0.0010249323,-0.00451 84201,1.3979582951\C,1.2058160761,-0.0022304446,2.1022088804\C,2.40971 65894,0.0036184202,1.4130962171\C,2.424645284,0.0079402662,0.004917545 8\C,1.2008511721,0.0036184185,-0.6918736767\H,1.206987335,0.0056059248 ,-1.7758245297\C,3.6714861793,-0.0081447684,-0.7111320488\H,4.60999888 6,-0.0147642038,-0.1872877317\H,3.6920179664,-0.0147642051,-1.78574705 67\H,3.3490378213,0.0056059278,1.9540793291\H,1.2013051944,-0.00529197 67,3.1857261743\H,-0.9409609181,-0.0084830478,1.9377551402\H,-0.939210 6121,-0.0052919797,-0.5415053816\Cl,4.1339989076,-2.5356426216,-0.9767 489775\I,4.3159603555,2.8283588689,-1.0812478168\\Version=ES64L-G16Rev C.01\State=1-A'\HF=-7650.9609118\RMSD=2.402e-09\RMSF=9.403e-06\Dipole= -3.2689154,1.4849403,1.8773089\Quadrupole=14.2783178,-30.925363,16.647 0452,3.9785244,2.0297818,-2.284831\PG=CS [SG(C3H1Cl1I1),X(C4H6)]\\@ The archive entry for this job was punched. NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 34 minutes 12.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 14.3 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 7 13:14:50 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-1704971/240153/Gau-193874.chk" ------------------------------------------------------- C7H7ClI(-1) SN2 TS benzyl chloride bromide (acetone) Cs ------------------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0010829529,-0.0022304462,0.0006630139 C,0,-0.0010249323,-0.0045184201,1.3979582951 C,0,1.2058160761,-0.0022304446,2.1022088804 C,0,2.4097165894,0.0036184202,1.4130962171 C,0,2.424645284,0.0079402662,0.0049175458 C,0,1.2008511721,0.0036184185,-0.6918736767 H,0,1.206987335,0.0056059248,-1.7758245297 C,0,3.6714861793,-0.0081447684,-0.7111320488 H,0,4.609998886,-0.0147642038,-0.1872877317 H,0,3.6920179664,-0.0147642051,-1.7857470567 H,0,3.3490378213,0.0056059278,1.9540793291 H,0,1.2013051944,-0.0052919767,3.1857261743 H,0,-0.9409609181,-0.0084830478,1.9377551402 H,0,-0.9392106121,-0.0052919797,-0.5415053816 Cl,0,4.1339989076,-2.5356426216,-0.9767489775 I,0,4.3159603555,2.8283588689,-1.0812478168 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3872 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0835 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3973 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0839 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3872 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0835 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4083 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.084 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4083 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4379 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.084 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0748 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0748 calculate D2E/DX2 analytically ! ! R15 R(8,15) 2.5832 calculate D2E/DX2 analytically ! ! R16 R(8,16) 2.9322 calculate D2E/DX2 analytically ! ! R17 R(9,15) 2.6841 calculate D2E/DX2 analytically ! ! R18 R(9,16) 2.9948 calculate D2E/DX2 analytically ! ! R19 R(10,15) 2.6841 calculate D2E/DX2 analytically ! ! R20 R(10,16) 2.9948 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9477 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.0266 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.0257 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2678 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.8661 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.8661 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9477 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.0266 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.0257 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.3946 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.2744 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.331 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.0476 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.4712 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.4712 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3946 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.2744 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.331 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 120.9647 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 120.9647 calculate D2E/DX2 analytically ! ! A21 A(5,8,15) 102.5568 calculate D2E/DX2 analytically ! ! A22 A(5,8,16) 104.0411 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 118.0705 calculate D2E/DX2 analytically ! ! A24 A(15,8,16) 153.4021 calculate D2E/DX2 analytically ! ! A25 A(15,9,16) 141.8497 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 141.8497 calculate D2E/DX2 analytically ! ! A27 A(9,15,10) 40.1644 calculate D2E/DX2 analytically ! ! A28 A(9,16,10) 35.8471 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0614 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 179.963 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 179.9222 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) -0.0534 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0312 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.9885 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 179.9852 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.028 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0614 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -179.9222 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) -179.963 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0534 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0312 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9885 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -179.9852 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -0.028 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.1219 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -178.9759 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 179.9205 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 1.0664 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.1219 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) -179.9205 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 178.9759 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) -1.0664 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) -0.5542 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,10) 179.3919 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,15) 89.4188 calculate D2E/DX2 analytically ! ! D28 D(4,5,8,16) -90.5812 calculate D2E/DX2 analytically ! ! D29 D(6,5,8,9) -179.3919 calculate D2E/DX2 analytically ! ! D30 D(6,5,8,10) 0.5542 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,15) -89.4188 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,16) 90.5812 calculate D2E/DX2 analytically ! ! D33 D(8,9,15,16) 37.7622 calculate D2E/DX2 analytically ! ! D34 D(16,9,15,10) -5.2131 calculate D2E/DX2 analytically ! ! D35 D(10,9,16,8) 31.9251 calculate D2E/DX2 analytically ! ! D36 D(15,9,16,10) 5.1457 calculate D2E/DX2 analytically ! ! D37 D(8,10,15,16) -37.7622 calculate D2E/DX2 analytically ! ! D38 D(16,10,15,9) 5.2131 calculate D2E/DX2 analytically ! ! D39 D(15,10,16,9) -5.1457 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 -0.001083 -0.002230 0.000663 2 6 0 -0.001025 -0.004518 1.397958 3 6 0 1.205816 -0.002230 2.102209 4 6 0 2.409717 0.003618 1.413096 5 6 0 2.424645 0.007940 0.004918 6 6 0 1.200851 0.003618 -0.691874 7 1 0 1.206987 0.005606 -1.775825 8 6 0 3.671486 -0.008145 -0.711132 9 1 0 4.609999 -0.014764 -0.187288 10 1 0 3.692018 -0.014764 -1.785747 11 1 0 3.349038 0.005606 1.954079 12 1 0 1.201305 -0.005292 3.185726 13 1 0 -0.940961 -0.008483 1.937755 14 1 0 -0.939211 -0.005292 -0.541505 15 17 0 4.133999 -2.535643 -0.976749 16 53 0 4.315960 2.828359 -1.081248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397297 0.000000 3 C 2.423448 1.397297 0.000000 4 C 2.794093 2.410803 1.387187 0.000000 5 C 2.425753 2.797248 2.425753 1.408264 0.000000 6 C 1.387187 2.410803 2.794093 2.427397 1.408264 7 H 2.148349 3.395923 3.878042 3.408193 2.157253 8 C 3.740916 4.235046 3.740916 2.470738 1.437914 9 H 4.614928 4.875926 4.102489 2.720810 2.193907 10 H 4.102489 4.875926 4.614928 3.446336 2.193907 11 H 3.878042 3.395923 2.148349 1.083970 2.157253 12 H 3.404464 2.154463 1.083531 2.145356 3.407973 13 H 2.153076 1.083917 2.153076 3.391527 3.881164 14 H 1.083531 2.154463 3.404464 3.877610 3.407973 15 Cl 4.946960 5.398541 4.946960 3.890033 3.217977 16 I 5.274432 5.727828 5.274432 4.223112 3.565332 6 7 8 9 10 6 C 0.000000 7 H 1.083970 0.000000 8 C 2.470738 2.684681 0.000000 9 H 3.446336 3.755576 1.074832 0.000000 10 H 2.720810 2.485134 1.074832 1.843302 0.000000 11 H 3.408193 4.301228 2.684681 2.485134 3.755576 12 H 3.877610 4.961566 4.613817 4.795467 5.560511 13 H 3.391527 4.290053 5.318954 5.943820 5.943820 14 H 2.145356 2.475849 4.613817 5.560511 4.795467 15 Cl 3.890033 3.957760 2.583160 2.684148 2.684148 16 I 4.223112 4.256299 2.932249 2.994824 2.994824 11 12 13 14 15 11 H 0.000000 12 H 2.475849 0.000000 13 H 4.290053 2.479263 0.000000 14 H 4.961566 4.298146 2.479263 0.000000 15 Cl 3.957760 5.685909 6.374644 5.685909 0.000000 16 I 4.256299 5.994808 6.693076 5.994808 5.368104 16 16 I 0.000000 Stoichiometry C7H7ClI(1-) Framework group CS[SG(C3HClI),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 0.886803 2.959223 1.211724 2 6 0 0.886158 3.655042 -0.000000 3 6 0 0.886803 2.959223 -1.211724 4 6 0 0.886803 1.572038 -1.213698 5 6 0 0.885493 0.857795 -0.000000 6 6 0 0.886803 1.572038 1.213698 7 1 0 0.887114 1.026896 2.150614 8 6 0 0.907640 -0.579949 0.000000 9 1 0 0.916591 -1.132889 -0.921651 10 1 0 0.916591 -1.132889 0.921651 11 1 0 0.887114 1.026896 -2.150614 12 1 0 0.887573 3.502744 -2.149073 13 1 0 0.885552 4.738959 -0.000000 14 1 0 0.887573 3.502744 2.149073 15 17 0 3.437365 -1.102645 0.000000 16 53 0 -1.925704 -1.335093 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8492223 0.3910744 0.2963198 Basis read from chk: "/scratch/webmo-1704971/240153/Gau-193874.chk" (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 160 symmetry adapted basis functions of A' symmetry. There are 96 symmetry adapted basis functions of A" symmetry. 256 basis functions, 422 primitive gaussians, 269 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 785.1359918911 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. 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 0.886803 2.959223 1.211724 2 C 2 1.9255 1.100 0.886158 3.655042 -0.000000 3 C 3 1.9255 1.100 0.886803 2.959223 -1.211724 4 C 4 1.9255 1.100 0.886803 1.572038 -1.213698 5 C 5 1.9255 1.100 0.885493 0.857795 0.000000 6 C 6 1.9255 1.100 0.886803 1.572038 1.213698 7 H 7 1.4430 1.100 0.887114 1.026896 2.150614 8 C 8 1.9255 1.100 0.907640 -0.579949 0.000000 9 H 9 1.4430 1.100 0.916591 -1.132889 -0.921651 10 H 10 1.4430 1.100 0.916591 -1.132889 0.921651 11 H 11 1.4430 1.100 0.887114 1.026896 -2.150614 12 H 12 1.4430 1.100 0.887573 3.502744 -2.149073 13 H 13 1.4430 1.100 0.885552 4.738959 -0.000000 14 H 14 1.4430 1.100 0.887573 3.502744 2.149073 15 Cl 15 1.9735 1.100 3.437365 -1.102645 0.000000 16 I 16 2.2500 1.100 -1.925704 -1.335093 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 256 RedAO= T EigKep= 1.90D-04 NBF= 160 96 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 160 96 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240153/Gau-193874.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (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') 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= 8207148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 700 420. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 521 56. Error on total polarization charges = 0.02963 SCF Done: E(RB3LYP) = -7650.96091183 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0004 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 256 NBasis= 256 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 256 NOA= 60 NOB= 60 NVA= 196 NVB= 196 **** Warning!!: The largest alpha MO coefficient is 0.17698875D+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 symmetry-blocked form, NReq=812905089. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 3.27D-14 2.78D-09 XBig12= 4.52D+02 1.35D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.27D-14 2.78D-09 XBig12= 5.81D+01 2.69D+00. 36 vectors produced by pass 2 Test12= 3.27D-14 2.78D-09 XBig12= 1.73D+00 2.21D-01. 36 vectors produced by pass 3 Test12= 3.27D-14 2.78D-09 XBig12= 4.47D-02 4.27D-02. 36 vectors produced by pass 4 Test12= 3.27D-14 2.78D-09 XBig12= 2.45D-04 3.48D-03. 35 vectors produced by pass 5 Test12= 3.27D-14 2.78D-09 XBig12= 5.26D-07 1.20D-04. 14 vectors produced by pass 6 Test12= 3.27D-14 2.78D-09 XBig12= 8.91D-10 3.81D-06. 3 vectors produced by pass 7 Test12= 3.27D-14 2.78D-09 XBig12= 1.42D-12 1.85D-07. 2 vectors produced by pass 8 Test12= 3.27D-14 2.78D-09 XBig12= 3.85D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 234 with 36 vectors. Isotropic polarizability for W= 0.000000 219.72 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- **********-176.23135-165.63384-165.63322-165.63321 Alpha occ. eigenvalues -- -101.46062 -35.72750 -31.21782 -31.21606 -31.21604 Alpha occ. eigenvalues -- -22.86914 -22.86871 -22.86870 -22.86748 -22.86748 Alpha occ. eigenvalues -- -10.23921 -10.19834 -10.19006 -10.18928 -10.18926 Alpha occ. eigenvalues -- -10.18408 -10.18405 -9.37424 -7.13438 -7.13155 Alpha occ. eigenvalues -- -7.13152 -6.27625 -4.68171 -4.67747 -4.67743 Alpha occ. eigenvalues -- -1.94805 -1.94682 -1.94678 -1.94318 -1.94318 Alpha occ. eigenvalues -- -0.87598 -0.79446 -0.76190 -0.72133 -0.68932 Alpha occ. eigenvalues -- -0.62084 -0.59835 -0.56962 -0.52670 -0.48753 Alpha occ. eigenvalues -- -0.47453 -0.43633 -0.43402 -0.42127 -0.39219 Alpha occ. eigenvalues -- -0.36667 -0.35461 -0.31792 -0.27056 -0.26055 Alpha occ. eigenvalues -- -0.25702 -0.25076 -0.22824 -0.22801 -0.22580 Alpha virt. eigenvalues -- -0.10143 -0.01936 0.01285 0.05022 0.07666 Alpha virt. eigenvalues -- 0.07757 0.10606 0.11217 0.14220 0.14264 Alpha virt. eigenvalues -- 0.14455 0.20300 0.20896 0.21972 0.22632 Alpha virt. eigenvalues -- 0.26764 0.27037 0.27196 0.28716 0.28776 Alpha virt. eigenvalues -- 0.30723 0.31493 0.32040 0.32320 0.33133 Alpha virt. eigenvalues -- 0.38361 0.39342 0.39770 0.40692 0.41782 Alpha virt. eigenvalues -- 0.42081 0.43254 0.43985 0.44315 0.45274 Alpha virt. eigenvalues -- 0.45393 0.46403 0.46784 0.50194 0.50815 Alpha virt. eigenvalues -- 0.51797 0.53433 0.58735 0.59597 0.59611 Alpha virt. eigenvalues -- 0.60098 0.61188 0.61714 0.62743 0.64649 Alpha virt. eigenvalues -- 0.66555 0.72156 0.72274 0.73600 0.74474 Alpha virt. eigenvalues -- 0.75302 0.78939 0.81756 0.83367 0.85073 Alpha virt. eigenvalues -- 0.85267 0.90797 0.91266 0.94588 0.95736 Alpha virt. eigenvalues -- 0.95924 0.97399 0.98367 0.98748 1.04684 Alpha virt. eigenvalues -- 1.05220 1.06038 1.07196 1.07857 1.12503 Alpha virt. eigenvalues -- 1.13957 1.16316 1.24469 1.30152 1.32142 Alpha virt. eigenvalues -- 1.33487 1.39829 1.40194 1.41123 1.43457 Alpha virt. eigenvalues -- 1.46630 1.49268 1.51282 1.53668 1.54205 Alpha virt. eigenvalues -- 1.54489 1.55760 1.59026 1.64217 1.64762 Alpha virt. eigenvalues -- 1.69903 1.73594 1.74812 1.76533 1.79494 Alpha virt. eigenvalues -- 1.82604 1.83068 1.86223 1.87627 1.89938 Alpha virt. eigenvalues -- 1.90211 1.90696 1.92195 1.96048 2.00652 Alpha virt. eigenvalues -- 2.07536 2.07779 2.08076 2.08337 2.17023 Alpha virt. eigenvalues -- 2.19742 2.20525 2.24832 2.26597 2.29670 Alpha virt. eigenvalues -- 2.30783 2.32242 2.35541 2.37180 2.45019 Alpha virt. eigenvalues -- 2.52356 2.55840 2.58380 2.59302 2.60973 Alpha virt. eigenvalues -- 2.61574 2.64190 2.65097 2.66768 2.68124 Alpha virt. eigenvalues -- 2.70824 2.70851 2.74922 2.81104 2.83741 Alpha virt. eigenvalues -- 2.84037 2.90481 2.90602 2.96193 3.04593 Alpha virt. eigenvalues -- 3.07514 3.14341 3.27840 3.30948 3.33772 Alpha virt. eigenvalues -- 3.45514 3.46353 3.56162 3.64003 3.75004 Alpha virt. eigenvalues -- 3.96023 4.01003 4.02878 4.02883 4.05708 Alpha virt. eigenvalues -- 4.05896 4.10672 4.11533 4.17736 4.23019 Alpha virt. eigenvalues -- 4.33451 4.81872 6.04363 6.04420 6.10742 Alpha virt. eigenvalues -- 9.49648 23.51980 23.84942 23.91165 23.93635 Alpha virt. eigenvalues -- 24.04000 24.09646 24.17668 25.50893 25.51632 Alpha virt. eigenvalues -- 25.77623 27.69907 28.39650 28.39739 28.44041 Alpha virt. eigenvalues -- 28.60817 28.60838 28.61764 28.61816 28.67715 Alpha virt. eigenvalues -- 127.94729 127.94798 127.98405 151.53033 215.43413 Alpha virt. eigenvalues -- 1901.66544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.862626 0.499644 -0.056265 -0.034362 -0.050264 0.530121 2 C 0.499644 4.888976 0.499644 -0.059388 -0.038486 -0.059388 3 C -0.056265 0.499644 4.862626 0.530121 -0.050264 -0.034362 4 C -0.034362 -0.059388 0.530121 4.842619 0.489851 -0.056091 5 C -0.050264 -0.038486 -0.050264 0.489851 5.033215 0.489851 6 C 0.530121 -0.059388 -0.034362 -0.056091 0.489851 4.842619 7 H -0.035590 0.007292 -0.000743 0.006628 -0.044141 0.420342 8 C 0.004413 0.000117 0.004413 -0.055219 0.383565 -0.055219 9 H -0.000198 -0.000003 0.000374 -0.003095 -0.034287 0.005124 10 H 0.000374 -0.000003 -0.000198 0.005124 -0.034287 -0.003095 11 H -0.000743 0.007292 -0.035590 0.420342 -0.044141 0.006628 12 H 0.006777 -0.041067 0.420145 -0.040311 0.007796 -0.000431 13 H -0.039993 0.418471 -0.039993 0.007204 -0.000578 0.007204 14 H 0.420145 -0.041067 0.006777 -0.000431 0.007796 -0.040311 15 Cl -0.000672 0.000256 -0.000672 -0.006000 -0.044479 -0.006000 16 I -0.000655 0.000424 -0.000655 -0.007688 -0.030886 -0.007688 7 8 9 10 11 12 1 C -0.035590 0.004413 -0.000198 0.000374 -0.000743 0.006777 2 C 0.007292 0.000117 -0.000003 -0.000003 0.007292 -0.041067 3 C -0.000743 0.004413 0.000374 -0.000198 -0.035590 0.420145 4 C 0.006628 -0.055219 -0.003095 0.005124 0.420342 -0.040311 5 C -0.044141 0.383565 -0.034287 -0.034287 -0.044141 0.007796 6 C 0.420342 -0.055219 0.005124 -0.003095 0.006628 -0.000431 7 H 0.538745 -0.006722 0.000034 0.002100 -0.000251 0.000059 8 C -0.006722 4.935229 0.418826 0.418826 -0.006722 -0.000342 9 H 0.000034 0.418826 0.475679 -0.019788 0.002100 -0.000011 10 H 0.002100 0.418826 -0.019788 0.475679 0.000034 0.000014 11 H -0.000251 -0.006722 0.002100 0.000034 0.538745 -0.007462 12 H 0.000059 -0.000342 -0.000011 0.000014 -0.007462 0.541475 13 H -0.000269 0.000035 -0.000002 -0.000002 -0.000269 -0.007087 14 H -0.007462 -0.000342 0.000014 -0.000011 0.000059 -0.000295 15 Cl 0.000905 0.062716 -0.028446 -0.028446 0.000905 -0.000005 16 I 0.000983 0.068828 -0.023308 -0.023308 0.000983 -0.000005 13 14 15 16 1 C -0.039993 0.420145 -0.000672 -0.000655 2 C 0.418471 -0.041067 0.000256 0.000424 3 C -0.039993 0.006777 -0.000672 -0.000655 4 C 0.007204 -0.000431 -0.006000 -0.007688 5 C -0.000578 0.007796 -0.044479 -0.030886 6 C 0.007204 -0.040311 -0.006000 -0.007688 7 H -0.000269 -0.007462 0.000905 0.000983 8 C 0.000035 -0.000342 0.062716 0.068828 9 H -0.000002 0.000014 -0.028446 -0.023308 10 H -0.000002 -0.000011 -0.028446 -0.023308 11 H -0.000269 0.000059 0.000905 0.000983 12 H -0.007087 -0.000295 -0.000005 -0.000005 13 H 0.538080 -0.007087 0.000001 0.000003 14 H -0.007087 0.541475 -0.000005 -0.000005 15 Cl 0.000001 -0.000005 17.782942 0.007579 16 I 0.000003 -0.000005 0.007579 53.706057 Mulliken charges: 1 1 C -0.105358 2 C -0.082714 3 C -0.105358 4 C -0.039304 5 C -0.040262 6 C -0.039304 7 H 0.118092 8 C -0.172402 9 H 0.206986 10 H 0.206986 11 H 0.118092 12 H 0.120750 13 H 0.124283 14 H 0.120750 15 Cl -0.740579 16 I -0.690659 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015391 2 C 0.041570 3 C 0.015391 4 C 0.078788 5 C -0.040262 6 C 0.078788 8 C 0.241571 15 Cl -0.740579 16 I -0.690659 APT charges: 1 1 C -0.154605 2 C 0.050119 3 C -0.154605 4 C 0.056102 5 C -0.478099 6 C 0.056102 7 H 0.059890 8 C 2.140602 9 H -0.076579 10 H -0.076579 11 H 0.059890 12 H 0.041450 13 H 0.042977 14 H 0.041450 15 Cl -1.365780 16 I -1.242336 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.113155 2 C 0.093096 3 C -0.113155 4 C 0.115992 5 C -0.478099 6 C 0.115992 8 C 1.987444 15 Cl -1.365780 16 I -1.242336 Electronic spatial extent (au): = 3378.7166 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8147 Y= 9.5654 Z= 0.0000 Tot= 10.2980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -147.7362 YY= -88.4016 ZZ= -82.1309 XY= 5.9210 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6467 YY= 17.6879 ZZ= 23.9587 XY= 5.9210 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -221.7639 YYY= 20.3759 ZZZ= 0.0000 XYY= -21.1470 XXY= 42.4977 XXZ= -0.0000 XZZ= -20.9026 YZZ= -2.3870 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2722.4202 YYYY= -1715.1251 ZZZZ= -344.5954 XXXY= -152.3097 XXXZ= -0.0000 YYYX= -226.7151 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -773.8141 XXZZ= -427.3162 YYZZ= -344.7800 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -80.8322 N-N= 7.851359918911D+02 E-N=-1.974105957851D+04 KE= 7.647786089080D+03 Symmetry A' KE= 6.335039724102D+03 Symmetry A" KE= 1.312746364978D+03 Exact polarizability: 284.637 36.222 238.032 0.000 0.000 136.491 Approx polarizability: 309.872 33.242 266.679 0.000 0.000 170.762 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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 --- -213.0723 -11.8588 -5.0438 0.0231 0.0239 0.0289 Low frequencies --- 14.7540 51.5271 55.5825 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 797.4994034 248.6871075 28.0054029 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 -- -213.0712 51.4997 55.4302 Red. masses -- 11.2482 7.7781 3.9187 Frc consts -- 0.3009 0.0122 0.0071 IR Inten -- 1114.8762 3.9385 0.1925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.00 -0.23 -0.14 -0.00 0.25 0.02 -0.00 2 6 -0.08 0.00 -0.00 -0.34 -0.14 -0.00 0.00 0.00 -0.01 3 6 -0.03 0.00 0.00 -0.23 -0.14 0.00 -0.25 -0.02 -0.00 4 6 0.16 0.00 0.00 -0.04 -0.14 0.00 -0.23 -0.02 0.01 5 6 0.32 0.01 0.00 0.04 -0.14 0.00 -0.00 0.00 0.02 6 6 0.16 0.00 -0.00 -0.04 -0.14 -0.00 0.23 0.02 0.01 7 1 0.23 0.00 -0.00 0.02 -0.14 -0.00 0.42 0.03 0.02 8 6 0.74 0.00 0.00 0.10 -0.14 0.00 -0.00 0.00 0.04 9 1 0.18 -0.00 -0.00 0.09 -0.14 -0.00 -0.02 -0.01 0.05 10 1 0.18 -0.00 0.00 0.09 -0.14 0.00 0.02 0.01 0.05 11 1 0.23 0.00 0.00 0.02 -0.14 0.00 -0.42 -0.03 0.02 12 1 -0.12 0.00 0.00 -0.31 -0.14 0.00 -0.44 -0.03 -0.01 13 1 -0.17 0.00 -0.00 -0.51 -0.14 -0.00 0.00 0.00 -0.03 14 1 -0.12 0.00 -0.00 -0.31 -0.14 -0.00 0.44 0.03 -0.01 15 17 -0.22 0.08 -0.00 0.06 -0.08 0.00 -0.00 0.00 0.08 16 53 -0.06 -0.02 -0.00 0.06 0.12 -0.00 -0.00 -0.00 -0.03 4 5 6 A' A' A" Frequencies -- 73.8128 98.0597 98.8362 Red. masses -- 12.3684 20.7438 5.1431 Frc consts -- 0.0397 0.1175 0.0296 IR Inten -- 23.0823 40.7105 9.0317 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.21 0.00 -0.07 0.09 0.01 -0.01 0.14 -0.01 2 6 0.18 -0.21 -0.00 -0.18 0.08 -0.00 0.00 -0.00 -0.09 3 6 0.11 -0.21 -0.00 -0.07 0.09 -0.01 0.01 -0.14 -0.01 4 6 -0.00 -0.21 -0.00 0.12 0.09 -0.01 0.01 -0.14 0.15 5 6 -0.04 -0.20 0.00 0.18 0.08 0.00 -0.00 -0.00 0.23 6 6 -0.00 -0.21 0.00 0.12 0.09 0.01 -0.01 0.14 0.15 7 1 -0.03 -0.21 -0.00 0.18 0.09 0.01 -0.02 0.25 0.21 8 6 -0.02 -0.20 0.00 0.18 0.12 0.00 -0.00 -0.00 0.33 9 1 0.02 -0.20 -0.00 0.22 0.11 -0.00 -0.02 -0.06 0.37 10 1 0.02 -0.20 0.00 0.22 0.11 0.00 0.02 0.06 0.37 11 1 -0.03 -0.21 0.00 0.18 0.09 -0.01 0.02 -0.25 0.21 12 1 0.16 -0.21 -0.00 -0.14 0.09 -0.00 0.03 -0.25 -0.08 13 1 0.28 -0.21 -0.00 -0.35 0.08 -0.00 0.00 -0.00 -0.22 14 1 0.16 -0.21 0.00 -0.14 0.09 0.00 -0.03 0.25 -0.08 15 17 0.13 0.42 -0.00 0.60 -0.13 -0.00 -0.00 0.00 -0.15 16 53 -0.07 0.03 -0.00 -0.19 -0.03 -0.00 0.00 0.00 -0.03 7 8 9 A' A" A" Frequencies -- 261.0276 364.5987 408.1789 Red. masses -- 4.4007 2.3670 2.8150 Frc consts -- 0.1767 0.1854 0.2763 IR Inten -- 180.6246 3.2833 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 -0.06 0.01 0.20 0.00 -0.00 2 6 0.23 0.00 0.00 -0.00 0.00 0.06 0.00 0.00 -0.00 3 6 -0.05 0.00 -0.00 -0.00 0.06 0.01 -0.20 -0.00 -0.00 4 6 -0.26 0.00 -0.00 0.00 0.05 -0.12 0.20 -0.00 0.00 5 6 -0.13 0.00 -0.00 0.00 -0.00 -0.13 0.00 -0.00 0.00 6 6 -0.26 0.00 0.00 -0.00 -0.05 -0.12 -0.20 0.00 0.00 7 1 -0.38 0.00 0.00 -0.00 -0.13 -0.17 -0.48 0.00 0.00 8 6 0.28 0.01 -0.00 -0.00 -0.00 0.25 0.00 -0.00 -0.00 9 1 0.21 0.01 -0.00 0.00 -0.37 0.48 0.08 0.00 -0.00 10 1 0.21 0.01 0.00 -0.00 0.37 0.48 -0.08 -0.00 -0.00 11 1 -0.38 0.00 -0.00 0.00 0.13 -0.17 0.48 -0.00 0.00 12 1 -0.02 0.00 -0.00 -0.00 0.14 0.06 -0.42 -0.00 -0.00 13 1 0.57 0.00 0.00 -0.00 0.00 0.11 0.00 0.00 -0.00 14 1 -0.02 0.00 0.00 0.00 -0.14 0.06 0.42 0.00 -0.00 15 17 0.05 -0.05 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 16 53 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 11 12 A' A' A" Frequencies -- 506.8172 528.1691 631.0986 Red. masses -- 3.3124 5.7734 6.3688 Frc consts -- 0.5013 0.9489 1.4945 IR Inten -- 93.7283 96.9508 0.0125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 -0.00 -0.01 -0.11 0.14 0.00 0.26 0.24 2 6 0.20 0.01 0.00 0.01 -0.33 -0.00 -0.00 0.00 0.14 3 6 -0.15 0.00 0.00 -0.01 -0.11 -0.14 -0.00 -0.26 0.24 4 6 0.02 0.00 0.00 0.00 -0.05 -0.15 0.00 -0.24 -0.20 5 6 0.32 -0.00 0.00 0.02 0.24 -0.00 -0.00 -0.00 -0.14 6 6 0.02 0.00 -0.00 0.00 -0.05 0.15 -0.00 0.24 -0.20 7 1 -0.26 0.01 -0.00 -0.01 -0.26 0.03 -0.00 0.10 -0.27 8 6 -0.13 -0.02 -0.00 -0.01 0.39 0.00 0.00 -0.00 -0.07 9 1 -0.17 -0.02 0.00 -0.03 0.39 0.00 -0.00 0.04 -0.10 10 1 -0.17 -0.02 -0.00 -0.03 0.39 -0.00 0.00 -0.04 -0.10 11 1 -0.26 0.01 0.00 -0.01 -0.26 -0.03 0.00 -0.10 -0.27 12 1 -0.48 -0.00 0.00 -0.02 0.07 -0.04 0.00 -0.13 0.32 13 1 0.35 0.01 -0.00 0.01 -0.33 -0.00 0.00 -0.00 -0.29 14 1 -0.48 -0.00 -0.00 -0.02 0.07 0.04 -0.00 0.13 0.32 15 17 -0.00 0.01 -0.00 -0.01 -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 13 14 15 A' A' A" Frequencies -- 695.2532 780.2382 798.2889 Red. masses -- 1.6759 1.8678 1.0138 Frc consts -- 0.4773 0.6699 0.3807 IR Inten -- 58.0531 44.9160 0.0077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 0.06 0.00 -0.00 -0.13 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.13 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 4 6 0.07 -0.00 0.00 -0.10 0.00 -0.00 0.01 -0.00 0.00 5 6 -0.11 -0.00 -0.00 0.20 0.00 0.00 0.00 -0.00 -0.00 6 6 0.07 -0.00 -0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 7 1 0.52 -0.00 -0.00 0.09 -0.00 0.00 0.13 0.00 0.00 8 6 0.00 0.00 -0.00 -0.03 -0.01 0.00 -0.00 -0.00 0.00 9 1 0.01 0.00 0.00 -0.12 -0.01 0.00 0.69 0.01 0.00 10 1 0.01 0.00 -0.00 -0.12 -0.01 -0.00 -0.69 -0.01 0.00 11 1 0.52 -0.00 0.00 0.09 -0.00 -0.00 -0.13 -0.00 0.00 12 1 0.18 -0.00 0.00 0.58 0.01 -0.00 -0.06 -0.00 0.00 13 1 0.59 0.00 0.00 0.45 -0.00 0.00 0.00 -0.00 -0.00 14 1 0.18 -0.00 -0.00 0.58 0.01 0.00 0.06 0.00 0.00 15 17 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 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 -- 832.5699 856.1862 934.0890 Red. masses -- 4.6297 1.2527 1.1058 Frc consts -- 1.8908 0.5410 0.5684 IR Inten -- 29.0215 0.0203 360.6767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 -0.23 -0.06 -0.00 0.00 -0.01 0.00 0.00 2 6 -0.00 0.15 0.00 0.00 -0.00 -0.00 -0.04 -0.00 -0.00 3 6 0.00 -0.15 0.23 0.06 0.00 0.00 -0.01 0.00 -0.00 4 6 -0.00 -0.08 0.18 0.08 -0.00 -0.00 0.04 0.00 0.00 5 6 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 6 6 -0.00 -0.08 -0.18 -0.08 0.00 -0.00 0.04 0.00 -0.00 7 1 -0.01 -0.03 -0.17 0.49 -0.00 -0.00 -0.23 -0.00 -0.00 8 6 -0.00 0.29 -0.00 -0.00 -0.00 0.00 -0.05 -0.00 0.00 9 1 -0.01 0.34 -0.02 -0.16 0.00 -0.00 0.64 0.02 -0.00 10 1 -0.01 0.34 0.02 0.16 -0.00 -0.00 0.64 0.02 0.00 11 1 -0.01 -0.03 0.17 -0.49 0.00 -0.00 -0.23 -0.00 0.00 12 1 0.01 -0.42 0.08 -0.47 0.00 0.00 0.07 0.00 0.00 13 1 0.01 0.14 -0.00 -0.00 -0.00 0.00 0.25 -0.00 0.00 14 1 0.01 -0.42 -0.08 0.47 -0.00 0.00 0.07 0.00 -0.00 15 17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 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 -- 954.3941 973.0150 996.0000 Red. masses -- 1.3554 1.4392 1.3809 Frc consts -- 0.7274 0.8028 0.8071 IR Inten -- 73.1629 1.7883 0.0110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.03 -0.03 0.10 0.00 0.00 2 6 -0.09 0.00 0.00 0.00 -0.00 0.04 -0.00 -0.00 -0.00 3 6 -0.01 0.00 -0.00 -0.00 0.03 -0.03 -0.10 -0.00 0.00 4 6 0.09 -0.00 -0.00 0.00 -0.01 -0.07 0.09 -0.00 0.00 5 6 -0.07 -0.00 0.00 0.00 -0.00 0.05 0.00 -0.00 -0.00 6 6 0.09 -0.00 0.00 -0.00 0.01 -0.07 -0.09 0.00 0.00 7 1 -0.49 0.00 0.00 0.00 0.01 -0.08 0.46 -0.00 0.00 8 6 0.04 0.00 0.00 -0.00 0.00 0.15 -0.00 -0.00 -0.00 9 1 -0.35 -0.01 0.00 -0.00 0.63 -0.23 -0.03 -0.01 0.00 10 1 -0.35 -0.01 -0.00 0.00 -0.63 -0.23 0.03 0.01 0.00 11 1 -0.49 0.00 -0.00 -0.00 -0.01 -0.08 -0.46 0.00 0.00 12 1 0.05 0.00 0.00 0.01 0.13 0.02 0.52 -0.00 0.00 13 1 0.50 0.00 0.00 -0.00 -0.00 0.15 0.00 -0.00 -0.00 14 1 0.05 0.00 -0.00 -0.01 -0.13 0.02 -0.52 0.00 0.00 15 17 0.01 -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 22 23 24 A' A' A' Frequencies -- 1013.7152 1019.6159 1043.4249 Red. masses -- 6.2136 1.3171 2.1501 Frc consts -- 3.7621 0.8068 1.3792 IR Inten -- 2.9431 0.8295 2.5285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.05 0.09 -0.00 -0.00 0.00 0.02 0.18 2 6 0.01 0.39 0.00 -0.10 0.00 -0.00 -0.00 0.14 0.00 3 6 -0.00 -0.03 0.05 0.09 -0.00 0.00 0.00 0.02 -0.18 4 6 0.00 -0.19 -0.35 -0.04 -0.00 -0.00 -0.00 -0.05 0.07 5 6 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 6 6 0.00 -0.19 0.35 -0.04 -0.00 0.00 -0.00 -0.05 -0.07 7 1 -0.01 -0.14 0.40 0.25 -0.00 0.00 -0.00 -0.35 -0.25 8 6 -0.00 0.03 -0.00 -0.01 0.00 -0.00 0.00 0.02 0.00 9 1 0.01 0.01 0.01 0.03 0.00 0.00 -0.00 0.03 -0.00 10 1 0.01 0.01 -0.01 0.03 0.00 -0.00 -0.00 0.03 0.00 11 1 -0.01 -0.14 -0.40 0.25 -0.00 -0.00 -0.00 -0.35 0.25 12 1 0.02 -0.03 0.03 -0.50 0.00 0.00 -0.00 -0.32 -0.39 13 1 -0.03 0.41 0.00 0.58 0.00 -0.00 0.00 0.16 0.00 14 1 0.02 -0.03 -0.03 -0.50 0.00 -0.00 -0.00 -0.32 0.39 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 -- 1115.3164 1179.4468 1193.9467 Red. masses -- 1.4436 1.1067 1.1400 Frc consts -- 1.0580 0.9071 0.9575 IR Inten -- 7.3527 1.1409 34.6110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 -0.05 -0.00 0.04 -0.02 -0.00 -0.04 0.03 2 6 -0.00 -0.00 0.08 -0.00 -0.00 0.07 -0.00 -0.01 0.00 3 6 0.00 0.05 -0.05 0.00 -0.04 -0.02 -0.00 -0.04 -0.03 4 6 -0.00 -0.10 -0.03 0.00 0.00 -0.01 -0.00 0.04 -0.02 5 6 0.00 0.00 0.04 -0.00 0.00 -0.01 0.00 -0.05 -0.00 6 6 0.00 0.10 -0.03 -0.00 -0.00 -0.01 -0.00 0.04 0.02 7 1 0.00 0.47 0.18 0.00 -0.14 -0.08 0.00 0.47 0.27 8 6 0.00 -0.00 -0.05 0.00 -0.00 -0.00 -0.00 0.02 -0.00 9 1 0.00 -0.16 0.05 -0.00 -0.01 0.00 0.00 0.04 -0.01 10 1 -0.00 0.16 0.05 0.00 0.01 0.00 0.00 0.04 0.01 11 1 -0.00 -0.47 0.18 -0.00 0.14 -0.08 0.00 0.47 -0.27 12 1 -0.00 0.24 0.05 0.00 -0.42 -0.25 0.00 -0.38 -0.23 13 1 0.00 -0.00 0.52 0.00 0.00 0.68 0.00 -0.01 0.00 14 1 0.00 -0.24 0.05 -0.00 0.42 -0.25 0.00 -0.38 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 28 29 30 A' A" A" Frequencies -- 1271.5127 1341.6879 1357.5536 Red. masses -- 2.8780 5.1553 1.4237 Frc consts -- 2.7414 5.4677 1.5459 IR Inten -- 272.7926 7.0628 4.6327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 -0.07 0.00 0.21 -0.14 0.00 0.02 0.01 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.21 -0.00 -0.00 0.10 3 6 -0.00 -0.07 0.07 -0.00 -0.21 -0.14 -0.00 -0.02 0.01 4 6 0.00 0.07 -0.03 0.00 0.17 -0.11 0.00 0.10 -0.03 5 6 -0.00 0.34 0.00 -0.00 -0.00 0.34 -0.00 0.00 -0.07 6 6 0.00 0.07 0.03 -0.00 -0.17 -0.11 -0.00 -0.10 -0.03 7 1 -0.00 -0.18 -0.12 0.00 -0.18 -0.12 0.00 0.47 0.30 8 6 0.00 -0.15 0.00 0.00 0.00 -0.07 -0.00 -0.00 0.03 9 1 0.01 -0.40 0.12 0.00 -0.25 0.08 -0.00 0.08 -0.02 10 1 0.01 -0.40 -0.12 -0.00 0.25 0.08 0.00 -0.08 -0.02 11 1 -0.00 -0.18 0.12 -0.00 0.18 -0.12 -0.00 -0.47 0.30 12 1 -0.00 -0.42 -0.13 -0.00 0.37 0.20 -0.00 -0.29 -0.15 13 1 0.00 -0.01 -0.00 0.00 -0.00 -0.18 0.00 0.00 -0.35 14 1 -0.00 -0.42 0.13 0.00 -0.37 0.20 0.00 0.29 -0.15 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 -- 1478.8170 1483.7487 1523.8061 Red. masses -- 1.2192 2.2784 2.2938 Frc consts -- 1.5709 2.9553 3.1381 IR Inten -- 41.1439 21.2936 18.3416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 -0.00 0.15 -0.00 0.00 -0.11 0.10 2 6 0.00 -0.01 -0.00 0.00 0.00 -0.12 -0.00 0.10 -0.00 3 6 -0.00 0.00 0.02 0.00 -0.15 -0.00 0.00 -0.11 -0.10 4 6 0.00 0.02 -0.02 -0.00 0.09 0.06 0.00 -0.07 0.09 5 6 -0.00 0.03 -0.00 0.00 -0.00 -0.17 -0.00 0.17 -0.00 6 6 0.00 0.02 0.02 0.00 -0.09 0.06 0.00 -0.07 -0.09 7 1 0.00 -0.10 -0.04 0.00 0.10 0.20 -0.00 0.41 0.17 8 6 0.00 -0.12 0.00 0.00 0.00 0.04 0.00 -0.08 0.00 9 1 -0.01 0.55 -0.41 -0.00 0.12 -0.03 -0.00 0.09 -0.10 10 1 -0.01 0.55 0.41 0.00 -0.12 -0.03 -0.00 0.09 0.10 11 1 0.00 -0.10 0.04 -0.00 -0.10 0.20 -0.00 0.41 -0.17 12 1 0.00 -0.09 -0.03 -0.00 0.32 0.29 -0.00 0.42 0.20 13 1 -0.00 -0.02 0.00 -0.00 0.00 0.62 0.00 0.12 -0.00 14 1 0.00 -0.09 0.03 0.00 -0.32 0.29 -0.00 0.42 -0.20 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 -- 1610.1192 1633.0162 3171.7501 Red. masses -- 5.1686 5.4681 1.0861 Frc consts -- 7.8948 8.5915 6.4372 IR Inten -- 0.0048 100.5320 1.2486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.20 0.00 -0.28 0.07 0.00 0.02 0.03 2 6 -0.00 -0.00 0.35 -0.00 0.14 -0.00 0.00 -0.05 -0.00 3 6 0.00 -0.04 -0.20 0.00 -0.28 -0.07 0.00 0.02 -0.03 4 6 -0.00 -0.11 0.18 -0.00 0.29 -0.07 -0.00 0.01 0.03 5 6 -0.00 -0.00 -0.28 0.00 -0.19 -0.00 -0.00 0.00 0.00 6 6 0.00 0.11 0.18 -0.00 0.29 0.07 -0.00 0.01 -0.03 7 1 0.00 -0.31 -0.06 -0.00 -0.29 -0.28 0.00 -0.17 0.29 8 6 0.00 0.00 0.03 -0.00 0.02 0.00 0.00 -0.00 -0.00 9 1 -0.00 0.11 -0.03 0.00 -0.00 0.02 -0.00 0.00 0.01 10 1 0.00 -0.11 -0.03 0.00 -0.00 -0.02 -0.00 0.00 -0.01 11 1 -0.00 0.31 -0.06 -0.00 -0.29 0.28 0.00 -0.17 -0.29 12 1 -0.00 0.23 -0.07 -0.00 0.24 0.25 -0.00 -0.24 0.41 13 1 -0.00 -0.00 -0.54 -0.00 0.16 0.00 -0.00 0.57 -0.00 14 1 0.00 -0.23 -0.07 -0.00 0.24 -0.25 -0.00 -0.24 -0.41 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 -- 3176.6146 3182.7094 3190.8816 Red. masses -- 1.0879 1.0916 1.0952 Frc consts -- 6.4679 6.5146 6.5699 IR Inten -- 0.0959 9.9624 34.5316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.00 0.00 -0.00 -0.00 -0.03 -0.04 2 6 0.00 -0.00 -0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.03 -0.04 4 6 0.00 -0.02 -0.04 0.00 -0.02 -0.04 0.00 -0.02 -0.03 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 0.02 -0.04 0.00 -0.02 0.04 -0.00 0.02 -0.03 7 1 0.00 -0.29 0.49 -0.00 0.28 -0.48 0.00 -0.21 0.36 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 -0.01 -0.01 0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 11 1 -0.00 0.29 0.49 -0.00 0.28 0.48 -0.00 0.21 0.36 12 1 0.00 0.21 -0.36 -0.00 -0.01 0.01 -0.00 -0.29 0.49 13 1 -0.00 0.00 0.00 -0.00 0.62 -0.00 0.00 -0.00 -0.00 14 1 -0.00 -0.21 -0.36 -0.00 -0.01 -0.01 0.00 0.29 0.49 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 -- 3198.3260 3235.9922 3354.1702 Red. masses -- 1.0984 1.0538 1.1228 Frc consts -- 6.6202 6.5018 7.4427 IR Inten -- 27.8081 31.5148 5.9482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 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 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 0.00 -0.14 0.24 -0.00 0.01 -0.02 -0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 -0.06 0.00 0.00 -0.00 -0.10 9 1 -0.00 0.01 0.02 -0.01 0.36 0.61 -0.01 0.37 0.60 10 1 -0.00 0.01 -0.02 -0.01 0.36 -0.61 0.01 -0.37 0.60 11 1 0.00 -0.14 -0.24 -0.00 0.01 0.02 0.00 -0.00 0.00 12 1 0.00 0.26 -0.45 -0.00 -0.01 0.01 -0.00 0.00 -0.00 13 1 -0.00 0.53 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 14 1 0.00 0.26 0.45 -0.00 -0.01 -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 1 and mass 1.00783 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: 252.92403 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2125.169248 4614.827995 6090.518569 X 0.798355 -0.602188 0.000000 Y 0.602188 0.798355 0.000000 Z -0.000000 -0.000000 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) 0.04076 0.01877 0.01422 Rotational constants (GHZ): 0.84922 0.39107 0.29632 1 imaginary frequencies ignored. Zero-point vibrational energy 309077.6 (Joules/Mol) 73.87131 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.10 79.75 106.20 141.09 142.20 (Kelvin) 375.56 524.58 587.28 729.20 759.92 908.01 1000.31 1122.59 1148.56 1197.88 1231.86 1343.95 1373.16 1399.95 1433.02 1458.51 1467.00 1501.26 1604.69 1696.96 1717.82 1829.42 1930.39 1953.22 2127.69 2134.78 2192.42 2316.60 2349.55 4563.44 4570.44 4579.21 4590.97 4601.68 4655.87 4825.90 Zero-point correction= 0.117721 (Hartree/Particle) Thermal correction to Energy= 0.126947 Thermal correction to Enthalpy= 0.127891 Thermal correction to Gibbs Free Energy= 0.079092 Sum of electronic and zero-point Energies= -7650.843190 Sum of electronic and thermal Energies= -7650.833965 Sum of electronic and thermal Enthalpies= -7650.833021 Sum of electronic and thermal Free Energies= -7650.881820 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.660 31.409 102.706 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.484 Rotational 0.889 2.981 32.457 Vibrational 77.883 25.447 27.765 Vibration 1 0.596 1.977 4.759 Vibration 2 0.596 1.975 4.614 Vibration 3 0.599 1.966 4.049 Vibration 4 0.603 1.951 3.493 Vibration 5 0.604 1.950 3.477 Vibration 6 0.669 1.744 1.655 Vibration 7 0.738 1.545 1.102 Vibration 8 0.773 1.452 0.933 Vibration 9 0.862 1.235 0.641 Vibration 10 0.883 1.188 0.591 Q Log10(Q) Ln(Q) Total Bot 0.417039D-36 -36.379823 -83.767639 Total V=0 0.586445D+18 17.768227 40.912855 Vib (Bot) 0.953434D-51 -51.020710 -117.479525 Vib (Bot) 1 0.401347D+01 0.603520 1.389656 Vib (Bot) 2 0.372736D+01 0.571401 1.315700 Vib (Bot) 3 0.279265D+01 0.446016 1.026991 Vib (Bot) 4 0.209366D+01 0.320906 0.738914 Vib (Bot) 5 0.207690D+01 0.317417 0.730879 Vib (Bot) 6 0.743727D+00 -0.128587 -0.296082 Vib (Bot) 7 0.501172D+00 -0.300013 -0.690805 Vib (Bot) 8 0.434032D+00 -0.362478 -0.834637 Vib (Bot) 9 0.322317D+00 -0.491717 -1.132220 Vib (Bot) 10 0.303314D+00 -0.518107 -1.192986 Vib (V=0) 0.134073D+04 3.127341 7.200969 Vib (V=0) 1 0.454449D+01 0.657485 1.513916 Vib (V=0) 2 0.426074D+01 0.629485 1.449444 Vib (V=0) 3 0.333706D+01 0.523364 1.205089 Vib (V=0) 4 0.265254D+01 0.423662 0.975517 Vib (V=0) 5 0.263624D+01 0.420985 0.969355 Vib (V=0) 6 0.139617D+01 0.144940 0.333736 Vib (V=0) 7 0.120794D+01 0.082044 0.188913 Vib (V=0) 8 0.116211D+01 0.065246 0.150233 Vib (V=0) 9 0.109489D+01 0.039369 0.090649 Vib (V=0) 10 0.108481D+01 0.035353 0.081402 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.158103D+09 8.198939 18.878755 Rotational 0.276661D+07 6.441947 14.833132 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002078 0.000000923 -0.000003182 2 6 0.000000092 0.000001786 -0.000000053 3 6 0.000003796 0.000000923 -0.000000192 4 6 -0.000002966 0.000004384 0.000008001 5 6 0.000021512 -0.000002604 -0.000012354 6 6 -0.000008406 0.000004384 -0.000001471 7 1 0.000001102 -0.000002641 0.000000207 8 6 -0.000041744 -0.000001524 0.000023973 9 1 0.000004868 0.000001480 -0.000011925 10 1 0.000012754 0.000001480 0.000001805 11 1 0.000000377 -0.000002641 -0.000001056 12 1 -0.000000520 0.000004779 -0.000000131 13 1 0.000000177 0.000006453 -0.000000102 14 1 -0.000000149 0.000004779 0.000000515 15 17 0.000000005 -0.000024041 -0.000000003 16 53 0.000007024 0.000002079 -0.000004034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041744 RMS 0.000009408 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020005 RMS 0.000003543 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 --- -0.00966 0.00352 0.00599 0.00711 0.00843 Eigenvalues --- 0.01019 0.01255 0.01383 0.01693 0.01697 Eigenvalues --- 0.01999 0.02308 0.02462 0.02631 0.02773 Eigenvalues --- 0.02812 0.06264 0.08490 0.10692 0.10752 Eigenvalues --- 0.11280 0.11686 0.12288 0.12603 0.17675 Eigenvalues --- 0.19346 0.19673 0.19714 0.28242 0.30556 Eigenvalues --- 0.33530 0.33986 0.35543 0.35729 0.35850 Eigenvalues --- 0.35887 0.36061 0.41279 0.41291 0.45049 Eigenvalues --- 0.46118 0.50480 Eigenvectors required to have negative eigenvalues: R15 R16 D26 D29 D30 1 0.59055 -0.55744 -0.24991 0.24974 -0.23512 D25 R17 R19 R18 R20 1 0.23495 0.16519 0.16484 -0.14714 -0.14606 Angle between quadratic step and forces= 60.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014706 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.11D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64051 0.00000 0.00000 0.00001 0.00001 2.64052 R2 2.62140 -0.00000 0.00000 -0.00002 -0.00002 2.62138 R3 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R4 2.64051 0.00000 0.00000 0.00001 0.00001 2.64052 R5 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R6 2.62140 -0.00000 0.00000 -0.00002 -0.00002 2.62138 R7 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R8 2.66123 0.00000 0.00000 0.00004 0.00004 2.66127 R9 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R10 2.66123 0.00000 0.00000 0.00004 0.00004 2.66127 R11 2.71726 -0.00002 0.00000 -0.00016 -0.00016 2.71711 R12 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04840 R13 2.03114 0.00000 0.00000 0.00001 0.00001 2.03115 R14 2.03114 -0.00000 0.00000 0.00001 0.00001 2.03115 R15 4.88147 0.00001 0.00000 0.00058 0.00058 4.88205 R16 5.54115 0.00001 0.00000 0.00104 0.00104 5.54219 R17 5.07231 0.00001 0.00000 0.00067 0.00067 5.07297 R18 5.65940 0.00000 0.00000 0.00053 0.00053 5.65992 R19 5.07231 0.00001 0.00000 0.00067 0.00067 5.07297 R20 5.65940 0.00000 0.00000 0.00053 0.00053 5.65992 A1 2.09348 -0.00000 0.00000 -0.00001 -0.00001 2.09347 A2 2.09486 -0.00000 0.00000 -0.00001 -0.00001 2.09485 A3 2.09484 0.00000 0.00000 0.00001 0.00001 2.09486 A4 2.09907 0.00000 0.00000 0.00002 0.00002 2.09909 A5 2.09206 -0.00000 0.00000 -0.00001 -0.00001 2.09205 A6 2.09206 -0.00000 0.00000 -0.00001 -0.00001 2.09205 A7 2.09348 -0.00000 0.00000 -0.00001 -0.00001 2.09347 A8 2.09486 -0.00000 0.00000 -0.00001 -0.00001 2.09485 A9 2.09484 0.00000 0.00000 0.00001 0.00001 2.09486 A10 2.10128 -0.00000 0.00000 -0.00001 -0.00001 2.10128 A11 2.09918 0.00000 0.00000 0.00002 0.00002 2.09921 A12 2.08272 -0.00000 0.00000 -0.00002 -0.00002 2.08270 A13 2.07777 0.00000 0.00000 0.00000 0.00000 2.07778 A14 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10262 A15 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10262 A16 2.10128 -0.00000 0.00000 -0.00001 -0.00001 2.10128 A17 2.09918 0.00000 0.00000 0.00002 0.00002 2.09921 A18 2.08272 -0.00000 0.00000 -0.00002 -0.00002 2.08270 A19 2.11123 0.00001 0.00000 0.00010 0.00010 2.11133 A20 2.11123 0.00001 0.00000 0.00010 0.00010 2.11133 A21 1.78995 0.00000 0.00000 0.00011 0.00011 1.79007 A22 1.81586 0.00000 0.00000 0.00013 0.00013 1.81599 A23 2.06072 -0.00001 0.00000 -0.00020 -0.00020 2.06052 A24 2.67737 -0.00000 0.00000 -0.00024 -0.00024 2.67713 A25 2.47574 0.00000 0.00000 0.00010 0.00010 2.47584 A26 2.47574 0.00000 0.00000 0.00010 0.00010 2.47584 A27 0.70100 -0.00000 0.00000 -0.00014 -0.00014 0.70086 A28 0.62565 -0.00000 0.00000 -0.00010 -0.00010 0.62555 D1 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D2 3.14095 -0.00000 0.00000 -0.00003 -0.00003 3.14092 D3 3.14023 0.00000 0.00000 0.00002 0.00002 3.14026 D4 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D5 -0.00055 0.00000 0.00000 0.00001 0.00001 -0.00054 D6 -3.14139 -0.00000 0.00000 -0.00003 -0.00003 -3.14143 D7 3.14133 -0.00000 0.00000 -0.00002 -0.00002 3.14131 D8 0.00049 -0.00000 0.00000 -0.00006 -0.00006 0.00042 D9 0.00107 -0.00000 0.00000 0.00000 0.00000 0.00108 D10 -3.14023 -0.00000 0.00000 -0.00002 -0.00002 -3.14026 D11 -3.14095 0.00000 0.00000 0.00003 0.00003 -3.14092 D12 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D13 0.00055 -0.00000 0.00000 -0.00001 -0.00001 0.00054 D14 3.14139 0.00000 0.00000 0.00003 0.00003 3.14143 D15 -3.14133 0.00000 0.00000 0.00002 0.00002 -3.14131 D16 -0.00049 0.00000 0.00000 0.00006 0.00006 -0.00042 D17 -0.00213 0.00000 0.00000 0.00001 0.00001 -0.00212 D18 -3.12372 0.00000 0.00000 -0.00004 -0.00004 -3.12376 D19 3.14021 -0.00000 0.00000 -0.00003 -0.00003 3.14017 D20 0.01861 -0.00000 0.00000 -0.00008 -0.00008 0.01853 D21 0.00213 -0.00000 0.00000 -0.00001 -0.00001 0.00212 D22 -3.14021 0.00000 0.00000 0.00003 0.00003 -3.14017 D23 3.12372 -0.00000 0.00000 0.00004 0.00004 3.12376 D24 -0.01861 0.00000 0.00000 0.00008 0.00008 -0.01853 D25 -0.00967 -0.00000 0.00000 -0.00015 -0.00015 -0.00982 D26 3.13098 0.00000 0.00000 0.00020 0.00020 3.13118 D27 1.56065 0.00000 0.00000 0.00002 0.00002 1.56068 D28 -1.58094 0.00000 0.00000 0.00002 0.00002 -1.58091 D29 -3.13098 -0.00000 0.00000 -0.00020 -0.00020 -3.13118 D30 0.00967 0.00000 0.00000 0.00015 0.00015 0.00982 D31 -1.56065 -0.00000 0.00000 -0.00002 -0.00002 -1.56068 D32 1.58094 -0.00000 0.00000 -0.00002 -0.00002 1.58091 D33 0.65907 0.00001 0.00000 0.00049 0.00049 0.65956 D34 -0.09099 0.00000 0.00000 -0.00038 -0.00038 -0.09137 D35 0.55720 0.00001 0.00000 0.00005 0.00005 0.55725 D36 0.08981 -0.00000 0.00000 0.00037 0.00037 0.09018 D37 -0.65907 -0.00001 0.00000 -0.00049 -0.00049 -0.65956 D38 0.09099 -0.00000 0.00000 0.00038 0.00038 0.09137 D39 -0.08981 0.00000 0.00000 -0.00037 -0.00037 -0.09018 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000739 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.689014D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3872 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3973 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0839 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3872 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0835 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4083 -DE/DX = 0.0 ! ! R9 R(4,11) 1.084 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4083 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4379 -DE/DX = 0.0 ! ! R12 R(6,7) 1.084 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0748 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0748 -DE/DX = 0.0 ! ! R15 R(8,15) 2.5832 -DE/DX = 0.0 ! ! R16 R(8,16) 2.9322 -DE/DX = 0.0 ! ! R17 R(9,15) 2.6841 -DE/DX = 0.0 ! ! R18 R(9,16) 2.9948 -DE/DX = 0.0 ! ! R19 R(10,15) 2.6841 -DE/DX = 0.0 ! ! R20 R(10,16) 2.9948 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9477 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.0266 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.0257 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2678 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.8661 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.8661 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9477 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.0266 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.0257 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3946 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.2744 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.331 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.0476 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.4712 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.4712 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3946 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.2744 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.331 -DE/DX = 0.0 ! ! A19 A(5,8,9) 120.9647 -DE/DX = 0.0 ! ! A20 A(5,8,10) 120.9647 -DE/DX = 0.0 ! ! A21 A(5,8,15) 102.5568 -DE/DX = 0.0 ! ! A22 A(5,8,16) 104.0411 -DE/DX = 0.0 ! ! A23 A(9,8,10) 118.0705 -DE/DX = 0.0 ! ! A24 A(15,8,16) 153.4021 -DE/DX = 0.0 ! ! A25 A(15,9,16) 141.8497 -DE/DX = 0.0 ! ! A26 A(15,10,16) 141.8497 -DE/DX = 0.0 ! ! A27 A(9,15,10) 40.1644 -DE/DX = 0.0 ! ! A28 A(9,16,10) 35.8471 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0614 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.963 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 179.9222 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -0.0534 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0312 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9885 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 179.9852 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.028 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0614 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -179.9222 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -179.963 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0534 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0312 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9885 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -179.9852 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.028 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.1219 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -178.9759 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 179.9205 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 1.0664 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.1219 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -179.9205 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 178.9759 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) -1.0664 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) -0.5542 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 179.3919 -DE/DX = 0.0 ! ! D27 D(4,5,8,15) 89.4188 -DE/DX = 0.0 ! ! D28 D(4,5,8,16) -90.5812 -DE/DX = 0.0 ! ! D29 D(6,5,8,9) -179.3919 -DE/DX = 0.0 ! ! D30 D(6,5,8,10) 0.5542 -DE/DX = 0.0 ! ! D31 D(6,5,8,15) -89.4188 -DE/DX = 0.0 ! ! D32 D(6,5,8,16) 90.5812 -DE/DX = 0.0 ! ! D33 D(8,9,15,16) 37.7622 -DE/DX = 0.0 ! ! D34 D(16,9,15,10) -5.2131 -DE/DX = 0.0 ! ! D35 D(10,9,16,8) 31.9251 -DE/DX = 0.0 ! ! D36 D(15,9,16,10) 5.1457 -DE/DX = 0.0 ! ! D37 D(8,10,15,16) -37.7622 -DE/DX = 0.0 ! ! D38 D(16,10,15,9) 5.2131 -DE/DX = 0.0 ! ! D39 D(15,10,16,9) -5.1457 -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 0.405156D+01 0.102980D+02 0.343506D+02 x -0.326892D+01 -0.830876D+01 -0.277150D+02 y 0.148494D+01 0.377434D+01 0.125899D+02 z 0.187731D+01 0.477165D+01 0.159165D+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 0.219720D+03 0.325591D+02 0.362269D+02 aniso 0.145434D+03 0.215511D+02 0.239789D+02 xx 0.212619D+03 0.315069D+02 0.350562D+02 yx 0.312392D+02 0.462918D+01 0.515066D+01 yy 0.284942D+03 0.422240D+02 0.469806D+02 zx -0.437199D+02 -0.647861D+01 -0.720843D+01 zy -0.179404D+02 -0.265850D+01 -0.295798D+01 zz 0.161599D+03 0.239465D+02 0.266440D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00097696 -0.00470077 0.00068689 6 2.12864576 -0.97637857 1.22250389 6 4.46935558 -0.99936092 0.00068689 6 4.68389994 -0.05230490 -2.43422768 6 2.55418245 0.93612443 -3.68701567 6 0.20628392 0.94397584 -2.43422768 1 -1.43920369 1.70047953 -3.39132846 6 2.76432853 1.88059060 -6.22617866 1 4.54507560 1.86480414 -7.20301486 1 1.14489059 2.62135379 -7.20301486 1 6.49491323 -0.06488128 -3.39132846 1 6.11547707 -1.75678699 0.95418612 1 1.96408183 -1.71598341 3.12551776 1 -1.81295543 0.00730903 0.95418612 17 1.87938097 -2.09665717 -8.91449944 53 3.95930470 7.25120979 -5.56830159 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.405156D+01 0.102980D+02 0.343506D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.405156D+01 0.102980D+02 0.343506D+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 0.219720D+03 0.325591D+02 0.362269D+02 aniso 0.145434D+03 0.215511D+02 0.239789D+02 xx 0.144353D+03 0.213909D+02 0.238006D+02 yx 0.353368D+02 0.523638D+01 0.582625D+01 yy 0.295306D+03 0.437598D+02 0.486894D+02 zx -0.222521D+01 -0.329742D+00 -0.366887D+00 zy -0.100008D+02 -0.148197D+01 -0.164891D+01 zz 0.219500D+03 0.325266D+02 0.361907D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\Gen\C7H7Cl1I1(1-)\ESSELMAN\07-Apr-202 5\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Fre q\\C7H7ClI(-1) SN2 TS benzyl chloride bromide (acetone) Cs\\-1,1\C,-0. 0010829529,-0.0022304462,0.0006630139\C,-0.0010249323,-0.0045184201,1. 3979582951\C,1.2058160761,-0.0022304446,2.1022088804\C,2.4097165894,0. 0036184202,1.4130962171\C,2.424645284,0.0079402662,0.0049175458\C,1.20 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"ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 16 minutes 6.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 1.3 seconds. File lengths (MBytes): RWF= 157 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 7 13:15:52 2025.