Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/512977/Gau-8566.inp" -scrdir="/scratch/webmo-13362/512977/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8567. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY SCRF=(PCM,Solvent=Cyclo hexane) Geom=Connectivity ---------------------------------------------------------------------- 1/18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=17,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=17/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=17,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=17/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- C4H9Cl tert-butyl chloride scan in cyclohexane ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 Cl 1 B13 2 A12 3 D11 0 Variables: B1 1.52632 B2 1.09386 B3 1.09386 B4 1.09698 B5 1.52632 B6 1.09386 B7 1.09698 B8 1.09386 B9 1.52632 B10 1.09386 B11 1.09386 B12 1.09698 B13 1.888 A1 111.31979 A2 111.31979 A3 108.78857 A4 112.16598 A5 111.31976 A6 108.78857 A7 111.31983 A8 112.16598 A9 111.31976 A10 111.31983 A11 108.78857 A12 106.61966 D1 121.63872 D2 -119.18064 D3 -177.17299 D4 177.17301 D5 -63.64637 D6 55.53431 D7 55.53427 D8 -177.17301 D9 -55.53431 D10 63.64637 D11 -60.81936 The following ModRedundant input section has been read: B 1 14 S 50 0.0280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5263 estimate D2E/DX2 ! ! R2 R(1,6) 1.5263 estimate D2E/DX2 ! ! R3 R(1,10) 1.5263 estimate D2E/DX2 ! ! R4 R(1,14) 1.888 Scan ! ! R5 R(2,3) 1.0939 estimate D2E/DX2 ! ! R6 R(2,4) 1.0939 estimate D2E/DX2 ! ! R7 R(2,5) 1.097 estimate D2E/DX2 ! ! R8 R(6,7) 1.0939 estimate D2E/DX2 ! ! R9 R(6,8) 1.097 estimate D2E/DX2 ! ! R10 R(6,9) 1.0939 estimate D2E/DX2 ! ! R11 R(10,11) 1.0939 estimate D2E/DX2 ! ! R12 R(10,12) 1.0939 estimate D2E/DX2 ! ! R13 R(10,13) 1.097 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.166 estimate D2E/DX2 ! ! A2 A(2,1,10) 112.166 estimate D2E/DX2 ! ! A3 A(2,1,14) 106.6197 estimate D2E/DX2 ! ! A4 A(6,1,10) 112.166 estimate D2E/DX2 ! ! A5 A(6,1,14) 106.6197 estimate D2E/DX2 ! ! A6 A(10,1,14) 106.6197 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3198 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.3198 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.7886 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.8467 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.2339 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.2339 estimate D2E/DX2 ! ! A13 A(1,6,7) 111.3198 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.7886 estimate D2E/DX2 ! ! A15 A(1,6,9) 111.3198 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.2339 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.8467 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.2339 estimate D2E/DX2 ! ! A19 A(1,10,11) 111.3198 estimate D2E/DX2 ! ! A20 A(1,10,12) 111.3198 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.7886 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.8467 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.2339 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.2339 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -177.173 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -55.5343 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 63.6464 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 55.5343 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 177.173 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -63.6464 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.8194 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 60.8194 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 177.173 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -63.6464 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 55.5343 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -55.5343 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 63.6463 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -177.173 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 60.8194 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -180.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -60.8193 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -177.173 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -55.5343 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 63.6464 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 55.5343 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 177.173 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -63.6463 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.8194 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.8193 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 51 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.526318 3 1 0 1.019003 0.000000 1.924016 4 1 0 -0.534530 0.867551 1.924016 5 1 0 -0.506350 -0.906726 1.879631 6 6 0 -1.411794 0.069715 -0.575866 7 1 0 -1.393648 0.119138 -1.668459 8 1 0 -1.958220 -0.835032 -0.282225 9 1 0 -1.955523 0.937720 -0.191866 10 6 0 0.799927 -1.165393 -0.575866 11 1 0 0.832485 -1.124018 -1.668459 12 1 0 1.824141 -1.172987 -0.191866 13 1 0 0.316283 -2.105201 -0.282225 14 17 0 0.882067 1.579526 -0.540000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526318 0.000000 3 H 2.177201 1.093860 0.000000 4 H 2.177201 1.093860 1.779356 0.000000 5 H 2.147453 1.096984 1.775056 1.775056 0.000000 6 C 1.526318 2.533219 3.487556 2.766865 2.793337 7 H 2.177201 3.487556 4.329082 3.768830 3.798504 8 H 2.147453 2.793337 3.798504 3.129406 2.605127 9 H 2.177201 2.766866 3.768830 2.549726 3.129407 10 C 1.526318 2.533219 2.766865 3.487556 2.793337 11 H 2.177201 3.487556 3.768830 4.329082 3.798504 12 H 2.177201 2.766866 2.549726 3.768830 3.129407 13 H 2.147453 2.793337 3.129406 3.798504 2.605127 14 Cl 1.888000 2.746382 2.930022 2.930022 3.736812 6 7 8 9 10 6 C 0.000000 7 H 1.093861 0.000000 8 H 1.096984 1.775057 0.000000 9 H 1.093860 1.779356 1.775056 0.000000 10 C 2.533220 2.766866 2.793338 3.487556 0.000000 11 H 2.766866 2.549726 3.129407 3.768830 1.093861 12 H 3.487556 3.768830 3.798504 4.329082 1.093860 13 H 2.793338 3.129407 2.605128 3.798504 1.096984 14 Cl 2.746382 2.930022 3.736812 2.930022 2.746382 11 12 13 14 11 H 0.000000 12 H 1.779356 0.000000 13 H 1.775057 1.775056 0.000000 14 Cl 2.930022 2.930022 3.736812 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C3V[C3(CCl),3SGV(CH),X(H6)] Deg. of freedom 8 Full point group C3V NOp 6 Rotational constants (GHZ): 4.4931899 2.9269455 2.9269449 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.6223816450 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.000000 0.000000 2 C 2 1.9255 1.100 0.000000 0.000000 1.526318 3 H 3 1.4430 1.100 1.019003 0.000000 1.924016 4 H 4 1.4430 1.100 -0.534530 0.867551 1.924016 5 H 5 1.4430 1.100 -0.506350 -0.906726 1.879631 6 C 6 1.9255 1.100 -1.411794 0.069715 -0.575866 7 H 7 1.4430 1.100 -1.393648 0.119138 -1.668459 8 H 8 1.4430 1.100 -1.958220 -0.835032 -0.282225 9 H 9 1.4430 1.100 -1.955523 0.937720 -0.191866 10 C 10 1.9255 1.100 0.799927 -1.165393 -0.575866 11 H 11 1.4430 1.100 0.832485 -1.124018 -1.668459 12 H 12 1.4430 1.100 1.824141 -1.172987 -0.191866 13 H 13 1.4430 1.100 0.316283 -2.105201 -0.282225 14 Cl 14 1.9735 1.100 0.882067 1.579526 -0.540000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.89D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3616812. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 830 375. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 851 622. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -618.060919462 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.51879 -10.26182 -10.18722 -10.18722 -10.18721 Alpha occ. eigenvalues -- -9.43516 -7.19845 -7.18963 -7.18963 -0.85805 Alpha occ. eigenvalues -- -0.76067 -0.70023 -0.70023 -0.55062 -0.46733 Alpha occ. eigenvalues -- -0.45239 -0.45239 -0.40253 -0.40252 -0.37708 Alpha occ. eigenvalues -- -0.35456 -0.35456 -0.34399 -0.28817 -0.28817 Alpha virt. eigenvalues -- 0.01287 0.08088 0.14403 0.14403 0.14519 Alpha virt. eigenvalues -- 0.15581 0.15582 0.18534 0.18534 0.20301 Alpha virt. eigenvalues -- 0.21830 0.23233 0.23233 0.37551 0.43345 Alpha virt. eigenvalues -- 0.47469 0.47470 0.49392 0.49392 0.54389 Alpha virt. eigenvalues -- 0.54389 0.55421 0.68509 0.68509 0.69768 Alpha virt. eigenvalues -- 0.71870 0.71870 0.73428 0.85320 0.87707 Alpha virt. eigenvalues -- 0.87708 0.88765 0.90739 0.90739 0.91052 Alpha virt. eigenvalues -- 0.92088 0.93868 0.93868 0.94564 0.97926 Alpha virt. eigenvalues -- 0.97927 1.05653 1.05653 1.17676 1.41771 Alpha virt. eigenvalues -- 1.41771 1.44300 1.44301 1.63166 1.71085 Alpha virt. eigenvalues -- 1.82931 1.82932 1.89822 1.96267 1.96267 Alpha virt. eigenvalues -- 2.07396 2.07397 2.10483 2.22315 2.23567 Alpha virt. eigenvalues -- 2.23567 2.25247 2.45282 2.48793 2.48793 Alpha virt. eigenvalues -- 2.68126 2.68126 4.11520 4.27809 4.27810 Alpha virt. eigenvalues -- 4.30029 4.54873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.944010 0.366231 -0.030054 -0.030050 -0.028293 0.366223 2 C 0.366231 5.147643 0.373451 0.373452 0.359343 -0.059270 3 H -0.030054 0.373451 0.541190 -0.026781 -0.027848 0.005181 4 H -0.030050 0.373452 -0.026781 0.541164 -0.027847 -0.004211 5 H -0.028293 0.359343 -0.027848 -0.027847 0.566011 -0.003513 6 C 0.366223 -0.059270 0.005181 -0.004211 -0.003513 5.147620 7 H -0.030049 0.005180 -0.000171 -0.000041 -0.000064 0.373454 8 H -0.028298 -0.003514 -0.000064 -0.000030 0.002284 0.359338 9 H -0.030050 -0.004211 -0.000041 0.003832 -0.000030 0.373453 10 C 0.366226 -0.059270 -0.004211 0.005180 -0.003513 -0.059273 11 H -0.030048 0.005180 -0.000041 -0.000171 -0.000064 -0.004210 12 H -0.030048 -0.004210 0.003832 -0.000041 -0.000030 0.005180 13 H -0.028297 -0.003514 -0.000030 -0.000064 0.002283 -0.003513 14 Cl 0.253509 -0.069112 -0.001259 -0.001259 0.005398 -0.069114 7 8 9 10 11 12 1 C -0.030049 -0.028298 -0.030050 0.366226 -0.030048 -0.030048 2 C 0.005180 -0.003514 -0.004211 -0.059270 0.005180 -0.004210 3 H -0.000171 -0.000064 -0.000041 -0.004211 -0.000041 0.003832 4 H -0.000041 -0.000030 0.003832 0.005180 -0.000171 -0.000041 5 H -0.000064 0.002284 -0.000030 -0.003513 -0.000064 -0.000030 6 C 0.373454 0.359338 0.373453 -0.059273 -0.004210 0.005180 7 H 0.541165 -0.027851 -0.026777 -0.004210 0.003832 -0.000041 8 H -0.027851 0.566063 -0.027852 -0.003513 -0.000030 -0.000064 9 H -0.026777 -0.027852 0.541166 0.005180 -0.000041 -0.000171 10 C -0.004210 -0.003513 0.005180 5.147621 0.373453 0.373456 11 H 0.003832 -0.000030 -0.000041 0.373453 0.541167 -0.026774 12 H -0.000041 -0.000064 -0.000171 0.373456 -0.026774 0.541146 13 H -0.000030 0.002284 -0.000064 0.359340 -0.027853 -0.027852 14 Cl -0.001261 0.005398 -0.001259 -0.069113 -0.001261 -0.001261 13 14 1 C -0.028297 0.253509 2 C -0.003514 -0.069112 3 H -0.000030 -0.001259 4 H -0.000064 -0.001259 5 H 0.002283 0.005398 6 C -0.003513 -0.069114 7 H -0.000030 -0.001261 8 H 0.002284 0.005398 9 H -0.000064 -0.001259 10 C 0.359340 -0.069113 11 H -0.027853 -0.001261 12 H -0.027852 -0.001261 13 H 0.566049 0.005397 14 Cl 0.005397 17.100893 Mulliken charges: 1 1 C -0.031011 2 C -0.427380 3 H 0.166848 4 H 0.166869 5 H 0.155886 6 C -0.427344 7 H 0.166864 8 H 0.155849 9 H 0.166864 10 C -0.427352 11 H 0.166862 12 H 0.166878 13 H 0.155864 14 Cl -0.155696 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031011 2 C 0.062222 6 C 0.062233 10 C 0.062252 14 Cl -0.155696 Electronic spatial extent (au): = 606.9661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3281 Y= -2.3786 Z= 0.8129 Tot= 2.8429 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7218 YY= -42.0774 ZZ= -39.0545 XY= -1.9113 XZ= 0.6529 YZ= 1.1696 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5628 YY= -1.7929 ZZ= 1.2301 XY= -1.9113 XZ= 0.6529 YZ= 1.1696 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.9858 YYY= -39.0855 ZZZ= 11.3085 XYY= -9.0579 XXY= -12.9255 XXZ= 5.1085 XZZ= -6.9124 YZZ= -12.3779 YYZ= 5.5947 XYZ= 0.3941 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.7389 YYYY= -322.0421 ZZZZ= -227.8271 XXXY= -31.5254 XXXZ= 11.3120 YYYX= -26.3367 YYYZ= 16.1909 ZZZX= 11.2237 ZZZY= 20.0997 XXYY= -93.7220 XXZZ= -79.9128 YYZZ= -92.7846 XXYZ= 5.5239 YYXZ= 0.8136 ZZXY= -10.4456 N-N= 2.386223816450D+02 E-N=-1.935456891502D+03 KE= 6.150105406250D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002213361 0.003965367 -0.001362335 2 6 -0.000266577 -0.000478894 -0.000206848 3 1 -0.000102007 0.000244964 -0.000045479 4 1 0.000258998 0.000050233 -0.000047620 5 1 -0.000198275 -0.000325718 0.000463124 6 6 0.000083005 -0.000486069 0.000299715 7 1 0.000017447 0.000243895 0.000123091 8 1 -0.000513731 -0.000311528 -0.000018234 9 1 0.000157263 0.000046712 -0.000221906 10 6 -0.000465695 -0.000197827 0.000304030 11 1 0.000194933 0.000134045 0.000116092 12 1 -0.000035371 0.000153434 -0.000216447 13 1 0.000025008 -0.000602869 -0.000018707 14 17 -0.001368359 -0.002435744 0.000831525 ------------------------------------------------------------------- Cartesian Forces: Max 0.003965367 RMS 0.000893395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002914899 RMS 0.000417285 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 1 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00418 0.00418 0.00418 0.03950 0.05491 Eigenvalues --- 0.05491 0.05491 0.05808 0.05808 0.05808 Eigenvalues --- 0.07082 0.07082 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18658 0.18658 0.29766 0.29766 Eigenvalues --- 0.29766 0.34018 0.34018 0.34018 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.34370 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.36636782D-05 EMin= 4.17815113D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00203615 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88432 0.00016 0.00000 0.00055 0.00055 2.88487 R2 2.88432 0.00015 0.00000 0.00049 0.00049 2.88481 R3 2.88432 0.00017 0.00000 0.00059 0.00059 2.88491 R4 3.56780 -0.00291 0.00000 0.00000 0.00000 3.56780 R5 2.06710 -0.00011 0.00000 -0.00032 -0.00032 2.06678 R6 2.06710 -0.00011 0.00000 -0.00031 -0.00031 2.06679 R7 2.07300 0.00051 0.00000 0.00150 0.00150 2.07450 R8 2.06710 -0.00011 0.00000 -0.00033 -0.00033 2.06677 R9 2.07300 0.00051 0.00000 0.00149 0.00149 2.07449 R10 2.06710 -0.00012 0.00000 -0.00034 -0.00034 2.06675 R11 2.06710 -0.00010 0.00000 -0.00030 -0.00030 2.06680 R12 2.06710 -0.00011 0.00000 -0.00032 -0.00032 2.06677 R13 2.07300 0.00050 0.00000 0.00147 0.00147 2.07447 A1 1.95767 -0.00007 0.00000 -0.00136 -0.00136 1.95631 A2 1.95767 -0.00005 0.00000 -0.00120 -0.00120 1.95647 A3 1.86086 0.00007 0.00000 0.00143 0.00143 1.86230 A4 1.95767 -0.00003 0.00000 -0.00111 -0.00111 1.95656 A5 1.86086 0.00005 0.00000 0.00130 0.00130 1.86216 A6 1.86086 0.00005 0.00000 0.00139 0.00139 1.86226 A7 1.94290 -0.00012 0.00000 -0.00137 -0.00138 1.94152 A8 1.94290 -0.00013 0.00000 -0.00144 -0.00144 1.94145 A9 1.89872 0.00055 0.00000 0.00469 0.00469 1.90341 A10 1.89973 -0.00011 0.00000 -0.00291 -0.00292 1.89682 A11 1.88904 -0.00010 0.00000 0.00063 0.00062 1.88966 A12 1.88904 -0.00010 0.00000 0.00053 0.00053 1.88957 A13 1.94290 -0.00012 0.00000 -0.00139 -0.00140 1.94150 A14 1.89872 0.00056 0.00000 0.00478 0.00478 1.90350 A15 1.94290 -0.00014 0.00000 -0.00155 -0.00156 1.94134 A16 1.88904 -0.00010 0.00000 0.00064 0.00064 1.88968 A17 1.89973 -0.00010 0.00000 -0.00291 -0.00292 1.89681 A18 1.88904 -0.00010 0.00000 0.00057 0.00057 1.88961 A19 1.94290 -0.00013 0.00000 -0.00141 -0.00141 1.94149 A20 1.94290 -0.00014 0.00000 -0.00153 -0.00153 1.94137 A21 1.89872 0.00059 0.00000 0.00491 0.00491 1.90363 A22 1.89973 -0.00010 0.00000 -0.00291 -0.00291 1.89682 A23 1.88904 -0.00011 0.00000 0.00058 0.00057 1.88961 A24 1.88904 -0.00011 0.00000 0.00047 0.00047 1.88951 D1 -3.09225 0.00009 0.00000 0.00025 0.00025 -3.09200 D2 -0.96926 -0.00022 0.00000 -0.00544 -0.00544 -0.97469 D3 1.11084 -0.00007 0.00000 -0.00267 -0.00267 1.10817 D4 0.96926 0.00022 0.00000 0.00386 0.00385 0.97311 D5 3.09225 -0.00009 0.00000 -0.00184 -0.00184 3.09042 D6 -1.11084 0.00006 0.00000 0.00093 0.00093 -1.10991 D7 -1.06150 0.00015 0.00000 0.00195 0.00195 -1.05955 D8 1.06150 -0.00016 0.00000 -0.00374 -0.00374 1.05776 D9 -3.14159 -0.00001 0.00000 -0.00097 -0.00097 3.14062 D10 3.09225 -0.00009 0.00000 -0.00103 -0.00103 3.09122 D11 -1.11084 0.00008 0.00000 0.00196 0.00196 -1.10888 D12 0.96926 0.00023 0.00000 0.00476 0.00475 0.97401 D13 -0.96926 -0.00023 0.00000 -0.00468 -0.00468 -0.97393 D14 1.11084 -0.00007 0.00000 -0.00169 -0.00169 1.10915 D15 -3.09225 0.00008 0.00000 0.00111 0.00111 -3.09115 D16 1.06150 -0.00016 0.00000 -0.00281 -0.00281 1.05869 D17 -3.14159 0.00001 0.00000 0.00017 0.00017 -3.14142 D18 -1.06150 0.00016 0.00000 0.00298 0.00297 -1.05852 D19 -3.09225 0.00008 0.00000 0.00005 0.00005 -3.09220 D20 -0.96926 -0.00024 0.00000 -0.00572 -0.00572 -0.97498 D21 1.11084 -0.00009 0.00000 -0.00294 -0.00294 1.10790 D22 0.96926 0.00023 0.00000 0.00378 0.00378 0.97304 D23 3.09225 -0.00008 0.00000 -0.00199 -0.00199 3.09027 D24 -1.11084 0.00007 0.00000 0.00080 0.00080 -1.11004 D25 -1.06150 0.00016 0.00000 0.00198 0.00197 -1.05952 D26 1.06150 -0.00016 0.00000 -0.00380 -0.00379 1.05770 D27 3.14159 -0.00000 0.00000 -0.00101 -0.00101 3.14058 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.006989 0.001800 NO RMS Displacement 0.002035 0.001200 NO Predicted change in Energy=-1.181529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000449 0.000744 -0.000295 2 6 0 -0.000755 -0.001160 1.526311 3 1 0 1.018322 0.000457 1.923349 4 1 0 -0.532675 0.868185 1.923143 5 1 0 -0.507711 -0.907099 1.883220 6 6 0 -1.412037 0.068658 -0.575364 7 1 0 -1.393046 0.120542 -1.667654 8 1 0 -1.961918 -0.835456 -0.283273 9 1 0 -1.954036 0.938133 -0.192762 10 6 0 0.799302 -1.166163 -0.575407 11 1 0 0.832724 -1.123257 -1.667756 12 1 0 1.824140 -1.170957 -0.193521 13 1 0 0.318704 -2.108705 -0.282622 14 17 0 0.882376 1.580372 -0.540224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526607 0.000000 3 H 2.176344 1.093691 0.000000 4 H 2.176301 1.093698 1.777229 0.000000 5 H 2.151751 1.097776 1.775963 1.775908 0.000000 6 C 1.526576 2.532514 3.486383 2.766777 2.795450 7 H 2.176296 3.486358 4.327172 3.767363 3.801127 8 H 2.151788 2.795855 3.801285 3.132635 2.610277 9 H 2.176179 2.766368 3.767237 2.549944 3.131523 10 C 1.526628 2.532695 2.766362 3.486473 2.796471 11 H 2.176347 3.486524 3.767388 4.327206 3.801700 12 H 2.176251 2.767036 2.550038 3.767353 3.133689 13 H 2.151922 2.795718 3.131188 3.801594 2.611071 14 Cl 1.888000 2.748041 2.929813 2.928780 3.740713 6 7 8 9 10 6 C 0.000000 7 H 1.093686 0.000000 8 H 1.097775 1.775967 0.000000 9 H 1.093679 1.777208 1.775914 0.000000 10 C 2.532746 2.766767 2.796256 3.486452 0.000000 11 H 2.766393 2.549723 3.132035 3.767089 1.093701 12 H 3.486444 3.767137 3.801954 4.326994 1.093688 13 H 2.796796 3.133359 2.611972 3.802189 1.097762 14 Cl 2.747880 2.929120 3.740623 2.928896 2.748017 11 12 13 14 11 H 0.000000 12 H 1.777231 0.000000 13 H 1.775927 1.775851 0.000000 14 Cl 2.929745 2.928640 3.740771 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4942652 2.9243731 2.9241643 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.5684469575 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000449 0.000744 -0.000295 2 C 2 1.9255 1.100 -0.000755 -0.001160 1.526311 3 H 3 1.4430 1.100 1.018322 0.000457 1.923349 4 H 4 1.4430 1.100 -0.532675 0.868185 1.923143 5 H 5 1.4430 1.100 -0.507711 -0.907099 1.883220 6 C 6 1.9255 1.100 -1.412037 0.068658 -0.575364 7 H 7 1.4430 1.100 -1.393046 0.120542 -1.667654 8 H 8 1.4430 1.100 -1.961918 -0.835456 -0.283273 9 H 9 1.4430 1.100 -1.954036 0.938133 -0.192762 10 C 10 1.9255 1.100 0.799302 -1.166163 -0.575407 11 H 11 1.4430 1.100 0.832724 -1.123257 -1.667756 12 H 12 1.4430 1.100 1.824140 -1.170957 -0.193521 13 H 13 1.4430 1.100 0.318704 -2.108705 -0.282622 14 Cl 14 1.9735 1.100 0.882376 1.580372 -0.540224 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.88D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000011 0.000068 -0.000030 Rot= 1.000000 -0.000012 0.000008 -0.000022 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3610227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1077 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1085 920. Error on total polarization charges = 0.00552 SCF Done: E(RB3LYP) = -618.060930214 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001452785 0.002593741 -0.000893427 2 6 -0.000048122 -0.000085863 0.000002945 3 1 0.000049870 0.000036866 0.000066411 4 1 0.000003174 0.000064107 0.000060963 5 1 0.000044436 0.000089422 -0.000072488 6 6 -0.000023336 -0.000084951 0.000035369 7 1 -0.000036154 0.000041480 -0.000070448 8 1 0.000089744 0.000087810 -0.000016864 9 1 -0.000054840 0.000066263 -0.000025727 10 6 -0.000058448 -0.000055986 0.000042524 11 1 0.000055070 -0.000010575 -0.000068894 12 1 0.000085436 -0.000010397 -0.000020978 13 1 0.000030394 0.000122414 -0.000012760 14 17 -0.001590009 -0.002854331 0.000973374 ------------------------------------------------------------------- Cartesian Forces: Max 0.002854331 RMS 0.000713499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003409219 RMS 0.000428694 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 1 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.08D-05 DEPred=-1.18D-05 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6269D-02 Trust test= 9.10D-01 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.04199 0.05152 Eigenvalues --- 0.05510 0.05511 0.05777 0.05778 0.05778 Eigenvalues --- 0.07069 0.07071 0.15753 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17071 0.18624 0.18628 0.29574 0.29766 Eigenvalues --- 0.29767 0.34018 0.34018 0.34184 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36148 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.72368391D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96263 0.03737 Iteration 1 RMS(Cart)= 0.00044942 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88487 0.00006 -0.00002 0.00021 0.00019 2.88506 R2 2.88481 0.00006 -0.00002 0.00021 0.00019 2.88500 R3 2.88491 0.00005 -0.00002 0.00018 0.00016 2.88507 R4 3.56780 -0.00341 0.00000 0.00000 0.00000 3.56780 R5 2.06678 0.00007 0.00001 0.00017 0.00019 2.06696 R6 2.06679 0.00007 0.00001 0.00017 0.00018 2.06697 R7 2.07450 -0.00012 -0.00006 -0.00023 -0.00028 2.07421 R8 2.06677 0.00007 0.00001 0.00017 0.00018 2.06695 R9 2.07449 -0.00012 -0.00006 -0.00023 -0.00029 2.07420 R10 2.06675 0.00007 0.00001 0.00017 0.00018 2.06694 R11 2.06680 0.00007 0.00001 0.00017 0.00018 2.06698 R12 2.06677 0.00007 0.00001 0.00017 0.00018 2.06695 R13 2.07447 -0.00012 -0.00005 -0.00024 -0.00029 2.07418 A1 1.95631 0.00001 0.00005 0.00030 0.00035 1.95666 A2 1.95647 0.00002 0.00004 0.00033 0.00037 1.95684 A3 1.86230 -0.00002 -0.00005 -0.00035 -0.00040 1.86190 A4 1.95656 0.00002 0.00004 0.00037 0.00042 1.95697 A5 1.86216 -0.00002 -0.00005 -0.00037 -0.00042 1.86174 A6 1.86226 -0.00002 -0.00005 -0.00041 -0.00046 1.86180 A7 1.94152 0.00006 0.00005 0.00022 0.00028 1.94179 A8 1.94145 0.00005 0.00005 0.00018 0.00023 1.94169 A9 1.90341 -0.00006 -0.00018 -0.00004 -0.00022 1.90319 A10 1.89682 -0.00006 0.00011 -0.00061 -0.00050 1.89632 A11 1.88966 0.00001 -0.00002 0.00013 0.00011 1.88977 A12 1.88957 0.00001 -0.00002 0.00011 0.00009 1.88966 A13 1.94150 0.00005 0.00005 0.00021 0.00027 1.94176 A14 1.90350 -0.00006 -0.00018 -0.00004 -0.00022 1.90328 A15 1.94134 0.00005 0.00006 0.00018 0.00024 1.94158 A16 1.88968 0.00001 -0.00002 0.00013 0.00010 1.88978 A17 1.89681 -0.00006 0.00011 -0.00060 -0.00049 1.89632 A18 1.88961 0.00001 -0.00002 0.00011 0.00009 1.88970 A19 1.94149 0.00005 0.00005 0.00020 0.00025 1.94174 A20 1.94137 0.00005 0.00006 0.00018 0.00023 1.94160 A21 1.90363 -0.00006 -0.00018 -0.00002 -0.00021 1.90342 A22 1.89682 -0.00006 0.00011 -0.00059 -0.00048 1.89634 A23 1.88961 0.00001 -0.00002 0.00013 0.00010 1.88972 A24 1.88951 0.00001 -0.00002 0.00011 0.00009 1.88960 D1 -3.09200 0.00003 -0.00001 0.00049 0.00048 -3.09152 D2 -0.97469 0.00002 0.00020 -0.00001 0.00020 -0.97449 D3 1.10817 0.00003 0.00010 0.00021 0.00031 1.10848 D4 0.97311 -0.00003 -0.00014 -0.00053 -0.00067 0.97244 D5 3.09042 -0.00003 0.00007 -0.00103 -0.00096 3.08946 D6 -1.10991 -0.00003 -0.00003 -0.00080 -0.00084 -1.11075 D7 -1.05955 0.00001 -0.00007 -0.00000 -0.00008 -1.05962 D8 1.05776 -0.00000 0.00014 -0.00050 -0.00036 1.05740 D9 3.14062 -0.00000 0.00004 -0.00028 -0.00024 3.14038 D10 3.09122 -0.00003 0.00004 -0.00082 -0.00078 3.09044 D11 -1.10888 -0.00003 -0.00007 -0.00056 -0.00063 -1.10951 D12 0.97401 -0.00002 -0.00018 -0.00033 -0.00051 0.97350 D13 -0.97393 0.00002 0.00017 0.00017 0.00034 -0.97359 D14 1.10915 0.00003 0.00006 0.00044 0.00050 1.10964 D15 -3.09115 0.00003 -0.00004 0.00066 0.00062 -3.09052 D16 1.05869 -0.00001 0.00011 -0.00034 -0.00024 1.05845 D17 -3.14142 -0.00000 -0.00001 -0.00008 -0.00009 -3.14150 D18 -1.05852 0.00000 -0.00011 0.00015 0.00004 -1.05849 D19 -3.09220 0.00003 -0.00000 0.00052 0.00052 -3.09169 D20 -0.97498 0.00002 0.00021 0.00003 0.00024 -0.97474 D21 1.10790 0.00002 0.00011 0.00026 0.00037 1.10827 D22 0.97304 -0.00002 -0.00014 -0.00046 -0.00060 0.97244 D23 3.09027 -0.00003 0.00007 -0.00095 -0.00088 3.08939 D24 -1.11004 -0.00003 -0.00003 -0.00072 -0.00075 -1.11079 D25 -1.05952 0.00000 -0.00007 0.00003 -0.00004 -1.05957 D26 1.05770 -0.00000 0.00014 -0.00046 -0.00032 1.05738 D27 3.14058 -0.00000 0.00004 -0.00023 -0.00019 3.14039 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001075 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-3.804711D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5266 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5266 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.5266 -DE/DX = 0.0 ! ! R4 R(1,14) 1.888 -DE/DX = -0.0034 ! ! R5 R(2,3) 1.0937 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.0937 -DE/DX = 0.0001 ! ! R7 R(2,5) 1.0978 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0937 -DE/DX = 0.0001 ! ! R9 R(6,8) 1.0978 -DE/DX = -0.0001 ! ! R10 R(6,9) 1.0937 -DE/DX = 0.0001 ! ! R11 R(10,11) 1.0937 -DE/DX = 0.0001 ! ! R12 R(10,12) 1.0937 -DE/DX = 0.0001 ! ! R13 R(10,13) 1.0978 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 112.088 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.0973 -DE/DX = 0.0 ! ! A3 A(2,1,14) 106.7018 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.1025 -DE/DX = 0.0 ! ! A5 A(6,1,14) 106.694 -DE/DX = 0.0 ! ! A6 A(10,1,14) 106.6995 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2408 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 111.237 -DE/DX = 0.0001 ! ! A9 A(1,2,5) 109.0573 -DE/DX = -0.0001 ! ! A10 A(3,2,4) 108.6796 -DE/DX = -0.0001 ! ! A11 A(3,2,5) 108.2697 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2643 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.2396 -DE/DX = 0.0001 ! ! A14 A(1,6,8) 109.0624 -DE/DX = -0.0001 ! ! A15 A(1,6,9) 111.2306 -DE/DX = 0.0001 ! ! A16 A(7,6,8) 108.2705 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.6795 -DE/DX = -0.0001 ! ! A18 A(8,6,9) 108.2664 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.239 -DE/DX = 0.0001 ! ! A20 A(1,10,12) 111.2321 -DE/DX = 0.0001 ! ! A21 A(1,10,13) 109.07 -DE/DX = -0.0001 ! ! A22 A(11,10,12) 108.6798 -DE/DX = -0.0001 ! ! A23 A(11,10,13) 108.2668 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.261 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.1584 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -55.8457 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 63.4934 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 55.7551 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 177.0678 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -63.593 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.7075 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.6052 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9444 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 177.114 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -63.5343 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 55.8067 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -55.8024 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 63.5494 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -177.1096 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.6583 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.99 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -60.6489 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -177.1703 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -55.862 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 63.4781 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 55.751 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 177.0593 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -63.6006 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.7063 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.6019 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9421 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000789 -0.001484 0.000450 2 6 0 -0.001702 -0.002833 1.527157 3 1 0 1.017433 -0.001156 1.924316 4 1 0 -0.533226 0.866848 1.924047 5 1 0 -0.508784 -0.908460 1.884217 6 6 0 -1.413236 0.067012 -0.574911 7 1 0 -1.394305 0.119282 -1.667278 8 1 0 -1.963199 -0.836935 -0.283032 9 1 0 -1.955240 0.936664 -0.192439 10 6 0 0.798567 -1.168016 -0.574946 11 1 0 0.832121 -1.125088 -1.667386 12 1 0 1.823631 -1.172533 -0.193385 13 1 0 0.318339 -2.110565 -0.282159 14 17 0 0.894230 1.601558 -0.547505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526707 0.000000 3 H 2.176703 1.093789 0.000000 4 H 2.176629 1.093793 1.777069 0.000000 5 H 2.151568 1.097627 1.775992 1.775923 0.000000 6 C 1.526676 2.532981 3.486966 2.767480 2.795870 7 H 2.176646 3.486928 4.327879 3.768013 3.801779 8 H 2.151602 2.796422 3.801983 3.133511 2.611016 9 H 2.176512 2.766943 3.767883 2.550786 3.131967 10 C 1.526712 2.533163 2.766907 3.487020 2.797145 11 H 2.176672 3.487093 3.768008 4.327860 3.802478 12 H 2.176566 2.767726 2.550831 3.767940 3.134697 13 H 2.151728 2.796173 3.131593 3.802301 2.611968 14 Cl 1.916000 2.771459 2.948520 2.947202 3.765888 6 7 8 9 10 6 C 0.000000 7 H 1.093781 0.000000 8 H 1.097621 1.775986 0.000000 9 H 1.093776 1.777051 1.775929 0.000000 10 C 2.533253 2.767493 2.796816 3.487039 0.000000 11 H 2.766990 2.550575 3.132615 3.767714 1.093798 12 H 3.487025 3.767793 3.802728 4.327653 1.093785 13 H 2.797481 3.134313 2.612957 3.803000 1.097607 14 Cl 2.771278 2.947614 3.765779 2.947479 2.771361 11 12 13 14 11 H 0.000000 12 H 1.777082 0.000000 13 H 1.775948 1.775863 0.000000 14 Cl 2.948319 2.946993 3.765888 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4925313 2.8790739 2.8788456 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 237.4767365114 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000789 -0.001484 0.000450 2 C 2 1.9255 1.100 -0.001702 -0.002833 1.527157 3 H 3 1.4430 1.100 1.017433 -0.001156 1.924316 4 H 4 1.4430 1.100 -0.533226 0.866848 1.924047 5 H 5 1.4430 1.100 -0.508784 -0.908460 1.884217 6 C 6 1.9255 1.100 -1.413236 0.067012 -0.574911 7 H 7 1.4430 1.100 -1.394305 0.119282 -1.667278 8 H 8 1.4430 1.100 -1.963199 -0.836935 -0.283032 9 H 9 1.4430 1.100 -1.955240 0.936664 -0.192439 10 C 10 1.9255 1.100 0.798567 -1.168016 -0.574946 11 H 11 1.4430 1.100 0.832121 -1.125088 -1.667386 12 H 12 1.4430 1.100 1.823631 -1.172533 -0.193385 13 H 13 1.4430 1.100 0.318339 -2.110565 -0.282159 14 Cl 14 1.9735 1.100 0.894230 1.601558 -0.547505 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.92D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006389 0.011415 -0.003926 Rot= 1.000000 0.000003 0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3630000. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1080 728. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 701 218. Error on total polarization charges = 0.00552 SCF Done: E(RB3LYP) = -618.060570656 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002483590 0.004448597 -0.001524881 2 6 0.000756037 0.001356832 -0.000635299 3 1 -0.000037975 -0.000019867 0.000047019 4 1 -0.000001250 -0.000042139 0.000045153 5 1 -0.000032489 -0.000049869 -0.000284788 6 6 0.000917367 0.001349014 -0.000400441 7 1 -0.000054820 -0.000021067 0.000015297 8 1 0.000251283 -0.000064677 0.000128875 9 1 -0.000043078 -0.000040441 -0.000021937 10 6 0.000669728 0.001491354 -0.000397689 11 1 0.000013709 -0.000061917 0.000016749 12 1 -0.000011175 -0.000058537 -0.000017741 13 1 -0.000183511 0.000178569 0.000132390 14 17 -0.004727416 -0.008465851 0.002897293 ------------------------------------------------------------------- Cartesian Forces: Max 0.008465851 RMS 0.001822093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010119950 RMS 0.001300100 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 2 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.04192 0.05151 Eigenvalues --- 0.05509 0.05509 0.05777 0.05777 0.05778 Eigenvalues --- 0.07072 0.07075 0.15753 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17072 0.18633 0.18638 0.29574 0.29766 Eigenvalues --- 0.29767 0.34018 0.34018 0.34184 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36148 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.52353349D-05 EMin= 4.17236590D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00401019 RMS(Int)= 0.00002259 Iteration 2 RMS(Cart)= 0.00003258 RMS(Int)= 0.00001615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001615 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88506 -0.00083 0.00000 -0.00293 -0.00293 2.88213 R2 2.88500 -0.00083 0.00000 -0.00294 -0.00294 2.88206 R3 2.88507 -0.00083 0.00000 -0.00288 -0.00288 2.88219 R4 3.62072 -0.01012 0.00000 0.00000 -0.00000 3.62072 R5 2.06696 -0.00002 0.00000 -0.00029 -0.00029 2.06667 R6 2.06697 -0.00002 0.00000 -0.00028 -0.00028 2.06669 R7 2.07421 -0.00004 0.00000 0.00038 0.00038 2.07459 R8 2.06695 -0.00002 0.00000 -0.00029 -0.00029 2.06666 R9 2.07420 -0.00004 0.00000 0.00038 0.00038 2.07459 R10 2.06694 -0.00002 0.00000 -0.00029 -0.00029 2.06665 R11 2.06698 -0.00002 0.00000 -0.00029 -0.00029 2.06669 R12 2.06695 -0.00002 0.00000 -0.00029 -0.00029 2.06666 R13 2.07418 -0.00004 0.00000 0.00038 0.00038 2.07456 A1 1.95666 0.00024 0.00000 0.00551 0.00544 1.96210 A2 1.95684 0.00024 0.00000 0.00553 0.00546 1.96230 A3 1.86190 -0.00027 0.00000 -0.00624 -0.00621 1.85568 A4 1.95697 0.00024 0.00000 0.00551 0.00544 1.96242 A5 1.86174 -0.00027 0.00000 -0.00621 -0.00619 1.85555 A6 1.86180 -0.00027 0.00000 -0.00614 -0.00612 1.85568 A7 1.94179 0.00014 0.00000 0.00069 0.00069 1.94249 A8 1.94169 0.00014 0.00000 0.00073 0.00073 1.94241 A9 1.90319 -0.00047 0.00000 -0.00263 -0.00263 1.90056 A10 1.89632 -0.00006 0.00000 0.00070 0.00070 1.89702 A11 1.88977 0.00012 0.00000 0.00026 0.00026 1.89003 A12 1.88966 0.00012 0.00000 0.00024 0.00024 1.88990 A13 1.94176 0.00014 0.00000 0.00070 0.00070 1.94247 A14 1.90328 -0.00047 0.00000 -0.00261 -0.00261 1.90067 A15 1.94158 0.00014 0.00000 0.00070 0.00070 1.94228 A16 1.88978 0.00012 0.00000 0.00025 0.00025 1.89003 A17 1.89632 -0.00006 0.00000 0.00070 0.00069 1.89702 A18 1.88970 0.00012 0.00000 0.00025 0.00025 1.88995 A19 1.94174 0.00015 0.00000 0.00073 0.00073 1.94247 A20 1.94160 0.00014 0.00000 0.00072 0.00072 1.94233 A21 1.90342 -0.00047 0.00000 -0.00260 -0.00260 1.90082 A22 1.89634 -0.00006 0.00000 0.00069 0.00068 1.89702 A23 1.88972 0.00012 0.00000 0.00023 0.00023 1.88994 A24 1.88960 0.00012 0.00000 0.00022 0.00022 1.88983 D1 -3.09152 0.00030 0.00000 0.00739 0.00740 -3.08412 D2 -0.97449 0.00042 0.00000 0.00927 0.00928 -0.96522 D3 1.10848 0.00036 0.00000 0.00833 0.00834 1.11682 D4 0.97244 -0.00042 0.00000 -0.00910 -0.00911 0.96333 D5 3.08946 -0.00030 0.00000 -0.00723 -0.00724 3.08222 D6 -1.11075 -0.00036 0.00000 -0.00816 -0.00817 -1.11892 D7 -1.05962 -0.00006 0.00000 -0.00090 -0.00090 -1.06052 D8 1.05740 0.00006 0.00000 0.00097 0.00097 1.05838 D9 3.14038 -0.00000 0.00000 0.00004 0.00004 3.14042 D10 3.09044 -0.00030 0.00000 -0.00726 -0.00727 3.08317 D11 -1.10951 -0.00036 0.00000 -0.00819 -0.00820 -1.11771 D12 0.97350 -0.00042 0.00000 -0.00912 -0.00913 0.96437 D13 -0.97359 0.00042 0.00000 0.00924 0.00925 -0.96434 D14 1.10964 0.00036 0.00000 0.00831 0.00832 1.11797 D15 -3.09052 0.00030 0.00000 0.00738 0.00739 -3.08313 D16 1.05845 0.00006 0.00000 0.00105 0.00105 1.05950 D17 -3.14150 0.00000 0.00000 0.00012 0.00012 -3.14139 D18 -1.05849 -0.00006 0.00000 -0.00081 -0.00081 -1.05930 D19 -3.09169 0.00030 0.00000 0.00722 0.00723 -3.08446 D20 -0.97474 0.00042 0.00000 0.00910 0.00911 -0.96562 D21 1.10827 0.00036 0.00000 0.00815 0.00816 1.11643 D22 0.97244 -0.00042 0.00000 -0.00928 -0.00929 0.96315 D23 3.08939 -0.00030 0.00000 -0.00739 -0.00740 3.08198 D24 -1.11079 -0.00036 0.00000 -0.00834 -0.00835 -1.11914 D25 -1.05957 -0.00006 0.00000 -0.00104 -0.00104 -1.06061 D26 1.05738 0.00006 0.00000 0.00085 0.00085 1.05823 D27 3.14039 -0.00000 0.00000 -0.00010 -0.00010 3.14029 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.014207 0.001800 NO RMS Displacement 0.004001 0.001200 NO Predicted change in Energy=-3.797194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004984 -0.009002 0.003023 2 6 0 -0.001321 -0.002129 1.528162 3 1 0 1.018586 0.000798 1.922905 4 1 0 -0.532310 0.868785 1.922643 5 1 0 -0.507815 -0.906846 1.888963 6 6 0 -1.413980 0.067794 -0.575623 7 1 0 -1.392472 0.121104 -1.667740 8 1 0 -1.967223 -0.834983 -0.285567 9 1 0 -1.953444 0.938668 -0.192783 10 6 0 0.799614 -1.168283 -0.575672 11 1 0 0.832695 -1.122667 -1.667867 12 1 0 1.824392 -1.170029 -0.193761 13 1 0 0.322103 -2.113005 -0.284688 14 17 0 0.889999 1.594088 -0.544849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525159 0.000000 3 H 2.175715 1.093637 0.000000 4 H 2.175666 1.093643 1.777267 0.000000 5 H 2.148425 1.097827 1.776196 1.776119 0.000000 6 C 1.525122 2.535036 3.487765 2.767718 2.800936 7 H 2.175661 3.487732 4.326708 3.766929 3.806498 8 H 2.148467 2.801433 3.806696 3.136558 2.619850 9 H 2.175526 2.767225 3.766789 2.549418 3.135191 10 C 1.525188 2.535258 2.767235 3.487871 2.802168 11 H 2.175736 3.487949 3.767011 4.326763 3.807175 12 H 2.175621 2.768075 2.549595 3.766958 3.137865 13 H 2.148626 2.801219 3.134760 3.807020 2.620752 14 Cl 1.916000 2.764008 2.940223 2.938970 3.759254 6 7 8 9 10 6 C 0.000000 7 H 1.093628 0.000000 8 H 1.097824 1.776188 0.000000 9 H 1.093622 1.777245 1.776130 0.000000 10 C 2.535326 2.767737 2.801898 3.487860 0.000000 11 H 2.767262 2.549182 3.135770 3.766635 1.093647 12 H 3.487847 3.766677 3.807497 4.326505 1.093632 13 H 2.802589 3.137489 2.621898 3.807790 1.097811 14 Cl 2.763845 2.939429 3.759167 2.939166 2.764021 11 12 13 14 11 H 0.000000 12 H 1.777272 0.000000 13 H 1.776135 1.776048 0.000000 14 Cl 2.940274 2.938826 3.759352 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4862797 2.8915458 2.8912910 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 237.7095360193 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.004984 -0.009002 0.003023 2 C 2 1.9255 1.100 -0.001321 -0.002129 1.528162 3 H 3 1.4430 1.100 1.018586 0.000798 1.922905 4 H 4 1.4430 1.100 -0.532310 0.868785 1.922643 5 H 5 1.4430 1.100 -0.507815 -0.906846 1.888963 6 C 6 1.9255 1.100 -1.413980 0.067794 -0.575623 7 H 7 1.4430 1.100 -1.392472 0.121104 -1.667740 8 H 8 1.4430 1.100 -1.967223 -0.834983 -0.285567 9 H 9 1.4430 1.100 -1.953444 0.938668 -0.192783 10 C 10 1.9255 1.100 0.799614 -1.168283 -0.575672 11 H 11 1.4430 1.100 0.832695 -1.122667 -1.667867 12 H 12 1.4430 1.100 1.824392 -1.170029 -0.193761 13 H 13 1.4430 1.100 0.322103 -2.113005 -0.284688 14 Cl 14 1.9735 1.100 0.889999 1.594088 -0.544849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.92D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.003218 -0.005715 0.001994 Rot= 1.000000 -0.000011 0.000004 -0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3630000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1080 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 1.08D-15 for 1098 1095. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -618.060609966 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003967125 0.007096545 -0.002433777 2 6 0.000032784 0.000056848 -0.000234735 3 1 -0.000002718 -0.000033086 0.000008750 4 1 -0.000028685 -0.000016646 0.000002163 5 1 0.000001174 0.000009208 0.000053027 6 6 0.000231517 0.000049893 0.000057089 7 1 -0.000004079 -0.000032043 -0.000004053 8 1 -0.000042836 0.000015177 -0.000027489 9 1 -0.000016445 -0.000017648 0.000021356 10 6 -0.000077764 0.000233055 0.000065625 11 1 -0.000023541 -0.000020179 -0.000002039 12 1 -0.000006161 -0.000020364 0.000026924 13 1 0.000036201 -0.000027451 -0.000023016 14 17 -0.004066572 -0.007293309 0.002490174 ------------------------------------------------------------------- Cartesian Forces: Max 0.007293309 RMS 0.001878138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008713800 RMS 0.001090112 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 2 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.93D-05 DEPred=-3.80D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 5.0454D-01 1.1614D-01 Trust test= 1.04D+00 RLast= 3.87D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.04043 0.05084 Eigenvalues --- 0.05501 0.05501 0.05791 0.05792 0.05793 Eigenvalues --- 0.07125 0.07128 0.15821 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17471 0.18773 0.18778 0.28616 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34186 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36156 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.73363570D-07 EMin= 4.17234982D-03 Quartic linear search produced a step of 0.05053. Iteration 1 RMS(Cart)= 0.00037817 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88213 -0.00017 -0.00015 -0.00048 -0.00063 2.88150 R2 2.88206 -0.00017 -0.00015 -0.00048 -0.00063 2.88143 R3 2.88219 -0.00019 -0.00015 -0.00054 -0.00069 2.88150 R4 3.62072 -0.00871 -0.00000 0.00000 0.00000 3.62072 R5 2.06667 0.00000 -0.00001 0.00002 0.00000 2.06668 R6 2.06669 0.00000 -0.00001 0.00001 -0.00000 2.06668 R7 2.07459 0.00001 0.00002 0.00001 0.00003 2.07462 R8 2.06666 0.00000 -0.00001 0.00001 -0.00000 2.06666 R9 2.07459 0.00000 0.00002 -0.00001 0.00001 2.07460 R10 2.06665 0.00000 -0.00001 0.00002 0.00000 2.06665 R11 2.06669 0.00000 -0.00001 0.00002 0.00000 2.06669 R12 2.06666 0.00000 -0.00001 0.00002 0.00000 2.06667 R13 2.07456 0.00000 0.00002 -0.00001 0.00001 2.07457 A1 1.96210 0.00001 0.00028 -0.00000 0.00027 1.96237 A2 1.96230 0.00001 0.00028 -0.00001 0.00026 1.96256 A3 1.85568 -0.00001 -0.00031 0.00002 -0.00029 1.85540 A4 1.96242 0.00002 0.00028 0.00004 0.00031 1.96273 A5 1.85555 -0.00001 -0.00031 0.00001 -0.00030 1.85525 A6 1.85568 -0.00002 -0.00031 -0.00007 -0.00038 1.85530 A7 1.94249 0.00000 0.00004 -0.00000 0.00003 1.94252 A8 1.94241 -0.00001 0.00004 -0.00005 -0.00002 1.94239 A9 1.90056 0.00007 -0.00013 0.00052 0.00039 1.90095 A10 1.89702 0.00001 0.00004 0.00017 0.00020 1.89722 A11 1.89003 -0.00004 0.00001 -0.00033 -0.00031 1.88972 A12 1.88990 -0.00004 0.00001 -0.00033 -0.00031 1.88959 A13 1.94247 -0.00000 0.00004 -0.00001 0.00003 1.94249 A14 1.90067 0.00007 -0.00013 0.00049 0.00036 1.90103 A15 1.94228 -0.00000 0.00004 -0.00002 0.00002 1.94230 A16 1.89003 -0.00004 0.00001 -0.00033 -0.00031 1.88972 A17 1.89702 0.00001 0.00004 0.00018 0.00021 1.89723 A18 1.88995 -0.00004 0.00001 -0.00033 -0.00032 1.88963 A19 1.94247 -0.00000 0.00004 -0.00003 0.00000 1.94247 A20 1.94233 -0.00001 0.00004 -0.00004 -0.00000 1.94232 A21 1.90082 0.00007 -0.00013 0.00049 0.00035 1.90117 A22 1.89702 0.00002 0.00003 0.00019 0.00023 1.89725 A23 1.88994 -0.00004 0.00001 -0.00031 -0.00030 1.88964 A24 1.88983 -0.00004 0.00001 -0.00032 -0.00030 1.88952 D1 -3.08412 0.00001 0.00037 -0.00027 0.00010 -3.08401 D2 -0.96522 0.00002 0.00047 -0.00010 0.00037 -0.96485 D3 1.11682 0.00001 0.00042 -0.00020 0.00022 1.11704 D4 0.96333 -0.00002 -0.00046 -0.00032 -0.00078 0.96255 D5 3.08222 -0.00001 -0.00037 -0.00014 -0.00051 3.08171 D6 -1.11892 -0.00002 -0.00041 -0.00025 -0.00066 -1.11958 D7 -1.06052 -0.00000 -0.00005 -0.00025 -0.00029 -1.06081 D8 1.05838 0.00001 0.00005 -0.00007 -0.00002 1.05835 D9 3.14042 0.00000 0.00000 -0.00018 -0.00017 3.14024 D10 3.08317 -0.00001 -0.00037 0.00005 -0.00032 3.08285 D11 -1.11771 -0.00001 -0.00041 -0.00005 -0.00046 -1.11818 D12 0.96437 -0.00002 -0.00046 -0.00016 -0.00062 0.96375 D13 -0.96434 0.00002 0.00047 0.00007 0.00054 -0.96380 D14 1.11797 0.00002 0.00042 -0.00003 0.00039 1.11836 D15 -3.08313 0.00001 0.00037 -0.00014 0.00023 -3.08290 D16 1.05950 0.00000 0.00005 0.00001 0.00007 1.05956 D17 -3.14139 -0.00000 0.00001 -0.00008 -0.00008 -3.14146 D18 -1.05930 -0.00001 -0.00004 -0.00019 -0.00023 -1.05953 D19 -3.08446 0.00001 0.00037 -0.00018 0.00019 -3.08427 D20 -0.96562 0.00002 0.00046 0.00002 0.00048 -0.96515 D21 1.11643 0.00001 0.00041 -0.00009 0.00033 1.11676 D22 0.96315 -0.00002 -0.00047 -0.00020 -0.00067 0.96247 D23 3.08198 -0.00001 -0.00037 -0.00001 -0.00038 3.08160 D24 -1.11914 -0.00001 -0.00042 -0.00011 -0.00053 -1.11968 D25 -1.06061 -0.00001 -0.00005 -0.00020 -0.00025 -1.06086 D26 1.05823 0.00001 0.00004 -0.00000 0.00004 1.05827 D27 3.14029 -0.00000 -0.00001 -0.00010 -0.00011 3.14018 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-3.264689D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5252 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.5251 -DE/DX = -0.0002 ! ! R3 R(1,10) 1.5252 -DE/DX = -0.0002 ! ! R4 R(1,14) 1.916 -DE/DX = -0.0087 ! ! R5 R(2,3) 1.0936 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0936 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0978 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0936 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0978 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0936 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0936 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0936 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.4202 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.4315 -DE/DX = 0.0 ! ! A3 A(2,1,14) 106.3229 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.4382 -DE/DX = 0.0 ! ! A5 A(6,1,14) 106.3153 -DE/DX = 0.0 ! ! A6 A(10,1,14) 106.3224 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2963 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.292 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8943 -DE/DX = 0.0001 ! ! A10 A(3,2,4) 108.691 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2907 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2834 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.2951 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.9003 -DE/DX = 0.0001 ! ! A15 A(1,6,9) 111.2846 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.2909 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.6911 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2861 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.2953 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.287 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.9089 -DE/DX = 0.0001 ! ! A22 A(11,10,12) 108.6915 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.2858 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.2791 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -176.7068 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -55.303 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 63.9893 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 55.1946 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 176.5984 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -64.1093 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.7634 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.6404 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9327 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 176.6526 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -64.0403 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 55.2546 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -55.2523 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 64.0548 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -176.6503 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.7046 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9883 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -60.6934 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -176.7265 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -55.3262 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 63.967 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 55.1844 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 176.5847 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -64.1222 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.7682 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.6321 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9252 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006159 -0.011104 0.003728 2 6 0 -0.002264 -0.003827 1.528531 3 1 0 1.017692 -0.001120 1.923155 4 1 0 -0.533152 0.867224 1.922842 5 1 0 -0.508825 -0.908236 1.890056 6 6 0 -1.414745 0.066102 -0.574984 7 1 0 -1.393102 0.119420 -1.667096 8 1 0 -1.968571 -0.836454 -0.285329 9 1 0 -1.954121 0.936962 -0.191981 10 6 0 0.798602 -1.169769 -0.575017 11 1 0 0.831488 -1.124090 -1.667215 12 1 0 1.823360 -1.171306 -0.193046 13 1 0 0.321696 -2.114889 -0.284312 14 17 0 0.901941 1.615380 -0.552185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524826 0.000000 3 H 2.175447 1.093638 0.000000 4 H 2.175358 1.093642 1.777396 0.000000 5 H 2.148430 1.097843 1.776008 1.775929 0.000000 6 C 1.524789 2.534713 3.487401 2.767334 2.801152 7 H 2.175385 3.487356 4.326241 3.766482 3.806751 8 H 2.148446 2.801735 3.806961 3.136713 2.620747 9 H 2.175244 2.766766 3.766360 2.548823 3.135046 10 C 1.524824 2.534901 2.766695 3.487436 2.802561 11 H 2.175417 3.487539 3.766496 4.326209 3.807520 12 H 2.175299 2.767624 2.548871 3.766395 3.138090 13 H 2.148572 2.801416 3.134539 3.807268 2.621765 14 Cl 1.944000 2.787257 2.958679 2.957193 3.784632 6 7 8 9 10 6 C 0.000000 7 H 1.093627 0.000000 8 H 1.097831 1.775990 0.000000 9 H 1.093624 1.777380 1.775930 0.000000 10 C 2.535011 2.767347 2.802189 3.487479 0.000000 11 H 2.766783 2.548552 3.135709 3.766147 1.093648 12 H 3.487460 3.766221 3.807805 4.325986 1.093633 13 H 2.802934 3.137636 2.622921 3.808104 1.097816 14 Cl 2.787080 2.957726 3.784514 2.957548 2.787159 11 12 13 14 11 H 0.000000 12 H 1.777418 0.000000 13 H 1.775948 1.775858 0.000000 14 Cl 2.958539 2.956960 3.784620 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4871703 2.8472908 2.8470475 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 236.6680663297 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.006159 -0.011104 0.003728 2 C 2 1.9255 1.100 -0.002264 -0.003827 1.528531 3 H 3 1.4430 1.100 1.017692 -0.001120 1.923155 4 H 4 1.4430 1.100 -0.533152 0.867224 1.922842 5 H 5 1.4430 1.100 -0.508825 -0.908236 1.890056 6 C 6 1.9255 1.100 -1.414745 0.066102 -0.574984 7 H 7 1.4430 1.100 -1.393102 0.119420 -1.667096 8 H 8 1.4430 1.100 -1.968571 -0.836454 -0.285329 9 H 9 1.4430 1.100 -1.954121 0.936962 -0.191981 10 C 10 1.9255 1.100 0.798602 -1.169769 -0.575017 11 H 11 1.4430 1.100 0.831488 -1.124090 -1.667215 12 H 12 1.4430 1.100 1.823360 -1.171306 -0.193046 13 H 13 1.4430 1.100 0.321696 -2.114889 -0.284312 14 Cl 14 1.9735 1.100 0.901941 1.615380 -0.552185 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.95D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006481 0.011561 -0.003983 Rot= 1.000000 0.000005 -0.000000 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3649827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 651. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1097 1034. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1095 991. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -618.059992651 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004609524 0.008256530 -0.002823042 2 6 0.000767068 0.001376952 -0.000650785 3 1 -0.000043540 -0.000028398 0.000053440 4 1 -0.000007208 -0.000053456 0.000053606 5 1 -0.000044408 -0.000070963 -0.000248695 6 6 0.000936883 0.001368067 -0.000402750 7 1 -0.000064033 -0.000030718 0.000017464 8 1 0.000212345 -0.000083886 0.000124575 9 1 -0.000052062 -0.000050917 -0.000020389 10 6 0.000676303 0.001515932 -0.000402407 11 1 0.000011276 -0.000074536 0.000018831 12 1 -0.000015131 -0.000071527 -0.000016535 13 1 -0.000179040 0.000134958 0.000127614 14 17 -0.006807976 -0.012188038 0.004169074 ------------------------------------------------------------------- Cartesian Forces: Max 0.012188038 RMS 0.002754388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014569762 RMS 0.001843968 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 3 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.04041 0.05083 Eigenvalues --- 0.05500 0.05500 0.05790 0.05791 0.05791 Eigenvalues --- 0.07128 0.07131 0.15821 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17471 0.18781 0.18785 0.28616 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34186 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36156 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.58514441D-05 EMin= 4.17234946D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00420402 RMS(Int)= 0.00002419 Iteration 2 RMS(Cart)= 0.00003423 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001698 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88150 -0.00079 0.00000 -0.00337 -0.00337 2.87813 R2 2.88143 -0.00079 0.00000 -0.00338 -0.00338 2.87805 R3 2.88150 -0.00078 0.00000 -0.00337 -0.00337 2.87813 R4 3.67363 -0.01457 0.00000 0.00000 0.00000 3.67363 R5 2.06668 -0.00002 0.00000 -0.00029 -0.00029 2.06639 R6 2.06668 -0.00002 0.00000 -0.00029 -0.00029 2.06639 R7 2.07462 -0.00000 0.00000 0.00050 0.00050 2.07512 R8 2.06666 -0.00002 0.00000 -0.00029 -0.00029 2.06636 R9 2.07460 -0.00001 0.00000 0.00048 0.00048 2.07508 R10 2.06665 -0.00002 0.00000 -0.00029 -0.00029 2.06636 R11 2.06669 -0.00002 0.00000 -0.00029 -0.00029 2.06641 R12 2.06667 -0.00002 0.00000 -0.00029 -0.00029 2.06638 R13 2.07457 -0.00000 0.00000 0.00048 0.00048 2.07506 A1 1.96237 0.00023 0.00000 0.00554 0.00547 1.96785 A2 1.96256 0.00023 0.00000 0.00556 0.00549 1.96805 A3 1.85540 -0.00026 0.00000 -0.00636 -0.00634 1.84906 A4 1.96273 0.00023 0.00000 0.00558 0.00551 1.96824 A5 1.85525 -0.00027 0.00000 -0.00637 -0.00635 1.84890 A6 1.85530 -0.00026 0.00000 -0.00635 -0.00632 1.84898 A7 1.94252 0.00015 0.00000 0.00076 0.00076 1.94328 A8 1.94239 0.00015 0.00000 0.00076 0.00076 1.94315 A9 1.90095 -0.00044 0.00000 -0.00204 -0.00204 1.89891 A10 1.89722 -0.00006 0.00000 0.00087 0.00086 1.89808 A11 1.88972 0.00010 0.00000 -0.00018 -0.00018 1.88954 A12 1.88959 0.00010 0.00000 -0.00021 -0.00021 1.88938 A13 1.94249 0.00015 0.00000 0.00077 0.00077 1.94326 A14 1.90103 -0.00044 0.00000 -0.00204 -0.00204 1.89898 A15 1.94230 0.00015 0.00000 0.00076 0.00076 1.94306 A16 1.88972 0.00010 0.00000 -0.00020 -0.00020 1.88952 A17 1.89723 -0.00006 0.00000 0.00087 0.00087 1.89810 A18 1.88963 0.00010 0.00000 -0.00020 -0.00020 1.88942 A19 1.94247 0.00015 0.00000 0.00078 0.00078 1.94325 A20 1.94232 0.00015 0.00000 0.00076 0.00076 1.94309 A21 1.90117 -0.00043 0.00000 -0.00204 -0.00204 1.89913 A22 1.89725 -0.00006 0.00000 0.00088 0.00087 1.89813 A23 1.88964 0.00010 0.00000 -0.00021 -0.00021 1.88943 A24 1.88952 0.00010 0.00000 -0.00022 -0.00022 1.88930 D1 -3.08401 0.00029 0.00000 0.00744 0.00745 -3.07657 D2 -0.96485 0.00042 0.00000 0.00960 0.00961 -0.95524 D3 1.11704 0.00036 0.00000 0.00850 0.00851 1.12555 D4 0.96255 -0.00042 0.00000 -0.00968 -0.00969 0.95286 D5 3.08171 -0.00029 0.00000 -0.00751 -0.00752 3.07419 D6 -1.11958 -0.00036 0.00000 -0.00861 -0.00862 -1.12820 D7 -1.06081 -0.00006 0.00000 -0.00114 -0.00114 -1.06195 D8 1.05835 0.00006 0.00000 0.00103 0.00103 1.05938 D9 3.14024 -0.00000 0.00000 -0.00008 -0.00008 3.14017 D10 3.08285 -0.00029 0.00000 -0.00743 -0.00744 3.07541 D11 -1.11818 -0.00036 0.00000 -0.00851 -0.00852 -1.12669 D12 0.96375 -0.00042 0.00000 -0.00960 -0.00961 0.95414 D13 -0.96380 0.00042 0.00000 0.00968 0.00969 -0.95411 D14 1.11836 0.00035 0.00000 0.00860 0.00861 1.12697 D15 -3.08290 0.00029 0.00000 0.00750 0.00751 -3.07538 D16 1.05956 0.00006 0.00000 0.00114 0.00114 1.06070 D17 -3.14146 0.00000 0.00000 0.00006 0.00006 -3.14140 D18 -1.05953 -0.00006 0.00000 -0.00104 -0.00104 -1.06057 D19 -3.08427 0.00029 0.00000 0.00732 0.00733 -3.07694 D20 -0.96515 0.00042 0.00000 0.00951 0.00952 -0.95562 D21 1.11676 0.00035 0.00000 0.00841 0.00842 1.12518 D22 0.96247 -0.00042 0.00000 -0.00978 -0.00979 0.95269 D23 3.08160 -0.00029 0.00000 -0.00758 -0.00759 3.07401 D24 -1.11968 -0.00036 0.00000 -0.00869 -0.00870 -1.12838 D25 -1.06086 -0.00006 0.00000 -0.00123 -0.00123 -1.06208 D26 1.05827 0.00006 0.00000 0.00097 0.00097 1.05924 D27 3.14018 -0.00000 0.00000 -0.00014 -0.00014 3.14004 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.014564 0.001800 NO RMS Displacement 0.004195 0.001200 NO Predicted change in Energy=-3.798931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010456 -0.018811 0.006354 2 6 0 -0.001885 -0.003136 1.529292 3 1 0 1.018840 0.000603 1.921492 4 1 0 -0.532234 0.869156 1.921151 5 1 0 -0.507865 -0.906371 1.895333 6 6 0 -1.415272 0.066875 -0.575609 7 1 0 -1.391049 0.121153 -1.667465 8 1 0 -1.973030 -0.834283 -0.288181 9 1 0 -1.952132 0.938876 -0.192107 10 6 0 0.799546 -1.169821 -0.575649 11 1 0 0.831821 -1.121516 -1.667601 12 1 0 1.823980 -1.168571 -0.193247 13 1 0 0.325951 -2.117557 -0.287089 14 17 0 0.897625 1.607696 -0.549525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523043 0.000000 3 H 2.174300 1.093487 0.000000 4 H 2.174209 1.093489 1.777699 0.000000 5 H 2.145559 1.098106 1.775983 1.775883 0.000000 6 C 1.523001 2.536370 3.487808 2.767168 2.806448 7 H 2.174234 3.487761 4.324663 3.765001 3.811738 8 H 2.145563 2.807032 3.811951 3.139863 2.630521 9 H 2.174088 2.766599 3.764881 2.546926 3.138193 10 C 1.523041 2.536577 2.766532 3.487847 2.807932 11 H 2.174285 3.487974 3.765065 4.324646 3.812551 12 H 2.174154 2.767519 2.547026 3.764938 3.141403 13 H 2.145697 2.806687 3.137599 3.812252 2.631575 14 Cl 1.944000 2.779456 2.950146 2.948589 3.777998 6 7 8 9 10 6 C 0.000000 7 H 1.093472 0.000000 8 H 1.098087 1.775946 0.000000 9 H 1.093471 1.777685 1.775882 0.000000 10 C 2.536698 2.767198 2.807562 3.487900 0.000000 11 H 2.766613 2.546641 3.138868 3.764664 1.093496 12 H 3.487876 3.764720 3.812879 4.324391 1.093479 13 H 2.808353 3.140916 2.632890 3.813197 1.098072 14 Cl 2.779262 2.949174 3.777859 2.948929 2.779371 11 12 13 14 11 H 0.000000 12 H 1.777727 0.000000 13 H 1.775899 1.775802 0.000000 14 Cl 2.950088 2.948343 3.777988 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4819305 2.8601781 2.8599072 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 236.9199009867 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.010456 -0.018811 0.006354 2 C 2 1.9255 1.100 -0.001885 -0.003136 1.529292 3 H 3 1.4430 1.100 1.018840 0.000603 1.921492 4 H 4 1.4430 1.100 -0.532234 0.869156 1.921151 5 H 5 1.4430 1.100 -0.507865 -0.906371 1.895333 6 C 6 1.9255 1.100 -1.415272 0.066875 -0.575609 7 H 7 1.4430 1.100 -1.391049 0.121153 -1.667465 8 H 8 1.4430 1.100 -1.973030 -0.834283 -0.288181 9 H 9 1.4430 1.100 -1.952132 0.938876 -0.192107 10 C 10 1.9255 1.100 0.799546 -1.169821 -0.575649 11 H 11 1.4430 1.100 0.831821 -1.121516 -1.667601 12 H 12 1.4430 1.100 1.823980 -1.168571 -0.193247 13 H 13 1.4430 1.100 0.325951 -2.117557 -0.287089 14 Cl 14 1.9735 1.100 0.897625 1.607696 -0.549525 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.95D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.003269 -0.005841 0.002003 Rot= 1.000000 -0.000005 0.000002 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3643212. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 798 110. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1089 1070. Error on total polarization charges = 0.00554 SCF Done: E(RB3LYP) = -618.060031575 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006088904 0.010904545 -0.003727402 2 6 0.000028714 0.000057165 -0.000049279 3 1 -0.000004226 -0.000009953 0.000013478 4 1 -0.000010557 -0.000006167 0.000011733 5 1 -0.000005696 -0.000006715 0.000016312 6 6 0.000060719 0.000055946 -0.000009220 7 1 -0.000008852 -0.000008770 -0.000004967 8 1 -0.000017242 -0.000006831 -0.000006424 9 1 -0.000013433 -0.000006177 0.000000118 10 6 0.000017907 0.000080774 -0.000007618 11 1 0.000001204 -0.000014627 -0.000002293 12 1 0.000002519 -0.000013740 0.000004701 13 1 0.000005143 -0.000019164 -0.000002821 14 17 -0.006145105 -0.011006286 0.003763683 ------------------------------------------------------------------- Cartesian Forces: Max 0.011006286 RMS 0.002857597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013155453 RMS 0.001644464 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 3 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.89D-05 DEPred=-3.80D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 5.0454D-01 1.2023D-01 Trust test= 1.02D+00 RLast= 4.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.03909 0.05054 Eigenvalues --- 0.05491 0.05491 0.05802 0.05803 0.05803 Eigenvalues --- 0.07182 0.07185 0.15839 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17521 0.18927 0.18932 0.28610 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36160 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.63079007D-08 EMin= 4.17231630D-03 Quartic linear search produced a step of 0.03010. Iteration 1 RMS(Cart)= 0.00020317 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87813 -0.00001 -0.00010 0.00005 -0.00005 2.87808 R2 2.87805 -0.00001 -0.00010 0.00005 -0.00005 2.87800 R3 2.87813 -0.00001 -0.00010 0.00005 -0.00005 2.87808 R4 3.67363 -0.01316 0.00000 0.00000 0.00000 3.67363 R5 2.06639 0.00000 -0.00001 0.00001 0.00000 2.06639 R6 2.06639 0.00000 -0.00001 0.00001 0.00000 2.06640 R7 2.07512 0.00001 0.00001 0.00004 0.00005 2.07517 R8 2.06636 0.00000 -0.00001 0.00001 0.00000 2.06637 R9 2.07508 0.00001 0.00001 0.00004 0.00005 2.07514 R10 2.06636 0.00000 -0.00001 0.00001 0.00000 2.06636 R11 2.06641 0.00000 -0.00001 0.00001 0.00000 2.06641 R12 2.06638 0.00000 -0.00001 0.00001 0.00000 2.06638 R13 2.07506 0.00001 0.00001 0.00004 0.00006 2.07511 A1 1.96785 0.00001 0.00016 0.00002 0.00018 1.96803 A2 1.96805 0.00001 0.00017 0.00003 0.00019 1.96825 A3 1.84906 -0.00001 -0.00019 -0.00003 -0.00022 1.84884 A4 1.96824 0.00001 0.00017 0.00003 0.00020 1.96844 A5 1.84890 -0.00001 -0.00019 -0.00004 -0.00023 1.84867 A6 1.84898 -0.00001 -0.00019 -0.00003 -0.00022 1.84876 A7 1.94328 0.00001 0.00002 0.00006 0.00008 1.94337 A8 1.94315 0.00001 0.00002 0.00006 0.00009 1.94324 A9 1.89891 0.00001 -0.00006 0.00014 0.00008 1.89899 A10 1.89808 -0.00001 0.00003 -0.00001 0.00002 1.89810 A11 1.88954 -0.00002 -0.00001 -0.00014 -0.00014 1.88939 A12 1.88938 -0.00002 -0.00001 -0.00013 -0.00014 1.88924 A13 1.94326 0.00001 0.00002 0.00006 0.00008 1.94334 A14 1.89898 0.00001 -0.00006 0.00015 0.00009 1.89907 A15 1.94306 0.00001 0.00002 0.00005 0.00008 1.94313 A16 1.88952 -0.00002 -0.00001 -0.00013 -0.00014 1.88938 A17 1.89810 -0.00001 0.00003 -0.00001 0.00002 1.89812 A18 1.88942 -0.00002 -0.00001 -0.00013 -0.00014 1.88929 A19 1.94325 0.00001 0.00002 0.00006 0.00009 1.94334 A20 1.94309 0.00001 0.00002 0.00005 0.00008 1.94316 A21 1.89913 0.00001 -0.00006 0.00015 0.00009 1.89922 A22 1.89813 -0.00001 0.00003 -0.00001 0.00002 1.89814 A23 1.88943 -0.00002 -0.00001 -0.00013 -0.00014 1.88929 A24 1.88930 -0.00002 -0.00001 -0.00013 -0.00014 1.88917 D1 -3.07657 0.00001 0.00022 -0.00000 0.00022 -3.07635 D2 -0.95524 0.00002 0.00029 0.00007 0.00036 -0.95488 D3 1.12555 0.00001 0.00026 0.00004 0.00029 1.12585 D4 0.95286 -0.00002 -0.00029 -0.00010 -0.00039 0.95247 D5 3.07419 -0.00001 -0.00023 -0.00002 -0.00025 3.07394 D6 -1.12820 -0.00001 -0.00026 -0.00006 -0.00032 -1.12852 D7 -1.06195 -0.00000 -0.00003 -0.00006 -0.00009 -1.06204 D8 1.05938 0.00000 0.00003 0.00002 0.00005 1.05943 D9 3.14017 -0.00000 -0.00000 -0.00002 -0.00002 3.14015 D10 3.07541 -0.00001 -0.00022 -0.00005 -0.00028 3.07513 D11 -1.12669 -0.00001 -0.00026 -0.00009 -0.00034 -1.12704 D12 0.95414 -0.00002 -0.00029 -0.00012 -0.00041 0.95373 D13 -0.95411 0.00001 0.00029 0.00004 0.00033 -0.95378 D14 1.12697 0.00001 0.00026 0.00001 0.00026 1.12723 D15 -3.07538 0.00001 0.00023 -0.00003 0.00020 -3.07518 D16 1.06070 0.00000 0.00003 -0.00000 0.00003 1.06073 D17 -3.14140 0.00000 0.00000 -0.00004 -0.00003 -3.14144 D18 -1.06057 -0.00000 -0.00003 -0.00007 -0.00010 -1.06067 D19 -3.07694 0.00001 0.00022 -0.00003 0.00019 -3.07675 D20 -0.95562 0.00001 0.00029 0.00004 0.00032 -0.95530 D21 1.12518 0.00001 0.00025 0.00000 0.00025 1.12543 D22 0.95269 -0.00002 -0.00029 -0.00012 -0.00041 0.95227 D23 3.07401 -0.00001 -0.00023 -0.00005 -0.00028 3.07373 D24 -1.12838 -0.00001 -0.00026 -0.00009 -0.00035 -1.12873 D25 -1.06208 -0.00000 -0.00004 -0.00007 -0.00011 -1.06219 D26 1.05924 0.00000 0.00003 -0.00000 0.00002 1.05926 D27 3.14004 -0.00000 -0.00000 -0.00004 -0.00005 3.13999 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000706 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-5.096773D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 -DE/DX = 0.0 ! ! R2 R(1,6) 1.523 -DE/DX = 0.0 ! ! R3 R(1,10) 1.523 -DE/DX = 0.0 ! ! R4 R(1,14) 1.944 -DE/DX = -0.0132 ! ! R5 R(2,3) 1.0935 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0935 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0981 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0981 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0935 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0935 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0935 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.7494 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.7612 -DE/DX = 0.0 ! ! A3 A(2,1,14) 105.9433 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.7718 -DE/DX = 0.0 ! ! A5 A(6,1,14) 105.9342 -DE/DX = 0.0 ! ! A6 A(10,1,14) 105.9386 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3419 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3345 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.7995 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.7521 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2624 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2533 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.3405 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8038 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.3289 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.2615 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.7532 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.256 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.3402 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.3307 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8122 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.7546 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.2566 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.2492 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -176.2744 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -54.7311 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 64.4894 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 54.5949 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 176.1382 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -64.6413 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.8454 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.6979 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9184 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 176.2082 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -64.5548 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 54.6683 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -54.6666 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 64.5704 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -176.2065 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.7737 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9892 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -60.7662 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -176.2959 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -54.7532 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 64.4679 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 54.5849 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 176.1276 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -64.6512 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.8528 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.6899 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9111 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011525 -0.020732 0.007006 2 6 0 -0.002797 -0.004756 1.529914 3 1 0 1.017937 -0.001027 1.922093 4 1 0 -0.533134 0.867560 1.921743 5 1 0 -0.508750 -0.907908 1.896278 6 6 0 -1.416240 0.065260 -0.575080 7 1 0 -1.391984 0.119585 -1.666934 8 1 0 -1.974278 -0.835821 -0.287844 9 1 0 -1.953078 0.937258 -0.191537 10 6 0 0.798680 -1.171502 -0.575121 11 1 0 0.830916 -1.123199 -1.667075 12 1 0 1.823122 -1.170191 -0.192737 13 1 0 0.325340 -2.119437 -0.286680 14 17 0 0.909632 1.629203 -0.556879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523016 0.000000 3 H 2.174336 1.093488 0.000000 4 H 2.174248 1.093491 1.777714 0.000000 5 H 2.145615 1.098133 1.775915 1.775818 0.000000 6 C 1.522972 2.536478 3.487906 2.767252 2.806814 7 H 2.174266 3.487855 4.324741 3.765061 3.812128 8 H 2.145624 2.807427 3.812355 3.140172 2.631227 9 H 2.174119 2.766655 3.764936 2.546969 3.138422 10 C 1.523016 2.536697 2.766616 3.487955 2.808322 11 H 2.174325 3.488084 3.765153 4.324739 3.812944 12 H 2.174185 2.767624 2.547111 3.765022 3.141720 13 H 2.145761 2.807056 3.137838 3.812645 2.632265 14 Cl 1.972000 2.803043 2.968953 2.967362 3.803514 6 7 8 9 10 6 C 0.000000 7 H 1.093473 0.000000 8 H 1.098115 1.775882 0.000000 9 H 1.093472 1.777698 1.775820 0.000000 10 C 2.536819 2.767304 2.807936 3.488005 0.000000 11 H 2.766694 2.546723 3.139104 3.764747 1.093497 12 H 3.487977 3.764795 3.813278 4.324468 1.093480 13 H 2.808767 3.141261 2.633612 3.813611 1.098102 14 Cl 2.802843 2.967929 3.803374 2.967721 2.802962 11 12 13 14 11 H 0.000000 12 H 1.777738 0.000000 13 H 1.775834 1.775737 0.000000 14 Cl 2.968914 2.967098 3.803512 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4814555 2.8159086 2.8156355 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 235.8691477771 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.011525 -0.020732 0.007006 2 C 2 1.9255 1.100 -0.002797 -0.004756 1.529914 3 H 3 1.4430 1.100 1.017937 -0.001027 1.922093 4 H 4 1.4430 1.100 -0.533134 0.867560 1.921743 5 H 5 1.4430 1.100 -0.508750 -0.907908 1.896278 6 C 6 1.9255 1.100 -1.416240 0.065260 -0.575080 7 H 7 1.4430 1.100 -1.391984 0.119585 -1.666934 8 H 8 1.4430 1.100 -1.974278 -0.835821 -0.287844 9 H 9 1.4430 1.100 -1.953078 0.937258 -0.191537 10 C 10 1.9255 1.100 0.798680 -1.171502 -0.575121 11 H 11 1.4430 1.100 0.830916 -1.123199 -1.667075 12 H 12 1.4430 1.100 1.823122 -1.170191 -0.192737 13 H 13 1.4430 1.100 0.325340 -2.119437 -0.286680 14 Cl 14 1.9735 1.100 0.909632 1.629203 -0.556879 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.98D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006540 0.011714 -0.004006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3669708. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 771 104. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 9.91D-16 for 693 229. Error on total polarization charges = 0.00555 SCF Done: E(RB3LYP) = -618.059197474 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006391014 0.011447687 -0.003910404 2 6 0.000747374 0.001336704 -0.000620621 3 1 -0.000038323 -0.000024112 0.000040395 4 1 -0.000006809 -0.000048678 0.000040192 5 1 -0.000043370 -0.000070489 -0.000256759 6 6 0.000897594 0.001328105 -0.000396389 7 1 -0.000051377 -0.000028944 0.000017584 8 1 0.000220760 -0.000082681 0.000126616 9 1 -0.000040554 -0.000046407 -0.000015515 10 6 0.000662913 0.001463764 -0.000394808 11 1 0.000006484 -0.000059242 0.000019145 12 1 -0.000016343 -0.000058356 -0.000011707 13 1 -0.000182696 0.000144130 0.000130191 14 17 -0.008546667 -0.015301480 0.005232079 ------------------------------------------------------------------- Cartesian Forces: Max 0.015301480 RMS 0.003552917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018290856 RMS 0.002303899 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 4 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.03908 0.05053 Eigenvalues --- 0.05489 0.05490 0.05801 0.05802 0.05802 Eigenvalues --- 0.07184 0.07187 0.15839 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17521 0.18932 0.18938 0.28609 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36160 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.40592786D-05 EMin= 4.17231607D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00419614 RMS(Int)= 0.00002405 Iteration 2 RMS(Cart)= 0.00003395 RMS(Int)= 0.00001685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001685 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87808 -0.00078 0.00000 -0.00337 -0.00337 2.87472 R2 2.87800 -0.00078 0.00000 -0.00337 -0.00337 2.87463 R3 2.87808 -0.00078 0.00000 -0.00337 -0.00337 2.87471 R4 3.72654 -0.01829 0.00000 0.00000 0.00000 3.72654 R5 2.06639 -0.00002 0.00000 -0.00028 -0.00028 2.06611 R6 2.06640 -0.00002 0.00000 -0.00028 -0.00028 2.06612 R7 2.07517 -0.00001 0.00000 0.00052 0.00052 2.07569 R8 2.06637 -0.00002 0.00000 -0.00028 -0.00028 2.06608 R9 2.07514 -0.00001 0.00000 0.00051 0.00051 2.07565 R10 2.06636 -0.00002 0.00000 -0.00028 -0.00028 2.06608 R11 2.06641 -0.00002 0.00000 -0.00028 -0.00028 2.06613 R12 2.06638 -0.00002 0.00000 -0.00028 -0.00028 2.06610 R13 2.07511 -0.00001 0.00000 0.00051 0.00051 2.07562 A1 1.96803 0.00022 0.00000 0.00544 0.00537 1.97340 A2 1.96825 0.00022 0.00000 0.00544 0.00537 1.97362 A3 1.84884 -0.00026 0.00000 -0.00634 -0.00631 1.84252 A4 1.96844 0.00022 0.00000 0.00546 0.00539 1.97382 A5 1.84867 -0.00026 0.00000 -0.00636 -0.00633 1.84234 A6 1.84876 -0.00025 0.00000 -0.00633 -0.00631 1.84245 A7 1.94337 0.00013 0.00000 0.00073 0.00073 1.94410 A8 1.94324 0.00013 0.00000 0.00073 0.00073 1.94397 A9 1.89899 -0.00044 0.00000 -0.00197 -0.00197 1.89702 A10 1.89810 -0.00005 0.00000 0.00091 0.00091 1.89901 A11 1.88939 0.00011 0.00000 -0.00021 -0.00021 1.88918 A12 1.88924 0.00011 0.00000 -0.00024 -0.00024 1.88899 A13 1.94334 0.00013 0.00000 0.00074 0.00074 1.94407 A14 1.89907 -0.00044 0.00000 -0.00196 -0.00196 1.89711 A15 1.94313 0.00013 0.00000 0.00073 0.00073 1.94386 A16 1.88938 0.00011 0.00000 -0.00024 -0.00024 1.88914 A17 1.89812 -0.00005 0.00000 0.00092 0.00091 1.89903 A18 1.88929 0.00011 0.00000 -0.00024 -0.00024 1.88905 A19 1.94334 0.00013 0.00000 0.00075 0.00075 1.94409 A20 1.94316 0.00014 0.00000 0.00074 0.00074 1.94390 A21 1.89922 -0.00044 0.00000 -0.00197 -0.00197 1.89725 A22 1.89814 -0.00005 0.00000 0.00092 0.00092 1.89906 A23 1.88929 0.00011 0.00000 -0.00024 -0.00024 1.88906 A24 1.88917 0.00011 0.00000 -0.00025 -0.00025 1.88892 D1 -3.07635 0.00029 0.00000 0.00752 0.00753 -3.06882 D2 -0.95488 0.00041 0.00000 0.00971 0.00972 -0.94516 D3 1.12585 0.00035 0.00000 0.00859 0.00860 1.13445 D4 0.95247 -0.00041 0.00000 -0.00972 -0.00973 0.94275 D5 3.07394 -0.00028 0.00000 -0.00753 -0.00754 3.06640 D6 -1.12852 -0.00035 0.00000 -0.00864 -0.00865 -1.13717 D7 -1.06204 -0.00006 0.00000 -0.00111 -0.00111 -1.06316 D8 1.05943 0.00006 0.00000 0.00107 0.00107 1.06050 D9 3.14015 -0.00000 0.00000 -0.00004 -0.00004 3.14011 D10 3.07513 -0.00028 0.00000 -0.00748 -0.00749 3.06765 D11 -1.12704 -0.00035 0.00000 -0.00857 -0.00858 -1.13562 D12 0.95373 -0.00041 0.00000 -0.00967 -0.00968 0.94405 D13 -0.95378 0.00041 0.00000 0.00975 0.00976 -0.94402 D14 1.12723 0.00035 0.00000 0.00865 0.00866 1.13589 D15 -3.07518 0.00028 0.00000 0.00755 0.00756 -3.06762 D16 1.06073 0.00006 0.00000 0.00114 0.00114 1.06188 D17 -3.14144 0.00000 0.00000 0.00005 0.00005 -3.14139 D18 -1.06067 -0.00006 0.00000 -0.00105 -0.00105 -1.06172 D19 -3.07675 0.00028 0.00000 0.00742 0.00743 -3.06932 D20 -0.95530 0.00041 0.00000 0.00964 0.00965 -0.94565 D21 1.12543 0.00035 0.00000 0.00852 0.00853 1.13396 D22 0.95227 -0.00041 0.00000 -0.00981 -0.00982 0.94246 D23 3.07373 -0.00028 0.00000 -0.00759 -0.00760 3.06613 D24 -1.12873 -0.00035 0.00000 -0.00871 -0.00872 -1.13744 D25 -1.06219 -0.00006 0.00000 -0.00118 -0.00118 -1.06337 D26 1.05926 0.00006 0.00000 0.00103 0.00103 1.06030 D27 3.13999 0.00000 0.00000 -0.00008 -0.00008 3.13991 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.014511 0.001800 NO RMS Displacement 0.004188 0.001200 NO Predicted change in Energy=-3.708915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015808 -0.028411 0.009625 2 6 0 -0.002416 -0.004083 1.530606 3 1 0 1.019093 0.000687 1.920335 4 1 0 -0.532267 0.869447 1.919964 5 1 0 -0.507743 -0.906053 1.901549 6 6 0 -1.416710 0.066008 -0.575671 7 1 0 -1.389853 0.121264 -1.667267 8 1 0 -1.978731 -0.833643 -0.290703 9 1 0 -1.951023 0.939137 -0.191601 10 6 0 0.799568 -1.171515 -0.575713 11 1 0 0.831194 -1.120555 -1.667417 12 1 0 1.823657 -1.167447 -0.192833 13 1 0 0.329552 -2.122085 -0.289485 14 17 0 0.905327 1.621543 -0.554243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521234 0.000000 3 H 2.173173 1.093341 0.000000 4 H 2.173079 1.093342 1.778050 0.000000 5 H 2.142810 1.098410 1.775883 1.775765 0.000000 6 C 1.521188 2.538019 3.488187 2.766938 2.812071 7 H 2.173101 3.488134 4.323014 3.763436 3.817060 8 H 2.142817 2.812678 3.817296 3.143219 2.641027 9 H 2.172947 2.766357 3.763317 2.544884 3.141507 10 C 1.521232 2.538239 2.766316 3.488225 2.813603 11 H 2.173168 3.488376 3.763569 4.323012 3.817890 12 H 2.173022 2.767345 2.545062 3.763406 3.144867 13 H 2.142944 2.812270 3.140849 3.817546 2.642050 14 Cl 1.972000 2.795219 2.960346 2.958720 3.796896 6 7 8 9 10 6 C 0.000000 7 H 1.093323 0.000000 8 H 1.098384 1.775825 0.000000 9 H 1.093323 1.778037 1.775765 0.000000 10 C 2.538375 2.767008 2.813243 3.488287 0.000000 11 H 2.766390 2.544635 3.142187 3.763123 1.093350 12 H 3.488259 3.763161 3.818267 4.322720 1.093331 13 H 2.814086 3.144400 2.643531 3.818597 1.098373 14 Cl 2.794996 2.959309 3.796733 2.959040 2.795142 11 12 13 14 11 H 0.000000 12 H 1.778083 0.000000 13 H 1.775782 1.775676 0.000000 14 Cl 2.960364 2.958447 3.796888 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766166 2.8286138 2.8283263 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 236.1215520395 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.015808 -0.028411 0.009625 2 C 2 1.9255 1.100 -0.002416 -0.004083 1.530606 3 H 3 1.4430 1.100 1.019093 0.000687 1.920335 4 H 4 1.4430 1.100 -0.532267 0.869447 1.919964 5 H 5 1.4430 1.100 -0.507743 -0.906053 1.901549 6 C 6 1.9255 1.100 -1.416710 0.066008 -0.575671 7 H 7 1.4430 1.100 -1.389853 0.121264 -1.667267 8 H 8 1.4430 1.100 -1.978731 -0.833643 -0.290703 9 H 9 1.4430 1.100 -1.951023 0.939137 -0.191601 10 C 10 1.9255 1.100 0.799568 -1.171515 -0.575713 11 H 11 1.4430 1.100 0.831194 -1.120555 -1.667417 12 H 12 1.4430 1.100 1.823657 -1.167447 -0.192833 13 H 13 1.4430 1.100 0.329552 -2.122085 -0.289485 14 Cl 14 1.9735 1.100 0.905327 1.621543 -0.554243 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.98D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.003258 -0.005821 0.001992 Rot= 1.000000 -0.000003 0.000001 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3663075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 672 247. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1101 1060. Error on total polarization charges = 0.00556 SCF Done: E(RB3LYP) = -618.059235434 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007843488 0.014049438 -0.004800116 2 6 0.000020701 0.000040723 0.000000673 3 1 -0.000002580 -0.000002708 0.000004071 4 1 -0.000005838 -0.000002209 0.000002693 5 1 -0.000000749 0.000000387 -0.000003743 6 6 0.000009538 0.000040865 -0.000021025 7 1 -0.000000312 -0.000003140 -0.000002568 8 1 0.000003733 -0.000001136 -0.000002045 9 1 -0.000003692 -0.000002374 -0.000000811 10 6 0.000031833 0.000029836 -0.000018899 11 1 0.000001728 -0.000003041 0.000000136 12 1 0.000001603 -0.000002453 0.000003546 13 1 -0.000000382 0.000002845 0.000001464 14 17 -0.007899072 -0.014147035 0.004836624 ------------------------------------------------------------------- Cartesian Forces: Max 0.014147035 RMS 0.003677090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016909372 RMS 0.002113682 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 4 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.80D-05 DEPred=-3.71D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 5.0454D-01 1.2076D-01 Trust test= 1.02D+00 RLast= 4.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.03785 0.05037 Eigenvalues --- 0.05480 0.05481 0.05813 0.05814 0.05814 Eigenvalues --- 0.07237 0.07241 0.15837 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17505 0.19081 0.19087 0.28674 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36160 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00670815D-08 EMin= 4.17231374D-03 Quartic linear search produced a step of 0.02870. Iteration 1 RMS(Cart)= 0.00016909 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87472 0.00000 -0.00010 0.00009 -0.00001 2.87471 R2 2.87463 0.00000 -0.00010 0.00009 -0.00001 2.87462 R3 2.87471 0.00000 -0.00010 0.00009 -0.00001 2.87470 R4 3.72654 -0.01691 0.00000 0.00000 0.00000 3.72654 R5 2.06611 0.00000 -0.00001 0.00000 -0.00000 2.06611 R6 2.06612 0.00000 -0.00001 0.00000 -0.00000 2.06611 R7 2.07569 -0.00000 0.00002 -0.00000 0.00001 2.07570 R8 2.06608 0.00000 -0.00001 0.00000 -0.00000 2.06608 R9 2.07565 -0.00000 0.00001 -0.00000 0.00001 2.07566 R10 2.06608 0.00000 -0.00001 0.00000 -0.00000 2.06608 R11 2.06613 0.00000 -0.00001 0.00000 -0.00000 2.06613 R12 2.06610 0.00000 -0.00001 0.00000 -0.00000 2.06609 R13 2.07562 -0.00000 0.00001 -0.00000 0.00001 2.07564 A1 1.97340 0.00001 0.00015 0.00003 0.00018 1.97358 A2 1.97362 0.00001 0.00015 0.00002 0.00018 1.97379 A3 1.84252 -0.00001 -0.00018 -0.00003 -0.00021 1.84231 A4 1.97382 0.00001 0.00015 0.00002 0.00017 1.97400 A5 1.84234 -0.00001 -0.00018 -0.00003 -0.00021 1.84213 A6 1.84245 -0.00001 -0.00018 -0.00002 -0.00021 1.84225 A7 1.94410 0.00000 0.00002 0.00000 0.00002 1.94412 A8 1.94397 0.00000 0.00002 0.00001 0.00003 1.94399 A9 1.89702 -0.00001 -0.00006 0.00004 -0.00001 1.89701 A10 1.89901 -0.00000 0.00003 0.00000 0.00003 1.89904 A11 1.88918 -0.00000 -0.00001 -0.00003 -0.00004 1.88914 A12 1.88899 -0.00000 -0.00001 -0.00003 -0.00003 1.88896 A13 1.94407 0.00000 0.00002 -0.00000 0.00002 1.94409 A14 1.89711 -0.00001 -0.00006 0.00005 -0.00001 1.89710 A15 1.94386 0.00000 0.00002 0.00000 0.00002 1.94388 A16 1.88914 -0.00000 -0.00001 -0.00003 -0.00003 1.88911 A17 1.89903 -0.00000 0.00003 0.00000 0.00003 1.89906 A18 1.88905 -0.00000 -0.00001 -0.00002 -0.00003 1.88902 A19 1.94409 0.00000 0.00002 0.00000 0.00003 1.94411 A20 1.94390 0.00000 0.00002 0.00000 0.00002 1.94392 A21 1.89725 -0.00001 -0.00006 0.00004 -0.00002 1.89723 A22 1.89906 -0.00000 0.00003 0.00000 0.00003 1.89909 A23 1.88906 -0.00000 -0.00001 -0.00003 -0.00003 1.88902 A24 1.88892 -0.00000 -0.00001 -0.00002 -0.00003 1.88889 D1 -3.06882 0.00001 0.00022 0.00007 0.00029 -3.06853 D2 -0.94516 0.00001 0.00028 0.00008 0.00036 -0.94480 D3 1.13445 0.00001 0.00025 0.00008 0.00033 1.13478 D4 0.94275 -0.00001 -0.00028 -0.00001 -0.00028 0.94246 D5 3.06640 -0.00001 -0.00022 0.00001 -0.00021 3.06619 D6 -1.13717 -0.00001 -0.00025 0.00001 -0.00024 -1.13742 D7 -1.06316 -0.00000 -0.00003 0.00003 -0.00000 -1.06316 D8 1.06050 0.00000 0.00003 0.00004 0.00007 1.06057 D9 3.14011 0.00000 -0.00000 0.00004 0.00004 3.14015 D10 3.06765 -0.00001 -0.00021 -0.00008 -0.00029 3.06735 D11 -1.13562 -0.00001 -0.00025 -0.00008 -0.00033 -1.13595 D12 0.94405 -0.00001 -0.00028 -0.00008 -0.00036 0.94369 D13 -0.94402 0.00001 0.00028 0.00000 0.00028 -0.94374 D14 1.13589 0.00001 0.00025 -0.00000 0.00025 1.13614 D15 -3.06762 0.00001 0.00022 0.00000 0.00022 -3.06740 D16 1.06188 0.00000 0.00003 -0.00004 -0.00000 1.06187 D17 -3.14139 -0.00000 0.00000 -0.00004 -0.00004 -3.14143 D18 -1.06172 -0.00000 -0.00003 -0.00004 -0.00007 -1.06179 D19 -3.06932 0.00001 0.00021 0.00004 0.00025 -3.06907 D20 -0.94565 0.00001 0.00028 0.00004 0.00032 -0.94533 D21 1.13396 0.00001 0.00024 0.00004 0.00029 1.13425 D22 0.94246 -0.00001 -0.00028 -0.00005 -0.00033 0.94213 D23 3.06613 -0.00001 -0.00022 -0.00004 -0.00026 3.06587 D24 -1.13744 -0.00001 -0.00025 -0.00004 -0.00029 -1.13773 D25 -1.06337 -0.00000 -0.00003 -0.00000 -0.00004 -1.06341 D26 1.06030 0.00000 0.00003 0.00001 0.00003 1.06033 D27 3.13991 0.00000 -0.00000 0.00000 -0.00000 3.13991 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000538 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-3.420945D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5212 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5212 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5212 -DE/DX = 0.0 ! ! R4 R(1,14) 1.972 -DE/DX = -0.0169 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0984 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0984 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0984 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.0673 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.0799 -DE/DX = 0.0 ! ! A3 A(2,1,14) 105.5689 -DE/DX = 0.0 ! ! A4 A(6,1,10) 113.0918 -DE/DX = 0.0 ! ! A5 A(6,1,14) 105.5584 -DE/DX = 0.0 ! ! A6 A(10,1,14) 105.5647 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3887 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3811 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.6914 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.8052 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.242 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2314 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.3873 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.6966 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.3749 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.24 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.8066 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2346 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.3879 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.3773 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.7042 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.8082 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.235 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.2269 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.8304 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -54.1537 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 64.9991 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 54.0153 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 175.692 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -65.1552 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.9145 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.7622 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.915 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 175.7633 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -65.0663 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 54.0901 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -54.0885 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 65.0819 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -175.7617 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.8411 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9885 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -60.8321 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -175.8591 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -54.1818 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 64.9713 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 53.9989 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 175.6763 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -65.1706 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.9268 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.7505 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9036 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016880 -0.030330 0.010282 2 6 0 -0.003328 -0.005719 1.531253 3 1 0 1.018212 -0.000879 1.920895 4 1 0 -0.533193 0.867835 1.920533 5 1 0 -0.508586 -0.907649 1.902406 6 6 0 -1.417703 0.064375 -0.575146 7 1 0 -1.390748 0.119701 -1.666733 8 1 0 -1.979895 -0.835224 -0.290320 9 1 0 -1.951943 0.937529 -0.191035 10 6 0 0.798689 -1.173229 -0.575180 11 1 0 0.830295 -1.122187 -1.666878 12 1 0 1.822770 -1.169073 -0.192284 13 1 0 0.328815 -2.123906 -0.289047 14 17 0 0.917335 1.643048 -0.561598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521230 0.000000 3 H 2.173183 1.093338 0.000000 4 H 2.173094 1.093340 1.778066 0.000000 5 H 2.142800 1.098415 1.775861 1.775747 0.000000 6 C 1.521184 2.538165 3.488289 2.767005 2.812399 7 H 2.173110 3.488234 4.323044 3.763454 3.817383 8 H 2.142812 2.813009 3.817623 3.143442 2.641598 9 H 2.172959 2.766422 3.763333 2.544883 3.141728 10 C 1.521228 2.538379 2.766403 3.488328 2.813882 11 H 2.173183 3.488477 3.763610 4.323055 3.818169 12 H 2.173034 2.767419 2.545097 3.763450 3.145042 13 H 2.142933 2.812566 3.141076 3.817829 2.642534 14 Cl 2.000000 2.818879 2.979168 2.977576 3.822384 6 7 8 9 10 6 C 0.000000 7 H 1.093321 0.000000 8 H 1.098391 1.775806 0.000000 9 H 1.093321 1.778051 1.775751 0.000000 10 C 2.538515 2.767091 2.813524 3.488387 0.000000 11 H 2.766460 2.544664 3.142360 3.763162 1.093348 12 H 3.488358 3.763195 3.818550 4.322757 1.093329 13 H 2.814383 3.144628 2.644020 3.818880 1.098380 14 Cl 2.818651 2.978114 3.822220 2.977890 2.818808 11 12 13 14 11 H 0.000000 12 H 1.778098 0.000000 13 H 1.775765 1.775661 0.000000 14 Cl 2.979219 2.977285 3.822379 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4761451 2.7849066 2.7846340 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 235.0867709053 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.016880 -0.030330 0.010282 2 C 2 1.9255 1.100 -0.003328 -0.005719 1.531253 3 H 3 1.4430 1.100 1.018212 -0.000879 1.920895 4 H 4 1.4430 1.100 -0.533193 0.867835 1.920533 5 H 5 1.4430 1.100 -0.508586 -0.907649 1.902406 6 C 6 1.9255 1.100 -1.417703 0.064375 -0.575146 7 H 7 1.4430 1.100 -1.390748 0.119701 -1.666733 8 H 8 1.4430 1.100 -1.979895 -0.835224 -0.290320 9 H 9 1.4430 1.100 -1.951943 0.937529 -0.191035 10 C 10 1.9255 1.100 0.798689 -1.173229 -0.575180 11 H 11 1.4430 1.100 0.830295 -1.122187 -1.666878 12 H 12 1.4430 1.100 1.822770 -1.169073 -0.192284 13 H 13 1.4430 1.100 0.328815 -2.123906 -0.289047 14 Cl 14 1.9735 1.100 0.917335 1.643048 -0.561598 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.02D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006532 0.011701 -0.004000 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3709632. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 849 213. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 467. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 861 627. Error on total polarization charges = 0.00557 SCF Done: E(RB3LYP) = -618.058220358 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007883424 0.014121028 -0.004823495 2 6 0.000730854 0.001306130 -0.000603681 3 1 -0.000035451 -0.000021404 0.000035618 4 1 -0.000006364 -0.000045444 0.000035877 5 1 -0.000043122 -0.000070917 -0.000253529 6 6 0.000873178 0.001296456 -0.000387640 7 1 -0.000047239 -0.000028445 0.000016824 8 1 0.000217993 -0.000083337 0.000125827 9 1 -0.000037063 -0.000044243 -0.000013528 10 6 0.000649940 0.001427874 -0.000387857 11 1 0.000005743 -0.000052500 0.000017936 12 1 -0.000016044 -0.000052899 -0.000010594 13 1 -0.000180826 0.000141769 0.000129223 14 17 -0.009995025 -0.017894069 0.006119019 ------------------------------------------------------------------- Cartesian Forces: Max 0.017894069 RMS 0.004226894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021390199 RMS 0.002688055 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 5 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.03784 0.05037 Eigenvalues --- 0.05480 0.05480 0.05813 0.05814 0.05814 Eigenvalues --- 0.07239 0.07243 0.15837 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17506 0.19086 0.19092 0.28674 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36161 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.22473400D-05 EMin= 4.17231332D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00420280 RMS(Int)= 0.00002391 Iteration 2 RMS(Cart)= 0.00003364 RMS(Int)= 0.00001678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001678 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87471 -0.00076 0.00000 -0.00327 -0.00327 2.87144 R2 2.87462 -0.00076 0.00000 -0.00327 -0.00327 2.87135 R3 2.87470 -0.00076 0.00000 -0.00327 -0.00327 2.87143 R4 3.77945 -0.02139 0.00000 0.00000 0.00000 3.77945 R5 2.06611 -0.00002 0.00000 -0.00028 -0.00028 2.06583 R6 2.06611 -0.00002 0.00000 -0.00028 -0.00028 2.06584 R7 2.07570 -0.00001 0.00000 0.00053 0.00053 2.07623 R8 2.06608 -0.00002 0.00000 -0.00028 -0.00028 2.06580 R9 2.07566 -0.00001 0.00000 0.00051 0.00051 2.07617 R10 2.06608 -0.00002 0.00000 -0.00028 -0.00028 2.06580 R11 2.06613 -0.00002 0.00000 -0.00027 -0.00027 2.06585 R12 2.06609 -0.00002 0.00000 -0.00028 -0.00028 2.06581 R13 2.07564 -0.00001 0.00000 0.00052 0.00052 2.07615 A1 1.97358 0.00021 0.00000 0.00533 0.00526 1.97884 A2 1.97379 0.00021 0.00000 0.00533 0.00526 1.97905 A3 1.84231 -0.00025 0.00000 -0.00634 -0.00632 1.83600 A4 1.97400 0.00021 0.00000 0.00534 0.00527 1.97927 A5 1.84213 -0.00025 0.00000 -0.00634 -0.00632 1.83581 A6 1.84225 -0.00024 0.00000 -0.00631 -0.00629 1.83596 A7 1.94412 0.00012 0.00000 0.00070 0.00070 1.94482 A8 1.94399 0.00013 0.00000 0.00069 0.00069 1.94469 A9 1.89701 -0.00043 0.00000 -0.00191 -0.00191 1.89510 A10 1.89904 -0.00005 0.00000 0.00091 0.00091 1.89995 A11 1.88914 0.00012 0.00000 -0.00021 -0.00021 1.88894 A12 1.88896 0.00011 0.00000 -0.00024 -0.00024 1.88873 A13 1.94409 0.00013 0.00000 0.00070 0.00070 1.94479 A14 1.89710 -0.00043 0.00000 -0.00191 -0.00191 1.89520 A15 1.94388 0.00013 0.00000 0.00069 0.00069 1.94457 A16 1.88911 0.00011 0.00000 -0.00024 -0.00024 1.88887 A17 1.89906 -0.00004 0.00000 0.00092 0.00092 1.89998 A18 1.88902 0.00011 0.00000 -0.00023 -0.00023 1.88880 A19 1.94411 0.00013 0.00000 0.00071 0.00071 1.94482 A20 1.94392 0.00013 0.00000 0.00071 0.00071 1.94463 A21 1.89723 -0.00043 0.00000 -0.00193 -0.00193 1.89530 A22 1.89909 -0.00005 0.00000 0.00092 0.00092 1.90001 A23 1.88902 0.00011 0.00000 -0.00022 -0.00022 1.88880 A24 1.88889 0.00011 0.00000 -0.00024 -0.00024 1.88864 D1 -3.06853 0.00028 0.00000 0.00763 0.00764 -3.06089 D2 -0.94480 0.00040 0.00000 0.00978 0.00979 -0.93501 D3 1.13478 0.00034 0.00000 0.00869 0.00870 1.14348 D4 0.94246 -0.00040 0.00000 -0.00975 -0.00976 0.93270 D5 3.06619 -0.00028 0.00000 -0.00761 -0.00762 3.05857 D6 -1.13742 -0.00034 0.00000 -0.00870 -0.00871 -1.14612 D7 -1.06316 -0.00006 0.00000 -0.00108 -0.00108 -1.06424 D8 1.06057 0.00006 0.00000 0.00107 0.00107 1.06164 D9 3.14015 -0.00000 0.00000 -0.00002 -0.00002 3.14013 D10 3.06735 -0.00028 0.00000 -0.00757 -0.00758 3.05977 D11 -1.13595 -0.00034 0.00000 -0.00866 -0.00866 -1.14462 D12 0.94369 -0.00040 0.00000 -0.00973 -0.00974 0.93395 D13 -0.94374 0.00040 0.00000 0.00981 0.00982 -0.93392 D14 1.13614 0.00034 0.00000 0.00873 0.00874 1.14488 D15 -3.06740 0.00028 0.00000 0.00766 0.00767 -3.05974 D16 1.06187 0.00006 0.00000 0.00114 0.00114 1.06301 D17 -3.14143 0.00000 0.00000 0.00005 0.00005 -3.14138 D18 -1.06179 -0.00006 0.00000 -0.00102 -0.00102 -1.06281 D19 -3.06907 0.00028 0.00000 0.00759 0.00760 -3.06147 D20 -0.94533 0.00040 0.00000 0.00977 0.00978 -0.93555 D21 1.13425 0.00034 0.00000 0.00867 0.00868 1.14293 D22 0.94213 -0.00040 0.00000 -0.00980 -0.00981 0.93232 D23 3.06587 -0.00028 0.00000 -0.00762 -0.00763 3.05825 D24 -1.13773 -0.00034 0.00000 -0.00872 -0.00873 -1.14646 D25 -1.06341 -0.00006 0.00000 -0.00110 -0.00110 -1.06451 D26 1.06033 0.00006 0.00000 0.00108 0.00108 1.06141 D27 3.13991 -0.00000 0.00000 -0.00002 -0.00002 3.13989 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.014490 0.001800 NO RMS Displacement 0.004195 0.001200 NO Predicted change in Energy=-3.618336D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021156 -0.037998 0.012899 2 6 0 -0.002950 -0.005056 1.531931 3 1 0 1.019376 0.000856 1.919081 4 1 0 -0.532337 0.869714 1.918708 5 1 0 -0.507541 -0.905780 1.907713 6 6 0 -1.418167 0.065095 -0.575720 7 1 0 -1.388578 0.121348 -1.667044 8 1 0 -1.984370 -0.833042 -0.293191 9 1 0 -1.949853 0.939390 -0.191080 10 6 0 0.799550 -1.173249 -0.575761 11 1 0 0.830584 -1.119479 -1.667199 12 1 0 1.823253 -1.166350 -0.192315 13 1 0 0.332999 -2.126561 -0.291920 14 17 0 0.913030 1.635405 -0.558956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519498 0.000000 3 H 2.172037 1.093192 0.000000 4 H 2.171947 1.093193 1.778406 0.000000 5 H 2.140078 1.098693 1.775836 1.775701 0.000000 6 C 1.519454 2.539676 3.488521 2.766637 2.817673 7 H 2.171968 3.488465 4.321234 3.761758 3.822318 8 H 2.140092 2.818271 3.822567 3.146469 2.651470 9 H 2.171812 2.766077 3.761642 2.542717 3.144813 10 C 1.519498 2.539891 2.766059 3.488552 2.819161 11 H 2.172048 3.488718 3.761941 4.321247 3.823120 12 H 2.171897 2.767064 2.542948 3.761753 3.148113 13 H 2.140196 2.817815 3.144129 3.822741 2.652396 14 Cl 2.000000 2.811039 2.970476 2.968870 3.815770 6 7 8 9 10 6 C 0.000000 7 H 1.093174 0.000000 8 H 1.098662 1.775753 0.000000 9 H 1.093174 1.778396 1.775706 0.000000 10 C 2.540032 2.766728 2.818829 3.488615 0.000000 11 H 2.766121 2.542505 3.145459 3.761475 1.093203 12 H 3.488590 3.761496 3.823514 4.320934 1.093182 13 H 2.819660 3.147680 2.653939 3.823825 1.098654 14 Cl 2.810807 2.969450 3.815597 2.969153 2.810995 11 12 13 14 11 H 0.000000 12 H 1.778446 0.000000 13 H 1.775725 1.775608 0.000000 14 Cl 2.970586 2.968630 3.815774 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4714191 2.7973895 2.7971095 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 235.3363710775 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.021156 -0.037998 0.012899 2 C 2 1.9255 1.100 -0.002950 -0.005056 1.531931 3 H 3 1.4430 1.100 1.019376 0.000856 1.919081 4 H 4 1.4430 1.100 -0.532337 0.869714 1.918708 5 H 5 1.4430 1.100 -0.507541 -0.905780 1.907713 6 C 6 1.9255 1.100 -1.418167 0.065095 -0.575720 7 H 7 1.4430 1.100 -1.388578 0.121348 -1.667044 8 H 8 1.4430 1.100 -1.984370 -0.833042 -0.293191 9 H 9 1.4430 1.100 -1.949853 0.939390 -0.191080 10 C 10 1.9255 1.100 0.799550 -1.173249 -0.575761 11 H 11 1.4430 1.100 0.830584 -1.119479 -1.667199 12 H 12 1.4430 1.100 1.823253 -1.166350 -0.192315 13 H 13 1.4430 1.100 0.332999 -2.126561 -0.291920 14 Cl 14 1.9735 1.100 0.913030 1.635405 -0.558956 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.02D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.003260 -0.005818 0.001997 Rot= 1.000000 -0.000004 0.000000 -0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3669708. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 711 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 1.08D-15 for 667 279. Error on total polarization charges = 0.00558 SCF Done: E(RB3LYP) = -618.058257375 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009307956 0.016673591 -0.005696938 2 6 0.000018879 0.000036810 0.000005795 3 1 -0.000001339 -0.000001319 0.000001867 4 1 -0.000005611 -0.000001514 0.000000687 5 1 0.000000481 0.000001568 -0.000006500 6 6 0.000003621 0.000036391 -0.000020959 7 1 0.000000909 -0.000003206 -0.000002282 8 1 0.000007502 -0.000001197 -0.000000868 9 1 -0.000002487 -0.000002401 0.000000096 10 6 0.000031455 0.000023578 -0.000018982 11 1 0.000000945 -0.000000597 0.000000162 12 1 0.000001797 0.000000435 0.000003698 13 1 -0.000000858 0.000006420 0.000002004 14 17 -0.009363250 -0.016768557 0.005732220 ------------------------------------------------------------------- Cartesian Forces: Max 0.016768557 RMS 0.004361140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020042787 RMS 0.002505357 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 5 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.70D-05 DEPred=-3.62D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 5.0454D-01 1.2138D-01 Trust test= 1.02D+00 RLast= 4.05D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.03671 0.05022 Eigenvalues --- 0.05471 0.05471 0.05824 0.05825 0.05825 Eigenvalues --- 0.07292 0.07296 0.15830 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17481 0.19238 0.19244 0.28724 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36160 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17230485D-03 Quartic linear search produced a step of 0.02826. Iteration 1 RMS(Cart)= 0.00015655 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87144 0.00000 -0.00009 0.00008 -0.00001 2.87142 R2 2.87135 0.00000 -0.00009 0.00008 -0.00001 2.87134 R3 2.87143 0.00000 -0.00009 0.00008 -0.00001 2.87142 R4 3.77945 -0.02004 0.00000 0.00000 0.00000 3.77945 R5 2.06583 0.00000 -0.00001 0.00000 -0.00000 2.06583 R6 2.06584 0.00000 -0.00001 0.00000 -0.00000 2.06583 R7 2.07623 -0.00000 0.00001 -0.00001 0.00000 2.07623 R8 2.06580 0.00000 -0.00001 0.00000 -0.00000 2.06579 R9 2.07617 -0.00000 0.00001 -0.00001 0.00001 2.07618 R10 2.06580 0.00000 -0.00001 0.00000 -0.00000 2.06579 R11 2.06585 0.00000 -0.00001 0.00000 -0.00000 2.06585 R12 2.06581 0.00000 -0.00001 0.00000 -0.00000 2.06581 R13 2.07615 -0.00000 0.00001 -0.00001 0.00001 2.07616 A1 1.97884 0.00001 0.00015 0.00003 0.00018 1.97902 A2 1.97905 0.00001 0.00015 0.00002 0.00017 1.97922 A3 1.83600 -0.00001 -0.00018 -0.00003 -0.00021 1.83579 A4 1.97927 0.00000 0.00015 0.00001 0.00016 1.97943 A5 1.83581 -0.00001 -0.00018 -0.00003 -0.00020 1.83560 A6 1.83596 -0.00001 -0.00018 -0.00002 -0.00020 1.83576 A7 1.94482 0.00000 0.00002 -0.00001 0.00001 1.94482 A8 1.94469 0.00000 0.00002 -0.00001 0.00001 1.94470 A9 1.89510 -0.00001 -0.00005 0.00003 -0.00003 1.89507 A10 1.89995 0.00000 0.00003 0.00001 0.00004 1.89999 A11 1.88894 0.00000 -0.00001 -0.00001 -0.00002 1.88892 A12 1.88873 0.00000 -0.00001 -0.00001 -0.00002 1.88871 A13 1.94479 0.00000 0.00002 -0.00001 0.00001 1.94480 A14 1.89520 -0.00001 -0.00005 0.00002 -0.00003 1.89517 A15 1.94457 0.00000 0.00002 -0.00001 0.00001 1.94459 A16 1.88887 0.00000 -0.00001 -0.00001 -0.00002 1.88885 A17 1.89998 0.00000 0.00003 0.00001 0.00004 1.90002 A18 1.88880 0.00000 -0.00001 -0.00000 -0.00001 1.88879 A19 1.94482 0.00000 0.00002 -0.00001 0.00001 1.94483 A20 1.94463 0.00000 0.00002 -0.00001 0.00001 1.94464 A21 1.89530 -0.00001 -0.00005 0.00002 -0.00004 1.89526 A22 1.90001 0.00000 0.00003 0.00001 0.00004 1.90005 A23 1.88880 0.00000 -0.00001 -0.00001 -0.00002 1.88878 A24 1.88864 0.00000 -0.00001 -0.00000 -0.00001 1.88863 D1 -3.06089 0.00001 0.00022 0.00007 0.00029 -3.06060 D2 -0.93501 0.00001 0.00028 0.00007 0.00035 -0.93466 D3 1.14348 0.00001 0.00025 0.00007 0.00032 1.14380 D4 0.93270 -0.00001 -0.00028 0.00001 -0.00027 0.93243 D5 3.05857 -0.00001 -0.00022 0.00001 -0.00020 3.05837 D6 -1.14612 -0.00001 -0.00025 0.00001 -0.00023 -1.14636 D7 -1.06424 -0.00000 -0.00003 0.00004 0.00001 -1.06423 D8 1.06164 0.00000 0.00003 0.00004 0.00007 1.06171 D9 3.14013 0.00000 -0.00000 0.00004 0.00004 3.14017 D10 3.05977 -0.00001 -0.00021 -0.00008 -0.00030 3.05948 D11 -1.14462 -0.00001 -0.00024 -0.00009 -0.00034 -1.14495 D12 0.93395 -0.00001 -0.00028 -0.00009 -0.00036 0.93359 D13 -0.93392 0.00001 0.00028 -0.00002 0.00026 -0.93366 D14 1.14488 0.00001 0.00025 -0.00002 0.00022 1.14510 D15 -3.05974 0.00001 0.00022 -0.00002 0.00020 -3.05954 D16 1.06301 0.00000 0.00003 -0.00005 -0.00002 1.06299 D17 -3.14138 -0.00000 0.00000 -0.00006 -0.00006 -3.14144 D18 -1.06281 -0.00000 -0.00003 -0.00005 -0.00008 -1.06289 D19 -3.06147 0.00001 0.00021 0.00004 0.00026 -3.06122 D20 -0.93555 0.00001 0.00028 0.00005 0.00032 -0.93523 D21 1.14293 0.00001 0.00025 0.00005 0.00029 1.14322 D22 0.93232 -0.00001 -0.00028 -0.00003 -0.00031 0.93202 D23 3.05825 -0.00001 -0.00022 -0.00002 -0.00024 3.05801 D24 -1.14646 -0.00001 -0.00025 -0.00002 -0.00027 -1.14673 D25 -1.06451 -0.00000 -0.00003 0.00001 -0.00002 -1.06454 D26 1.06141 0.00000 0.00003 0.00001 0.00004 1.06145 D27 3.13989 0.00000 -0.00000 0.00001 0.00001 3.13990 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000487 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-3.129930D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5195 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5195 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0 -DE/DX = -0.02 ! ! R5 R(2,3) 1.0932 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0932 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0987 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0932 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0987 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0932 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0932 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0932 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3792 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.3915 -DE/DX = 0.0 ! ! A3 A(2,1,14) 105.195 -DE/DX = 0.0 ! ! A4 A(6,1,10) 113.4037 -DE/DX = 0.0 ! ! A5 A(6,1,14) 105.1839 -DE/DX = 0.0 ! ! A6 A(10,1,14) 105.1925 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4297 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.4224 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.581 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.8589 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.228 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.216 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.4285 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.5868 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.4159 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.2243 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.8608 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.22 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.43 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.4191 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.5924 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.8627 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.2202 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.2113 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.3758 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -53.5721 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 65.5164 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 53.4397 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 175.2434 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -65.6681 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.9763 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.8275 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.916 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 175.3122 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -65.5817 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 53.5116 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -53.5094 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 65.5967 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -175.31 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.906 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9879 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -60.8946 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -175.4094 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -53.6031 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 65.485 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 53.4182 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 175.2246 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -65.6874 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.992 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.8143 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022224 -0.039911 0.013555 2 6 0 -0.003862 -0.006694 1.532573 3 1 0 1.018499 -0.000709 1.919624 4 1 0 -0.533265 0.868104 1.919260 5 1 0 -0.508385 -0.907380 1.908543 6 6 0 -1.419155 0.063454 -0.575192 7 1 0 -1.389458 0.119785 -1.666507 8 1 0 -1.985493 -0.834645 -0.292800 9 1 0 -1.950768 0.937767 -0.190498 10 6 0 0.798660 -1.174961 -0.575223 11 1 0 0.829675 -1.121094 -1.666654 12 1 0 1.822350 -1.167978 -0.191749 13 1 0 0.332221 -2.128361 -0.291476 14 17 0 0.925045 1.656915 -0.566312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519492 0.000000 3 H 2.172036 1.093190 0.000000 4 H 2.171949 1.093191 1.778428 0.000000 5 H 2.140055 1.098695 1.775823 1.775691 0.000000 6 C 1.519448 2.539812 3.488607 2.766686 2.817971 7 H 2.171967 3.488551 4.321240 3.761752 3.822609 8 H 2.140065 2.818573 3.822857 3.146670 2.651990 9 H 2.171813 2.766121 3.761635 2.542686 3.144998 10 C 1.519490 2.540018 2.766127 3.488637 2.819408 11 H 2.172048 3.488800 3.761955 4.321261 3.823364 12 H 2.171898 2.767114 2.542949 3.761770 3.148248 13 H 2.140164 2.818080 3.144335 3.822986 2.652828 14 Cl 2.028000 2.834746 2.989369 2.987802 3.841255 6 7 8 9 10 6 C 0.000000 7 H 1.093172 0.000000 8 H 1.098665 1.775743 0.000000 9 H 1.093172 1.778416 1.775701 0.000000 10 C 2.540153 2.766791 2.819058 3.488695 0.000000 11 H 2.766167 2.542505 3.145584 3.761490 1.093200 12 H 3.488669 3.761510 3.823741 4.320948 1.093180 13 H 2.819905 3.147864 2.654336 3.824052 1.098658 14 Cl 2.834514 2.988332 3.841082 2.988096 2.834710 11 12 13 14 11 H 0.000000 12 H 1.778468 0.000000 13 H 1.775715 1.775603 0.000000 14 Cl 2.989512 2.987554 3.841262 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4710105 2.7542690 2.7540095 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 234.3179260021 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.022224 -0.039911 0.013555 2 C 2 1.9255 1.100 -0.003862 -0.006694 1.532573 3 H 3 1.4430 1.100 1.018499 -0.000709 1.919624 4 H 4 1.4430 1.100 -0.533265 0.868104 1.919260 5 H 5 1.4430 1.100 -0.508385 -0.907380 1.908543 6 C 6 1.9255 1.100 -1.419155 0.063454 -0.575192 7 H 7 1.4430 1.100 -1.389458 0.119785 -1.666507 8 H 8 1.4430 1.100 -1.985493 -0.834645 -0.292800 9 H 9 1.4430 1.100 -1.950768 0.937767 -0.190498 10 C 10 1.9255 1.100 0.798660 -1.174961 -0.575223 11 H 11 1.4430 1.100 0.829675 -1.121094 -1.666654 12 H 12 1.4430 1.100 1.822350 -1.167978 -0.191749 13 H 13 1.4430 1.100 0.332221 -2.128361 -0.291476 14 Cl 14 1.9735 1.100 0.925045 1.656915 -0.566312 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.06D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006535 0.011704 -0.004000 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3716307. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1097 1040. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1097 1077. Error on total polarization charges = 0.00560 SCF Done: E(RB3LYP) = -618.057091807 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009127618 0.016349121 -0.005585214 2 6 0.000715079 0.001277302 -0.000598377 3 1 -0.000033049 -0.000020189 0.000033212 4 1 -0.000006607 -0.000042641 0.000033142 5 1 -0.000043333 -0.000072424 -0.000246387 6 6 0.000860216 0.001265855 -0.000374877 7 1 -0.000045227 -0.000029028 0.000015423 8 1 0.000211478 -0.000085363 0.000124277 9 1 -0.000035759 -0.000042827 -0.000011404 10 6 0.000631885 0.001402827 -0.000376979 11 1 0.000005142 -0.000047680 0.000015935 12 1 -0.000015254 -0.000049658 -0.000009459 13 1 -0.000177664 0.000135591 0.000127368 14 17 -0.011194525 -0.020040886 0.006853339 ------------------------------------------------------------------- Cartesian Forces: Max 0.020040886 RMS 0.004789464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023956684 RMS 0.003006724 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 6 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.03670 0.05022 Eigenvalues --- 0.05471 0.05471 0.05825 0.05825 0.05826 Eigenvalues --- 0.07294 0.07297 0.15830 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17482 0.19243 0.19248 0.28724 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36160 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.03525281D-05 EMin= 4.17230445D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00419679 RMS(Int)= 0.00002368 Iteration 2 RMS(Cart)= 0.00003324 RMS(Int)= 0.00001664 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001664 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87142 -0.00075 0.00000 -0.00320 -0.00320 2.86823 R2 2.87134 -0.00074 0.00000 -0.00319 -0.00319 2.86815 R3 2.87142 -0.00074 0.00000 -0.00320 -0.00320 2.86823 R4 3.83236 -0.02396 0.00000 0.00000 0.00000 3.83236 R5 2.06583 -0.00002 0.00000 -0.00027 -0.00027 2.06556 R6 2.06583 -0.00002 0.00000 -0.00027 -0.00027 2.06556 R7 2.07623 -0.00001 0.00000 0.00053 0.00053 2.07676 R8 2.06579 -0.00002 0.00000 -0.00027 -0.00027 2.06552 R9 2.07618 -0.00001 0.00000 0.00051 0.00051 2.07669 R10 2.06579 -0.00002 0.00000 -0.00027 -0.00027 2.06552 R11 2.06585 -0.00002 0.00000 -0.00027 -0.00027 2.06558 R12 2.06581 -0.00002 0.00000 -0.00027 -0.00027 2.06554 R13 2.07616 -0.00001 0.00000 0.00052 0.00052 2.07668 A1 1.97902 0.00020 0.00000 0.00521 0.00514 1.98416 A2 1.97922 0.00020 0.00000 0.00522 0.00515 1.98437 A3 1.83579 -0.00024 0.00000 -0.00633 -0.00631 1.82948 A4 1.97943 0.00019 0.00000 0.00521 0.00514 1.98456 A5 1.83560 -0.00024 0.00000 -0.00632 -0.00629 1.82931 A6 1.83576 -0.00024 0.00000 -0.00629 -0.00626 1.82950 A7 1.94482 0.00012 0.00000 0.00066 0.00066 1.94549 A8 1.94470 0.00012 0.00000 0.00066 0.00065 1.94536 A9 1.89507 -0.00042 0.00000 -0.00186 -0.00186 1.89321 A10 1.89999 -0.00004 0.00000 0.00091 0.00091 1.90090 A11 1.88892 0.00012 0.00000 -0.00020 -0.00020 1.88871 A12 1.88871 0.00011 0.00000 -0.00023 -0.00023 1.88848 A13 1.94480 0.00012 0.00000 0.00067 0.00067 1.94547 A14 1.89517 -0.00042 0.00000 -0.00186 -0.00186 1.89331 A15 1.94459 0.00012 0.00000 0.00066 0.00066 1.94525 A16 1.88885 0.00011 0.00000 -0.00024 -0.00024 1.88861 A17 1.90002 -0.00004 0.00000 0.00093 0.00093 1.90094 A18 1.88879 0.00011 0.00000 -0.00022 -0.00022 1.88857 A19 1.94483 0.00012 0.00000 0.00067 0.00067 1.94550 A20 1.94464 0.00012 0.00000 0.00068 0.00068 1.94532 A21 1.89526 -0.00042 0.00000 -0.00189 -0.00189 1.89337 A22 1.90005 -0.00004 0.00000 0.00093 0.00093 1.90098 A23 1.88878 0.00011 0.00000 -0.00021 -0.00021 1.88857 A24 1.88863 0.00011 0.00000 -0.00024 -0.00024 1.88840 D1 -3.06060 0.00027 0.00000 0.00769 0.00770 -3.05290 D2 -0.93466 0.00039 0.00000 0.00979 0.00980 -0.92486 D3 1.14380 0.00033 0.00000 0.00872 0.00873 1.15253 D4 0.93243 -0.00039 0.00000 -0.00981 -0.00982 0.92261 D5 3.05837 -0.00027 0.00000 -0.00770 -0.00771 3.05066 D6 -1.14636 -0.00033 0.00000 -0.00877 -0.00878 -1.15514 D7 -1.06423 -0.00006 0.00000 -0.00108 -0.00108 -1.06531 D8 1.06171 0.00006 0.00000 0.00103 0.00103 1.06274 D9 3.14017 -0.00000 0.00000 -0.00004 -0.00004 3.14012 D10 3.05948 -0.00027 0.00000 -0.00766 -0.00767 3.05181 D11 -1.14495 -0.00033 0.00000 -0.00874 -0.00875 -1.15370 D12 0.93359 -0.00039 0.00000 -0.00979 -0.00980 0.92379 D13 -0.93366 0.00039 0.00000 0.00985 0.00986 -0.92380 D14 1.14510 0.00033 0.00000 0.00877 0.00878 1.15388 D15 -3.05954 0.00027 0.00000 0.00772 0.00773 -3.05181 D16 1.06299 0.00006 0.00000 0.00112 0.00112 1.06411 D17 -3.14144 0.00000 0.00000 0.00004 0.00004 -3.14140 D18 -1.06289 -0.00006 0.00000 -0.00101 -0.00101 -1.06391 D19 -3.06122 0.00027 0.00000 0.00776 0.00777 -3.05345 D20 -0.93523 0.00039 0.00000 0.00990 0.00991 -0.92531 D21 1.14322 0.00033 0.00000 0.00882 0.00883 1.15205 D22 0.93202 -0.00039 0.00000 -0.00975 -0.00976 0.92226 D23 3.05801 -0.00027 0.00000 -0.00760 -0.00761 3.05040 D24 -1.14673 -0.00033 0.00000 -0.00868 -0.00869 -1.15542 D25 -1.06454 -0.00006 0.00000 -0.00100 -0.00100 -1.06554 D26 1.06145 0.00006 0.00000 0.00115 0.00115 1.06260 D27 3.13990 -0.00000 0.00000 0.00006 0.00006 3.13997 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.014441 0.001800 NO RMS Displacement 0.004189 0.001200 NO Predicted change in Energy=-3.523420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026485 -0.047552 0.016165 2 6 0 -0.003485 -0.006039 1.533224 3 1 0 1.019668 0.001010 1.917752 4 1 0 -0.532398 0.869995 1.917371 5 1 0 -0.507336 -0.905476 1.913866 6 6 0 -1.419600 0.064135 -0.575741 7 1 0 -1.387249 0.121393 -1.666789 8 1 0 -1.989946 -0.832488 -0.295676 9 1 0 -1.948652 0.939579 -0.190500 10 6 0 0.799486 -1.174974 -0.575787 11 1 0 0.829976 -1.118302 -1.666950 12 1 0 1.822768 -1.165288 -0.191694 13 1 0 0.336345 -2.131003 -0.294423 14 17 0 0.920748 1.649305 -0.563672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517801 0.000000 3 H 2.170905 1.093047 0.000000 4 H 2.170812 1.093047 1.778775 0.000000 5 H 2.137410 1.098974 1.775802 1.775651 0.000000 6 C 1.517760 2.541267 3.488770 2.766251 2.823209 7 H 2.170842 3.488713 4.319337 3.759970 3.827505 8 H 2.137416 2.823813 3.827761 3.149678 2.661866 9 H 2.170682 2.765698 3.759861 2.540420 3.148011 10 C 1.517799 2.541476 2.765711 3.488789 2.824674 11 H 2.170923 3.488967 3.760177 4.319345 3.828307 12 H 2.170778 2.766659 2.540666 3.759965 3.151233 13 H 2.137493 2.823340 3.147400 3.827889 2.662753 14 Cl 2.028000 2.826895 2.980625 2.979014 3.834647 6 7 8 9 10 6 C 0.000000 7 H 1.093028 0.000000 8 H 1.098938 1.775692 0.000000 9 H 1.093028 1.778772 1.775666 0.000000 10 C 2.541600 2.766345 2.824303 3.488845 0.000000 11 H 2.765770 2.540262 3.148656 3.759727 1.093058 12 H 3.488828 3.759742 3.828623 4.319036 1.093036 13 H 2.825086 3.150786 2.664164 3.828900 1.098934 14 Cl 2.826683 2.979636 3.834482 2.979333 2.826907 11 12 13 14 11 H 0.000000 12 H 1.778826 0.000000 13 H 1.775686 1.775559 0.000000 14 Cl 2.980790 2.978916 3.834676 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4664842 2.7665254 2.7662682 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 234.5653273442 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.026485 -0.047552 0.016165 2 C 2 1.9255 1.100 -0.003485 -0.006039 1.533224 3 H 3 1.4430 1.100 1.019668 0.001010 1.917752 4 H 4 1.4430 1.100 -0.532398 0.869995 1.917371 5 H 5 1.4430 1.100 -0.507336 -0.905476 1.913866 6 C 6 1.9255 1.100 -1.419600 0.064135 -0.575741 7 H 7 1.4430 1.100 -1.387249 0.121393 -1.666789 8 H 8 1.4430 1.100 -1.989946 -0.832488 -0.295676 9 H 9 1.4430 1.100 -1.948652 0.939579 -0.190500 10 C 10 1.9255 1.100 0.799486 -1.174974 -0.575787 11 H 11 1.4430 1.100 0.829976 -1.118302 -1.666950 12 H 12 1.4430 1.100 1.822768 -1.165288 -0.191694 13 H 13 1.4430 1.100 0.336345 -2.131003 -0.294423 14 Cl 14 1.9735 1.100 0.920748 1.649305 -0.563672 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.06D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.003253 -0.005802 0.001997 Rot= 1.000000 -0.000004 -0.000000 -0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3696300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-15 for 841 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 854 632. Error on total polarization charges = 0.00561 SCF Done: E(RB3LYP) = -618.057127847 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010524597 0.018853449 -0.006441643 2 6 0.000018702 0.000036632 0.000004444 3 1 -0.000000778 -0.000000293 0.000001769 4 1 -0.000005536 -0.000001697 0.000001169 5 1 0.000000936 0.000001319 -0.000005868 6 6 0.000004250 0.000034884 -0.000019607 7 1 -0.000000328 -0.000003939 -0.000001991 8 1 0.000007509 -0.000002575 -0.000000332 9 1 -0.000003680 -0.000003400 0.000000286 10 6 0.000030628 0.000024782 -0.000018478 11 1 0.000001091 -0.000000654 -0.000000155 12 1 0.000002335 0.000001109 0.000002869 13 1 -0.000000129 0.000006173 0.000001730 14 17 -0.010579597 -0.018945789 0.006475805 ------------------------------------------------------------------- Cartesian Forces: Max 0.018945789 RMS 0.004929326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022645239 RMS 0.002830662 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 6 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.60D-05 DEPred=-3.52D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 5.0454D-01 1.2177D-01 Trust test= 1.02D+00 RLast= 4.06D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.03562 0.05007 Eigenvalues --- 0.05462 0.05462 0.05836 0.05836 0.05837 Eigenvalues --- 0.07346 0.07350 0.15824 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17456 0.19397 0.19402 0.28773 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36161 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17228876D-03 Quartic linear search produced a step of 0.02799. Iteration 1 RMS(Cart)= 0.00015338 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86823 0.00000 -0.00009 0.00008 -0.00001 2.86822 R2 2.86815 0.00000 -0.00009 0.00008 -0.00001 2.86814 R3 2.86823 0.00000 -0.00009 0.00008 -0.00001 2.86821 R4 3.83236 -0.02265 0.00000 0.00000 0.00000 3.83236 R5 2.06556 0.00000 -0.00001 0.00000 -0.00000 2.06556 R6 2.06556 0.00000 -0.00001 0.00000 -0.00000 2.06556 R7 2.07676 -0.00000 0.00001 -0.00001 0.00001 2.07676 R8 2.06552 0.00000 -0.00001 0.00000 -0.00000 2.06552 R9 2.07669 -0.00000 0.00001 -0.00001 0.00001 2.07670 R10 2.06552 0.00000 -0.00001 0.00000 -0.00000 2.06552 R11 2.06558 0.00000 -0.00001 0.00000 -0.00000 2.06558 R12 2.06554 0.00000 -0.00001 0.00000 -0.00000 2.06553 R13 2.07668 -0.00000 0.00001 -0.00001 0.00001 2.07669 A1 1.98416 0.00001 0.00014 0.00003 0.00017 1.98433 A2 1.98437 0.00001 0.00014 0.00002 0.00016 1.98454 A3 1.82948 -0.00001 -0.00018 -0.00003 -0.00020 1.82928 A4 1.98456 0.00000 0.00014 0.00001 0.00015 1.98471 A5 1.82931 -0.00001 -0.00018 -0.00002 -0.00020 1.82911 A6 1.82950 -0.00001 -0.00018 -0.00002 -0.00019 1.82930 A7 1.94549 0.00000 0.00002 -0.00001 0.00001 1.94550 A8 1.94536 0.00000 0.00002 -0.00000 0.00002 1.94537 A9 1.89321 -0.00001 -0.00005 0.00003 -0.00002 1.89319 A10 1.90090 0.00000 0.00003 0.00001 0.00004 1.90094 A11 1.88871 0.00000 -0.00001 -0.00001 -0.00002 1.88869 A12 1.88848 0.00000 -0.00001 -0.00001 -0.00002 1.88846 A13 1.94547 0.00000 0.00002 -0.00001 0.00001 1.94548 A14 1.89331 -0.00001 -0.00005 0.00002 -0.00003 1.89327 A15 1.94525 0.00000 0.00002 -0.00000 0.00002 1.94526 A16 1.88861 0.00000 -0.00001 -0.00001 -0.00002 1.88859 A17 1.90094 -0.00000 0.00003 0.00001 0.00004 1.90098 A18 1.88857 0.00000 -0.00001 -0.00000 -0.00001 1.88856 A19 1.94550 0.00000 0.00002 -0.00000 0.00001 1.94552 A20 1.94532 0.00000 0.00002 -0.00000 0.00002 1.94534 A21 1.89337 -0.00001 -0.00005 0.00001 -0.00004 1.89333 A22 1.90098 -0.00000 0.00003 0.00001 0.00004 1.90102 A23 1.88857 0.00000 -0.00001 -0.00001 -0.00002 1.88855 A24 1.88840 0.00000 -0.00001 -0.00000 -0.00001 1.88839 D1 -3.05290 0.00001 0.00022 0.00007 0.00028 -3.05262 D2 -0.92486 0.00001 0.00027 0.00007 0.00035 -0.92451 D3 1.15253 0.00001 0.00024 0.00007 0.00031 1.15284 D4 0.92261 -0.00001 -0.00027 0.00001 -0.00027 0.92234 D5 3.05066 -0.00001 -0.00022 0.00001 -0.00020 3.05045 D6 -1.15514 -0.00001 -0.00025 0.00001 -0.00024 -1.15538 D7 -1.06531 -0.00000 -0.00003 0.00004 0.00000 -1.06530 D8 1.06274 0.00000 0.00003 0.00004 0.00007 1.06281 D9 3.14012 0.00000 -0.00000 0.00004 0.00004 3.14016 D10 3.05181 -0.00001 -0.00021 -0.00009 -0.00031 3.05150 D11 -1.15370 -0.00001 -0.00024 -0.00010 -0.00035 -1.15405 D12 0.92379 -0.00001 -0.00027 -0.00010 -0.00037 0.92342 D13 -0.92380 0.00001 0.00028 -0.00003 0.00025 -0.92355 D14 1.15388 0.00001 0.00025 -0.00004 0.00021 1.15409 D15 -3.05181 0.00001 0.00022 -0.00003 0.00018 -3.05163 D16 1.06411 0.00000 0.00003 -0.00006 -0.00003 1.06408 D17 -3.14140 -0.00000 0.00000 -0.00007 -0.00007 -3.14147 D18 -1.06391 -0.00000 -0.00003 -0.00006 -0.00009 -1.06400 D19 -3.05345 0.00001 0.00022 0.00005 0.00026 -3.05319 D20 -0.92531 0.00001 0.00028 0.00006 0.00033 -0.92498 D21 1.15205 0.00001 0.00025 0.00006 0.00031 1.15236 D22 0.92226 -0.00001 -0.00027 -0.00002 -0.00029 0.92197 D23 3.05040 -0.00001 -0.00021 -0.00001 -0.00022 3.05017 D24 -1.15542 -0.00001 -0.00024 -0.00001 -0.00025 -1.15568 D25 -1.06554 -0.00000 -0.00003 0.00001 -0.00002 -1.06555 D26 1.06260 0.00000 0.00003 0.00002 0.00005 1.06265 D27 3.13997 0.00000 0.00000 0.00002 0.00002 3.13999 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000483 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-2.988396D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5178 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5178 -DE/DX = 0.0 ! ! R4 R(1,14) 2.028 -DE/DX = -0.0226 ! ! R5 R(2,3) 1.093 -DE/DX = 0.0 ! ! R6 R(2,4) 1.093 -DE/DX = 0.0 ! ! R7 R(2,5) 1.099 -DE/DX = 0.0 ! ! R8 R(6,7) 1.093 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0989 -DE/DX = 0.0 ! ! R10 R(6,9) 1.093 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0931 -DE/DX = 0.0 ! ! R12 R(10,12) 1.093 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.684 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.6961 -DE/DX = 0.0 ! ! A3 A(2,1,14) 104.8217 -DE/DX = 0.0 ! ! A4 A(6,1,10) 113.7071 -DE/DX = 0.0 ! ! A5 A(6,1,14) 104.8118 -DE/DX = 0.0 ! ! A6 A(10,1,14) 104.8224 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4682 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.4607 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.4731 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.9135 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2152 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2017 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.4672 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.4784 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.4544 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.2094 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.9161 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2071 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.469 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.4587 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.4819 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.9181 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.207 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.1972 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.9185 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -52.9904 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 66.0351 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 52.8618 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 174.7898 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -66.1847 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.0376 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.8905 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9159 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 174.8557 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -66.1021 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 52.9295 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -52.9298 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 66.1124 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -174.856 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.969 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9889 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -60.9573 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -174.9498 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -53.0165 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 66.0078 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 52.8416 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 174.7749 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -66.2008 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.0508 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.8825 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027550 -0.049460 0.016820 2 6 0 -0.004396 -0.007673 1.533863 3 1 0 1.018790 -0.000553 1.918296 4 1 0 -0.533322 0.868389 1.917923 5 1 0 -0.508184 -0.907069 1.914694 6 6 0 -1.420584 0.062491 -0.575210 7 1 0 -1.388131 0.119833 -1.666248 8 1 0 -1.991055 -0.834102 -0.295289 9 1 0 -1.949575 0.937944 -0.189911 10 6 0 0.798594 -1.176685 -0.575249 11 1 0 0.829072 -1.119915 -1.666404 12 1 0 1.821861 -1.166929 -0.191124 13 1 0 0.335554 -2.132798 -0.293987 14 17 0 0.932768 1.670820 -0.571026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517795 0.000000 3 H 2.170906 1.093046 0.000000 4 H 2.170817 1.093045 1.778795 0.000000 5 H 2.137388 1.098976 1.775791 1.775639 0.000000 6 C 1.517754 2.541397 3.488852 2.766300 2.823498 7 H 2.170843 3.488795 4.319342 3.759962 3.827790 8 H 2.137388 2.824110 3.828045 3.149883 2.662377 9 H 2.170688 2.765738 3.759854 2.540388 3.148180 10 C 1.517793 2.541601 2.765780 3.488873 2.824921 11 H 2.170925 3.489049 3.760191 4.319360 3.828553 12 H 2.170783 2.766707 2.540671 3.759985 3.151366 13 H 2.137462 2.823607 3.147614 3.828134 2.663189 14 Cl 2.056000 2.850644 2.999603 2.998030 3.860138 6 7 8 9 10 6 C 0.000000 7 H 1.093026 0.000000 8 H 1.098941 1.775680 0.000000 9 H 1.093026 1.778791 1.775661 0.000000 10 C 2.541713 2.766406 2.824514 3.488922 0.000000 11 H 2.765816 2.540269 3.148772 3.759747 1.093056 12 H 3.488903 3.759761 3.828832 4.319054 1.093034 13 H 2.825314 3.150958 2.664530 3.829112 1.098938 14 Cl 2.850439 2.998607 3.859975 2.998376 2.850668 11 12 13 14 11 H 0.000000 12 H 1.778846 0.000000 13 H 1.775675 1.775554 0.000000 14 Cl 2.999802 2.997939 3.860172 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4660893 2.7239860 2.7237486 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 233.5622177414 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.027550 -0.049460 0.016820 2 C 2 1.9255 1.100 -0.004396 -0.007673 1.533863 3 H 3 1.4430 1.100 1.018790 -0.000553 1.918296 4 H 4 1.4430 1.100 -0.533322 0.868389 1.917923 5 H 5 1.4430 1.100 -0.508184 -0.907069 1.914694 6 C 6 1.9255 1.100 -1.420584 0.062491 -0.575210 7 H 7 1.4430 1.100 -1.388131 0.119833 -1.666248 8 H 8 1.4430 1.100 -1.991055 -0.834102 -0.295289 9 H 9 1.4430 1.100 -1.949575 0.937944 -0.189911 10 C 10 1.9255 1.100 0.798594 -1.176685 -0.575249 11 H 11 1.4430 1.100 0.829072 -1.119915 -1.666404 12 H 12 1.4430 1.100 1.821861 -1.166929 -0.191124 13 H 13 1.4430 1.100 0.335554 -2.132798 -0.293987 14 Cl 14 1.9735 1.100 0.932768 1.670820 -0.571026 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.10D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006539 0.011709 -0.004000 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3736368. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 675 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 754 358. Error on total polarization charges = 0.00565 SCF Done: E(RB3LYP) = -618.055837946 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010158064 0.018194289 -0.006215317 2 6 0.000698630 0.001247544 -0.000595536 3 1 -0.000030979 -0.000019839 0.000031497 4 1 -0.000007104 -0.000039688 0.000030568 5 1 -0.000043231 -0.000073745 -0.000238655 6 6 0.000849693 0.001234632 -0.000360904 7 1 -0.000043500 -0.000029591 0.000013744 8 1 0.000204568 -0.000087451 0.000122538 9 1 -0.000034803 -0.000041466 -0.000009221 10 6 0.000611318 0.001378996 -0.000364412 11 1 0.000004588 -0.000043203 0.000013769 12 1 -0.000014177 -0.000047040 -0.000008186 13 1 -0.000174049 0.000129132 0.000125211 14 17 -0.012179017 -0.021802570 0.007454906 ------------------------------------------------------------------- Cartesian Forces: Max 0.021802570 RMS 0.005254239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026062542 RMS 0.003268433 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 7 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.03561 0.05007 Eigenvalues --- 0.05462 0.05462 0.05836 0.05837 0.05837 Eigenvalues --- 0.07348 0.07352 0.15824 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17456 0.19402 0.19407 0.28773 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36161 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.83291611D-05 EMin= 4.17228844D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00418075 RMS(Int)= 0.00002338 Iteration 2 RMS(Cart)= 0.00003273 RMS(Int)= 0.00001643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001643 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86822 -0.00073 0.00000 -0.00312 -0.00312 2.86509 R2 2.86814 -0.00073 0.00000 -0.00312 -0.00312 2.86502 R3 2.86821 -0.00073 0.00000 -0.00313 -0.00313 2.86509 R4 3.88528 -0.02606 0.00000 0.00000 0.00000 3.88528 R5 2.06556 -0.00002 0.00000 -0.00026 -0.00026 2.06529 R6 2.06556 -0.00002 0.00000 -0.00026 -0.00026 2.06529 R7 2.07676 -0.00000 0.00000 0.00053 0.00053 2.07729 R8 2.06552 -0.00002 0.00000 -0.00026 -0.00026 2.06526 R9 2.07670 -0.00001 0.00000 0.00052 0.00052 2.07722 R10 2.06552 -0.00002 0.00000 -0.00027 -0.00027 2.06525 R11 2.06558 -0.00002 0.00000 -0.00026 -0.00026 2.06532 R12 2.06553 -0.00002 0.00000 -0.00027 -0.00027 2.06527 R13 2.07669 -0.00000 0.00000 0.00053 0.00053 2.07722 A1 1.98433 0.00018 0.00000 0.00508 0.00501 1.98934 A2 1.98454 0.00019 0.00000 0.00510 0.00503 1.98957 A3 1.82928 -0.00023 0.00000 -0.00631 -0.00629 1.82299 A4 1.98471 0.00018 0.00000 0.00506 0.00499 1.98970 A5 1.82911 -0.00023 0.00000 -0.00628 -0.00625 1.82286 A6 1.82930 -0.00023 0.00000 -0.00625 -0.00623 1.82308 A7 1.94550 0.00011 0.00000 0.00064 0.00064 1.94613 A8 1.94537 0.00011 0.00000 0.00062 0.00062 1.94599 A9 1.89319 -0.00041 0.00000 -0.00180 -0.00180 1.89139 A10 1.90094 -0.00004 0.00000 0.00092 0.00092 1.90185 A11 1.88869 0.00011 0.00000 -0.00021 -0.00021 1.88848 A12 1.88846 0.00011 0.00000 -0.00023 -0.00023 1.88822 A13 1.94548 0.00012 0.00000 0.00064 0.00064 1.94612 A14 1.89327 -0.00041 0.00000 -0.00182 -0.00182 1.89145 A15 1.94526 0.00011 0.00000 0.00064 0.00064 1.94590 A16 1.88859 0.00011 0.00000 -0.00025 -0.00025 1.88834 A17 1.90098 -0.00004 0.00000 0.00093 0.00093 1.90191 A18 1.88856 0.00011 0.00000 -0.00021 -0.00021 1.88835 A19 1.94552 0.00011 0.00000 0.00063 0.00063 1.94615 A20 1.94534 0.00012 0.00000 0.00066 0.00066 1.94600 A21 1.89333 -0.00041 0.00000 -0.00185 -0.00185 1.89148 A22 1.90102 -0.00004 0.00000 0.00093 0.00093 1.90195 A23 1.88855 0.00011 0.00000 -0.00021 -0.00021 1.88833 A24 1.88839 0.00011 0.00000 -0.00023 -0.00023 1.88815 D1 -3.05262 0.00027 0.00000 0.00770 0.00771 -3.04491 D2 -0.92451 0.00038 0.00000 0.00977 0.00978 -0.91473 D3 1.15284 0.00032 0.00000 0.00872 0.00873 1.16157 D4 0.92234 -0.00038 0.00000 -0.00987 -0.00988 0.91246 D5 3.05045 -0.00026 0.00000 -0.00780 -0.00781 3.04265 D6 -1.15538 -0.00032 0.00000 -0.00885 -0.00886 -1.16424 D7 -1.06530 -0.00006 0.00000 -0.00111 -0.00111 -1.06641 D8 1.06281 0.00005 0.00000 0.00097 0.00097 1.06377 D9 3.14016 -0.00000 0.00000 -0.00009 -0.00009 3.14007 D10 3.05150 -0.00027 0.00000 -0.00775 -0.00776 3.04374 D11 -1.15405 -0.00032 0.00000 -0.00883 -0.00884 -1.16288 D12 0.92342 -0.00038 0.00000 -0.00986 -0.00987 0.91355 D13 -0.92355 0.00038 0.00000 0.00984 0.00985 -0.91370 D14 1.15409 0.00032 0.00000 0.00876 0.00877 1.16286 D15 -3.05163 0.00027 0.00000 0.00773 0.00774 -3.04389 D16 1.06408 0.00006 0.00000 0.00107 0.00107 1.06515 D17 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D18 -1.06400 -0.00005 0.00000 -0.00104 -0.00104 -1.06503 D19 -3.05319 0.00027 0.00000 0.00792 0.00793 -3.04526 D20 -0.92498 0.00038 0.00000 0.01004 0.01005 -0.91493 D21 1.15236 0.00032 0.00000 0.00897 0.00898 1.16134 D22 0.92197 -0.00038 0.00000 -0.00966 -0.00967 0.91229 D23 3.05017 -0.00026 0.00000 -0.00755 -0.00756 3.04262 D24 -1.15568 -0.00032 0.00000 -0.00861 -0.00862 -1.16430 D25 -1.06555 -0.00006 0.00000 -0.00088 -0.00088 -1.06643 D26 1.06265 0.00006 0.00000 0.00124 0.00124 1.06389 D27 3.13999 -0.00000 0.00000 0.00017 0.00017 3.14016 Item Value Threshold Converged? Maximum Force 0.000732 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.014363 0.001800 NO RMS Displacement 0.004174 0.001200 NO Predicted change in Energy=-3.422071D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031784 -0.057060 0.019418 2 6 0 -0.004020 -0.007017 1.534480 3 1 0 1.019959 0.001127 1.916377 4 1 0 -0.532428 0.870304 1.915970 5 1 0 -0.507153 -0.905115 1.920019 6 6 0 -1.421002 0.063127 -0.575729 7 1 0 -1.385889 0.121416 -1.666495 8 1 0 -1.995455 -0.831995 -0.298176 9 1 0 -1.947449 0.939681 -0.189848 10 6 0 0.799381 -1.176686 -0.575795 11 1 0 0.829391 -1.117039 -1.666672 12 1 0 1.822209 -1.164293 -0.190978 13 1 0 0.339598 -2.135415 -0.297016 14 17 0 0.928481 1.663256 -0.568408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516143 0.000000 3 H 2.169793 1.092906 0.000000 4 H 2.169691 1.092905 1.779150 0.000000 5 H 2.134820 1.099256 1.775770 1.775603 0.000000 6 C 1.516104 2.542782 3.488943 2.765802 2.828670 7 H 2.169737 3.488883 4.317354 3.758096 3.832627 8 H 2.134805 2.829316 3.832891 3.152889 2.672223 9 H 2.169576 2.765224 3.758002 2.538024 3.151074 10 C 1.516139 2.542998 2.765288 3.488951 2.830172 11 H 2.169810 3.489140 3.758304 4.317338 3.833486 12 H 2.169682 2.766153 2.538258 3.758075 3.154269 13 H 2.134856 2.828874 3.150684 3.833025 2.673176 14 Cl 2.056000 2.842799 2.990852 2.989174 3.853549 6 7 8 9 10 6 C 0.000000 7 H 1.092887 0.000000 8 H 1.099216 1.775630 0.000000 9 H 1.092885 1.779156 1.775634 0.000000 10 C 2.543077 2.765882 2.829663 3.488989 0.000000 11 H 2.765360 2.537960 3.151791 3.757918 1.092918 12 H 3.488985 3.757938 3.833598 4.317063 1.092893 13 H 2.830368 3.153739 2.674206 3.833835 1.099218 14 Cl 2.842628 2.989879 3.853402 2.989622 2.842885 11 12 13 14 11 H 0.000000 12 H 1.779212 0.000000 13 H 1.775653 1.775516 0.000000 14 Cl 2.990993 2.989354 3.853613 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4617907 2.7360037 2.7357762 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 233.8072872563 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.031784 -0.057060 0.019418 2 C 2 1.9255 1.100 -0.004020 -0.007017 1.534480 3 H 3 1.4430 1.100 1.019959 0.001127 1.916377 4 H 4 1.4430 1.100 -0.532428 0.870304 1.915970 5 H 5 1.4430 1.100 -0.507153 -0.905115 1.920019 6 C 6 1.9255 1.100 -1.421002 0.063127 -0.575729 7 H 7 1.4430 1.100 -1.385889 0.121416 -1.666495 8 H 8 1.4430 1.100 -1.995455 -0.831995 -0.298176 9 H 9 1.4430 1.100 -1.947449 0.939681 -0.189848 10 C 10 1.9255 1.100 0.799381 -1.176686 -0.575795 11 H 11 1.4430 1.100 0.829391 -1.117039 -1.666672 12 H 12 1.4430 1.100 1.822209 -1.164293 -0.190978 13 H 13 1.4430 1.100 0.339598 -2.135415 -0.297016 14 Cl 14 1.9735 1.100 0.928481 1.663256 -0.568408 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.10D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.003241 -0.005773 0.001988 Rot= 1.000000 -0.000003 -0.000002 -0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3722988. Iteration 1 A*A^-1 deviation from unit magnitude is 2.33D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 9.97D-16 for 763 28. Iteration 1 A^-1*A deviation from unit magnitude is 2.33D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 876 611. Error on total polarization charges = 0.00565 SCF Done: E(RB3LYP) = -618.055872947 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011527105 0.020650087 -0.007054871 2 6 0.000018567 0.000036225 0.000002666 3 1 -0.000000181 0.000000752 0.000001583 4 1 -0.000005442 -0.000001714 0.000001296 5 1 0.000001463 0.000001044 -0.000005675 6 6 0.000004685 0.000032754 -0.000018107 7 1 -0.000001345 -0.000004795 -0.000001696 8 1 0.000007527 -0.000003787 0.000000366 9 1 -0.000004632 -0.000004321 0.000000612 10 6 0.000029591 0.000025945 -0.000017736 11 1 0.000001140 -0.000000319 -0.000000514 12 1 0.000002802 0.000002084 0.000002211 13 1 0.000000546 0.000006080 0.000001607 14 17 -0.011581827 -0.020740036 0.007088258 ------------------------------------------------------------------- Cartesian Forces: Max 0.020740036 RMS 0.005397548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024789740 RMS 0.003098724 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 7 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.50D-05 DEPred=-3.42D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 5.0454D-01 1.2196D-01 Trust test= 1.02D+00 RLast= 4.07D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.03458 0.04993 Eigenvalues --- 0.05453 0.05454 0.05847 0.05848 0.05848 Eigenvalues --- 0.07399 0.07404 0.15818 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17428 0.19558 0.19562 0.28817 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36161 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17226380D-03 Quartic linear search produced a step of 0.02778. Iteration 1 RMS(Cart)= 0.00014834 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86509 0.00000 -0.00009 0.00007 -0.00001 2.86508 R2 2.86502 0.00000 -0.00009 0.00007 -0.00001 2.86501 R3 2.86509 0.00000 -0.00009 0.00007 -0.00001 2.86507 R4 3.88528 -0.02479 0.00000 0.00000 0.00000 3.88528 R5 2.06529 0.00000 -0.00001 0.00000 -0.00000 2.06529 R6 2.06529 0.00000 -0.00001 0.00000 -0.00000 2.06529 R7 2.07729 -0.00000 0.00001 -0.00001 0.00001 2.07730 R8 2.06526 0.00000 -0.00001 0.00000 -0.00000 2.06525 R9 2.07722 -0.00000 0.00001 -0.00001 0.00001 2.07723 R10 2.06525 0.00000 -0.00001 0.00000 -0.00000 2.06525 R11 2.06532 0.00000 -0.00001 0.00000 -0.00000 2.06531 R12 2.06527 0.00000 -0.00001 0.00000 -0.00000 2.06527 R13 2.07722 -0.00000 0.00001 -0.00001 0.00001 2.07723 A1 1.98934 0.00001 0.00014 0.00002 0.00016 1.98950 A2 1.98957 0.00001 0.00014 0.00002 0.00016 1.98973 A3 1.82299 -0.00001 -0.00017 -0.00003 -0.00020 1.82279 A4 1.98970 0.00000 0.00014 0.00000 0.00014 1.98985 A5 1.82286 -0.00001 -0.00017 -0.00002 -0.00019 1.82267 A6 1.82308 -0.00001 -0.00017 -0.00002 -0.00019 1.82289 A7 1.94613 0.00000 0.00002 -0.00001 0.00001 1.94615 A8 1.94599 0.00000 0.00002 -0.00000 0.00002 1.94601 A9 1.89139 -0.00001 -0.00005 0.00002 -0.00003 1.89136 A10 1.90185 -0.00000 0.00003 0.00001 0.00003 1.90189 A11 1.88848 0.00000 -0.00001 -0.00001 -0.00002 1.88847 A12 1.88822 0.00000 -0.00001 -0.00001 -0.00002 1.88820 A13 1.94612 0.00000 0.00002 -0.00000 0.00001 1.94614 A14 1.89145 -0.00001 -0.00005 0.00002 -0.00004 1.89142 A15 1.94590 0.00000 0.00002 0.00000 0.00002 1.94592 A16 1.88834 0.00000 -0.00001 -0.00002 -0.00002 1.88832 A17 1.90191 -0.00000 0.00003 0.00001 0.00003 1.90195 A18 1.88835 0.00000 -0.00001 -0.00000 -0.00001 1.88834 A19 1.94615 0.00000 0.00002 -0.00000 0.00002 1.94617 A20 1.94600 0.00000 0.00002 0.00000 0.00002 1.94602 A21 1.89148 -0.00001 -0.00005 0.00001 -0.00004 1.89144 A22 1.90195 -0.00000 0.00003 0.00001 0.00004 1.90199 A23 1.88833 0.00000 -0.00001 -0.00002 -0.00002 1.88831 A24 1.88815 0.00000 -0.00001 -0.00000 -0.00001 1.88814 D1 -3.04491 0.00001 0.00021 0.00006 0.00027 -3.04464 D2 -0.91473 0.00001 0.00027 0.00006 0.00034 -0.91440 D3 1.16157 0.00001 0.00024 0.00006 0.00030 1.16187 D4 0.91246 -0.00001 -0.00027 0.00000 -0.00027 0.91219 D5 3.04265 -0.00001 -0.00022 0.00001 -0.00021 3.04244 D6 -1.16424 -0.00001 -0.00025 0.00001 -0.00024 -1.16448 D7 -1.06641 -0.00000 -0.00003 0.00003 -0.00000 -1.06641 D8 1.06377 0.00000 0.00003 0.00004 0.00006 1.06384 D9 3.14007 0.00000 -0.00000 0.00003 0.00003 3.14010 D10 3.04374 -0.00001 -0.00022 -0.00008 -0.00030 3.04344 D11 -1.16288 -0.00001 -0.00025 -0.00009 -0.00034 -1.16322 D12 0.91355 -0.00001 -0.00027 -0.00009 -0.00036 0.91319 D13 -0.91370 0.00001 0.00027 -0.00002 0.00025 -0.91345 D14 1.16286 0.00001 0.00024 -0.00003 0.00021 1.16307 D15 -3.04389 0.00001 0.00022 -0.00003 0.00019 -3.04370 D16 1.06515 0.00000 0.00003 -0.00005 -0.00002 1.06513 D17 -3.14147 -0.00000 -0.00000 -0.00006 -0.00006 -3.14153 D18 -1.06503 -0.00000 -0.00003 -0.00006 -0.00009 -1.06512 D19 -3.04526 0.00001 0.00022 0.00006 0.00028 -3.04498 D20 -0.91493 0.00001 0.00028 0.00007 0.00035 -0.91458 D21 1.16134 0.00001 0.00025 0.00007 0.00032 1.16166 D22 0.91229 -0.00001 -0.00027 -0.00000 -0.00027 0.91202 D23 3.04262 -0.00001 -0.00021 0.00001 -0.00020 3.04241 D24 -1.16430 -0.00001 -0.00024 0.00001 -0.00023 -1.16453 D25 -1.06643 -0.00000 -0.00002 0.00002 -0.00000 -1.06643 D26 1.06389 0.00000 0.00003 0.00004 0.00007 1.06396 D27 3.14016 0.00000 0.00000 0.00004 0.00004 3.14021 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-2.833851D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5161 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5161 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5161 -DE/DX = 0.0 ! ! R4 R(1,14) 2.056 -DE/DX = -0.0248 ! ! R5 R(2,3) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0929 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0993 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0992 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0929 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0929 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0929 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0992 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.981 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.994 -DE/DX = 0.0 ! ! A3 A(2,1,14) 104.4499 -DE/DX = 0.0 ! ! A4 A(6,1,10) 114.0017 -DE/DX = 0.0 ! ! A5 A(6,1,14) 104.4421 -DE/DX = 0.0 ! ! A6 A(10,1,14) 104.4546 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5053 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.4971 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.3686 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.9681 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2021 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1873 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.5047 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.3723 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.4918 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1939 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.9716 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1944 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.5062 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.4974 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.3739 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.9737 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.1936 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.1832 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.4608 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -52.4102 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 66.5529 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 52.2803 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 174.3308 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -66.706 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.1007 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.9498 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.913 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 174.3935 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -66.6283 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 52.3427 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -52.3512 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 66.6269 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -174.402 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.0289 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.993 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.0219 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -174.4804 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -52.4218 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 66.5399 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 52.2704 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 174.3291 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -66.7093 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.1022 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.9565 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032845 -0.058963 0.020071 2 6 0 -0.004931 -0.008650 1.535115 3 1 0 1.019080 -0.000440 1.916920 4 1 0 -0.533349 0.868701 1.916518 5 1 0 -0.508008 -0.906704 1.920837 6 6 0 -1.421983 0.061479 -0.575194 7 1 0 -1.386774 0.119844 -1.665951 8 1 0 -1.996555 -0.833614 -0.297776 9 1 0 -1.948374 0.938041 -0.189259 10 6 0 0.798487 -1.178393 -0.575257 11 1 0 0.828498 -1.118639 -1.666125 12 1 0 1.821297 -1.165944 -0.190396 13 1 0 0.338792 -2.137203 -0.296594 14 17 0 0.940504 1.684777 -0.575764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516135 0.000000 3 H 2.169794 1.092905 0.000000 4 H 2.169695 1.092903 1.779169 0.000000 5 H 2.134796 1.099259 1.775761 1.775590 0.000000 6 C 1.516098 2.542903 3.489019 2.765847 2.828939 7 H 2.169739 3.488957 4.317357 3.758086 3.832894 8 H 2.134776 2.829597 3.833160 3.153085 2.672706 9 H 2.169583 2.765259 3.757994 2.537992 3.151228 10 C 1.516131 2.543118 2.765353 3.489029 2.830411 11 H 2.169812 3.489215 3.758312 4.317347 3.833727 12 H 2.169688 2.766193 2.538254 3.758088 3.154389 13 H 2.134824 2.829141 3.150903 3.833269 2.673611 14 Cl 2.084000 2.866592 3.009918 3.008271 3.879043 6 7 8 9 10 6 C 0.000000 7 H 1.092885 0.000000 8 H 1.099220 1.775617 0.000000 9 H 1.092883 1.779174 1.775629 0.000000 10 C 2.543181 2.765935 2.829864 3.489059 0.000000 11 H 2.765407 2.537966 3.151911 3.757936 1.092916 12 H 3.489055 3.757956 3.833793 4.317079 1.092892 13 H 2.830574 3.153882 2.674545 3.834028 1.099222 14 Cl 2.866434 3.008945 3.878903 3.008756 2.866690 11 12 13 14 11 H 0.000000 12 H 1.779231 0.000000 13 H 1.775641 1.775512 0.000000 14 Cl 3.010079 3.008474 3.879114 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4614216 2.6940422 2.6938317 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.8192114201 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.032845 -0.058963 0.020071 2 C 2 1.9255 1.100 -0.004931 -0.008650 1.535115 3 H 3 1.4430 1.100 1.019080 -0.000440 1.916920 4 H 4 1.4430 1.100 -0.533349 0.868701 1.916518 5 H 5 1.4430 1.100 -0.508008 -0.906704 1.920837 6 C 6 1.9255 1.100 -1.421983 0.061479 -0.575194 7 H 7 1.4430 1.100 -1.386774 0.119844 -1.665951 8 H 8 1.4430 1.100 -1.996555 -0.833614 -0.297776 9 H 9 1.4430 1.100 -1.948374 0.938041 -0.189259 10 C 10 1.9255 1.100 0.798487 -1.178393 -0.575257 11 H 11 1.4430 1.100 0.828498 -1.118639 -1.666125 12 H 12 1.4430 1.100 1.821297 -1.165944 -0.190396 13 H 13 1.4430 1.100 0.338792 -2.137203 -0.296594 14 Cl 14 1.9735 1.100 0.940504 1.684777 -0.575764 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.14D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006542 0.011713 -0.004001 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3743067. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 715 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1088 1032. Error on total polarization charges = 0.00570 SCF Done: E(RB3LYP) = -618.054481414 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011002118 0.019706602 -0.006731351 2 6 0.000681245 0.001216712 -0.000592265 3 1 -0.000028919 -0.000019769 0.000029942 4 1 -0.000007777 -0.000036760 0.000028292 5 1 -0.000042822 -0.000074603 -0.000230819 6 6 0.000839226 0.001203674 -0.000347148 7 1 -0.000041718 -0.000029610 0.000012029 8 1 0.000197709 -0.000089199 0.000120679 9 1 -0.000034019 -0.000040109 -0.000007196 10 6 0.000589359 0.001353248 -0.000350969 11 1 0.000004023 -0.000039569 0.000011800 12 1 -0.000012660 -0.000045009 -0.000006951 13 1 -0.000170120 0.000122887 0.000122802 14 17 -0.012975646 -0.023228493 0.007941154 ------------------------------------------------------------------- Cartesian Forces: Max 0.023228493 RMS 0.005633163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027766745 RMS 0.003480299 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 8 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.03458 0.04993 Eigenvalues --- 0.05453 0.05454 0.05848 0.05848 0.05848 Eigenvalues --- 0.07401 0.07405 0.15818 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17429 0.19563 0.19567 0.28817 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36161 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.61747256D-05 EMin= 4.17226356D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00415552 RMS(Int)= 0.00002299 Iteration 2 RMS(Cart)= 0.00003212 RMS(Int)= 0.00001617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001617 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86508 -0.00072 0.00000 -0.00305 -0.00305 2.86203 R2 2.86501 -0.00071 0.00000 -0.00305 -0.00305 2.86196 R3 2.86507 -0.00071 0.00000 -0.00306 -0.00306 2.86202 R4 3.93819 -0.02777 0.00000 0.00000 0.00000 3.93819 R5 2.06529 -0.00002 0.00000 -0.00026 -0.00026 2.06503 R6 2.06529 -0.00002 0.00000 -0.00026 -0.00026 2.06503 R7 2.07730 -0.00000 0.00000 0.00053 0.00053 2.07783 R8 2.06525 -0.00001 0.00000 -0.00025 -0.00025 2.06500 R9 2.07723 -0.00000 0.00000 0.00052 0.00052 2.07775 R10 2.06525 -0.00002 0.00000 -0.00026 -0.00026 2.06499 R11 2.06531 -0.00001 0.00000 -0.00025 -0.00025 2.06506 R12 2.06527 -0.00002 0.00000 -0.00026 -0.00026 2.06501 R13 2.07723 -0.00000 0.00000 0.00053 0.00053 2.07776 A1 1.98950 0.00017 0.00000 0.00495 0.00488 1.99438 A2 1.98973 0.00018 0.00000 0.00498 0.00491 1.99464 A3 1.82279 -0.00022 0.00000 -0.00627 -0.00625 1.81655 A4 1.98985 0.00017 0.00000 0.00491 0.00484 1.99468 A5 1.82267 -0.00022 0.00000 -0.00623 -0.00621 1.81646 A6 1.82289 -0.00022 0.00000 -0.00620 -0.00618 1.81671 A7 1.94615 0.00011 0.00000 0.00062 0.00062 1.94676 A8 1.94601 0.00011 0.00000 0.00059 0.00059 1.94660 A9 1.89136 -0.00040 0.00000 -0.00174 -0.00174 1.88962 A10 1.90189 -0.00004 0.00000 0.00092 0.00092 1.90281 A11 1.88847 0.00011 0.00000 -0.00022 -0.00022 1.88825 A12 1.88820 0.00011 0.00000 -0.00023 -0.00023 1.88797 A13 1.94614 0.00011 0.00000 0.00062 0.00062 1.94676 A14 1.89142 -0.00040 0.00000 -0.00178 -0.00178 1.88964 A15 1.94592 0.00011 0.00000 0.00062 0.00062 1.94653 A16 1.88832 0.00011 0.00000 -0.00026 -0.00026 1.88806 A17 1.90195 -0.00004 0.00000 0.00094 0.00094 1.90288 A18 1.88834 0.00011 0.00000 -0.00021 -0.00021 1.88813 A19 1.94617 0.00011 0.00000 0.00060 0.00060 1.94677 A20 1.94602 0.00011 0.00000 0.00064 0.00064 1.94666 A21 1.89144 -0.00040 0.00000 -0.00180 -0.00180 1.88964 A22 1.90199 -0.00004 0.00000 0.00093 0.00093 1.90292 A23 1.88831 0.00011 0.00000 -0.00021 -0.00021 1.88810 A24 1.88814 0.00011 0.00000 -0.00023 -0.00023 1.88791 D1 -3.04464 0.00026 0.00000 0.00771 0.00772 -3.03693 D2 -0.91440 0.00037 0.00000 0.00975 0.00976 -0.90464 D3 1.16187 0.00031 0.00000 0.00871 0.00872 1.17059 D4 0.91219 -0.00037 0.00000 -0.00990 -0.00991 0.90228 D5 3.04244 -0.00026 0.00000 -0.00786 -0.00786 3.03458 D6 -1.16448 -0.00031 0.00000 -0.00890 -0.00891 -1.17339 D7 -1.06641 -0.00006 0.00000 -0.00112 -0.00112 -1.06753 D8 1.06384 0.00005 0.00000 0.00092 0.00092 1.06476 D9 3.14010 -0.00000 0.00000 -0.00012 -0.00012 3.13998 D10 3.04344 -0.00026 0.00000 -0.00786 -0.00787 3.03557 D11 -1.16322 -0.00031 0.00000 -0.00893 -0.00894 -1.17217 D12 0.91319 -0.00037 0.00000 -0.00995 -0.00996 0.90323 D13 -0.91345 0.00037 0.00000 0.00978 0.00979 -0.90366 D14 1.16307 0.00031 0.00000 0.00871 0.00872 1.17179 D15 -3.04370 0.00026 0.00000 0.00769 0.00770 -3.03600 D16 1.06513 0.00006 0.00000 0.00099 0.00099 1.06613 D17 -3.14153 0.00000 0.00000 -0.00008 -0.00008 3.14157 D18 -1.06512 -0.00005 0.00000 -0.00110 -0.00110 -1.06622 D19 -3.04498 0.00026 0.00000 0.00805 0.00806 -3.03692 D20 -0.91458 0.00037 0.00000 0.01014 0.01015 -0.90443 D21 1.16166 0.00031 0.00000 0.00910 0.00911 1.17077 D22 0.91202 -0.00037 0.00000 -0.00958 -0.00959 0.90243 D23 3.04241 -0.00026 0.00000 -0.00749 -0.00750 3.03492 D24 -1.16453 -0.00031 0.00000 -0.00853 -0.00854 -1.17307 D25 -1.06643 -0.00005 0.00000 -0.00077 -0.00077 -1.06720 D26 1.06396 0.00006 0.00000 0.00132 0.00132 1.06529 D27 3.14021 0.00000 0.00000 0.00028 0.00028 3.14049 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.014258 0.001800 NO RMS Displacement 0.004149 0.001200 NO Predicted change in Energy=-3.314145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037043 -0.066508 0.022655 2 6 0 -0.004555 -0.007991 1.535696 3 1 0 1.020246 0.001215 1.914960 4 1 0 -0.532443 0.870631 1.914507 5 1 0 -0.506984 -0.904705 1.926149 6 6 0 -1.422369 0.062076 -0.575682 7 1 0 -1.384499 0.121431 -1.666162 8 1 0 -2.000877 -0.831569 -0.300692 9 1 0 -1.946254 0.939689 -0.189112 10 6 0 0.799233 -1.178385 -0.575779 11 1 0 0.828825 -1.115699 -1.666361 12 1 0 1.821578 -1.163372 -0.190165 13 1 0 0.342746 -2.139789 -0.299684 14 17 0 0.936238 1.677269 -0.573182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514520 0.000000 3 H 2.168701 1.092769 0.000000 4 H 2.168583 1.092768 1.779531 0.000000 5 H 2.132301 1.099538 1.775739 1.775557 0.000000 6 C 1.514486 2.544214 3.489036 2.765280 2.834035 7 H 2.168654 3.488967 4.315285 3.756127 3.837667 8 H 2.132256 2.834767 3.837946 3.156087 2.682515 9 H 2.168493 2.764644 3.756059 2.535516 3.153985 10 C 1.514514 2.544449 2.764794 3.489033 2.835621 11 H 2.168710 3.489227 3.756328 4.315226 3.838624 12 H 2.168612 2.765549 2.535734 3.756092 3.157197 13 H 2.132285 2.834396 3.153975 3.838128 2.683618 14 Cl 2.084000 2.858769 3.001177 2.999381 3.872484 6 7 8 9 10 6 C 0.000000 7 H 1.092750 0.000000 8 H 1.099497 1.775568 0.000000 9 H 1.092747 1.779547 1.775610 0.000000 10 C 2.544456 2.765347 2.834885 3.489046 0.000000 11 H 2.764888 2.535605 3.154837 3.756054 1.092783 12 H 3.489060 3.756091 3.838421 4.315023 1.092755 13 H 2.835492 3.156542 2.684028 3.838611 1.099504 14 Cl 2.858650 3.000176 3.872359 3.000049 2.858940 11 12 13 14 11 H 0.000000 12 H 1.779603 0.000000 13 H 1.775624 1.775480 0.000000 14 Cl 3.001208 2.999962 3.872592 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4573644 2.7058109 2.7056097 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 233.0616781342 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.037043 -0.066508 0.022655 2 C 2 1.9255 1.100 -0.004555 -0.007991 1.535696 3 H 3 1.4430 1.100 1.020246 0.001215 1.914960 4 H 4 1.4430 1.100 -0.532443 0.870631 1.914507 5 H 5 1.4430 1.100 -0.506984 -0.904705 1.926149 6 C 6 1.9255 1.100 -1.422369 0.062076 -0.575682 7 H 7 1.4430 1.100 -1.384499 0.121431 -1.666162 8 H 8 1.4430 1.100 -2.000877 -0.831569 -0.300692 9 H 9 1.4430 1.100 -1.946254 0.939689 -0.189112 10 C 10 1.9255 1.100 0.799233 -1.178385 -0.575779 11 H 11 1.4430 1.100 0.828825 -1.115699 -1.666361 12 H 12 1.4430 1.100 1.821578 -1.163372 -0.190165 13 H 13 1.4430 1.100 0.342746 -2.139789 -0.299684 14 Cl 14 1.9735 1.100 0.936238 1.677269 -0.573182 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.14D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.003221 -0.005734 0.001972 Rot= 1.000000 0.000000 -0.000004 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3736368. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 775 105. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 871 210. Error on total polarization charges = 0.00570 SCF Done: E(RB3LYP) = -618.054515301 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012342956 0.022113343 -0.007554511 2 6 0.000018441 0.000035448 0.000001623 3 1 0.000000034 0.000001461 0.000001439 4 1 -0.000005151 -0.000001445 0.000001232 5 1 0.000002011 0.000000847 -0.000005570 6 6 0.000004655 0.000030483 -0.000016919 7 1 -0.000002144 -0.000005612 -0.000001367 8 1 0.000007483 -0.000004623 0.000001071 9 1 -0.000005217 -0.000004963 0.000000868 10 6 0.000028581 0.000026162 -0.000016980 11 1 0.000001246 0.000000147 -0.000000892 12 1 0.000002915 0.000002847 0.000001669 13 1 0.000001132 0.000006109 0.000001663 14 17 -0.012396941 -0.022200207 0.007586674 ------------------------------------------------------------------- Cartesian Forces: Max 0.022200207 RMS 0.005778686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026534712 RMS 0.003316844 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 8 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.39D-05 DEPred=-3.31D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 5.0454D-01 1.2194D-01 Trust test= 1.02D+00 RLast= 4.06D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.03360 0.04979 Eigenvalues --- 0.05445 0.05445 0.05859 0.05859 0.05859 Eigenvalues --- 0.07452 0.07456 0.15812 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17400 0.19720 0.19724 0.28856 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36162 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17222767D-03 Quartic linear search produced a step of 0.02739. Iteration 1 RMS(Cart)= 0.00014240 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86203 0.00000 -0.00008 0.00007 -0.00002 2.86201 R2 2.86196 0.00000 -0.00008 0.00007 -0.00001 2.86195 R3 2.86202 0.00000 -0.00008 0.00007 -0.00002 2.86200 R4 3.93819 -0.02653 0.00000 0.00000 0.00000 3.93819 R5 2.06503 0.00000 -0.00001 0.00000 -0.00000 2.06503 R6 2.06503 0.00000 -0.00001 0.00000 -0.00000 2.06503 R7 2.07783 -0.00000 0.00001 -0.00001 0.00001 2.07783 R8 2.06500 0.00000 -0.00001 0.00000 -0.00000 2.06500 R9 2.07775 -0.00000 0.00001 -0.00001 0.00001 2.07776 R10 2.06499 0.00000 -0.00001 0.00000 -0.00000 2.06499 R11 2.06506 0.00000 -0.00001 0.00000 -0.00000 2.06506 R12 2.06501 0.00000 -0.00001 0.00000 -0.00000 2.06500 R13 2.07776 -0.00000 0.00001 -0.00001 0.00001 2.07777 A1 1.99438 0.00001 0.00013 0.00002 0.00015 1.99453 A2 1.99464 0.00001 0.00013 0.00002 0.00015 1.99480 A3 1.81655 -0.00001 -0.00017 -0.00003 -0.00020 1.81635 A4 1.99468 0.00000 0.00013 0.00000 0.00013 1.99482 A5 1.81646 -0.00001 -0.00017 -0.00001 -0.00018 1.81628 A6 1.81671 -0.00001 -0.00017 -0.00002 -0.00019 1.81652 A7 1.94676 0.00000 0.00002 -0.00000 0.00001 1.94678 A8 1.94660 0.00000 0.00002 -0.00000 0.00002 1.94661 A9 1.88962 -0.00001 -0.00005 0.00002 -0.00003 1.88959 A10 1.90281 -0.00000 0.00003 0.00001 0.00003 1.90284 A11 1.88825 0.00000 -0.00001 -0.00001 -0.00002 1.88823 A12 1.88797 0.00000 -0.00001 -0.00001 -0.00002 1.88795 A13 1.94676 0.00000 0.00002 -0.00000 0.00001 1.94677 A14 1.88964 -0.00001 -0.00005 0.00001 -0.00004 1.88960 A15 1.94653 0.00000 0.00002 0.00000 0.00002 1.94655 A16 1.88806 0.00000 -0.00001 -0.00002 -0.00002 1.88804 A17 1.90288 -0.00000 0.00003 0.00001 0.00003 1.90292 A18 1.88813 0.00000 -0.00001 -0.00001 -0.00001 1.88812 A19 1.94677 0.00000 0.00002 -0.00000 0.00001 1.94678 A20 1.94666 0.00000 0.00002 0.00000 0.00002 1.94668 A21 1.88964 -0.00001 -0.00005 0.00001 -0.00004 1.88960 A22 1.90292 -0.00000 0.00003 0.00001 0.00003 1.90295 A23 1.88810 0.00000 -0.00001 -0.00002 -0.00002 1.88808 A24 1.88791 0.00000 -0.00001 -0.00000 -0.00001 1.88790 D1 -3.03693 0.00001 0.00021 0.00003 0.00024 -3.03668 D2 -0.90464 0.00001 0.00027 0.00004 0.00031 -0.90433 D3 1.17059 0.00001 0.00024 0.00004 0.00027 1.17086 D4 0.90228 -0.00001 -0.00027 -0.00002 -0.00029 0.90200 D5 3.03458 -0.00001 -0.00022 -0.00001 -0.00022 3.03435 D6 -1.17339 -0.00001 -0.00024 -0.00001 -0.00026 -1.17364 D7 -1.06753 -0.00000 -0.00003 0.00001 -0.00002 -1.06755 D8 1.06476 0.00000 0.00003 0.00002 0.00005 1.06481 D9 3.13998 0.00000 -0.00000 0.00001 0.00001 3.14000 D10 3.03557 -0.00001 -0.00022 -0.00006 -0.00027 3.03530 D11 -1.17217 -0.00001 -0.00024 -0.00007 -0.00032 -1.17248 D12 0.90323 -0.00001 -0.00027 -0.00007 -0.00034 0.90289 D13 -0.90366 0.00001 0.00027 0.00000 0.00027 -0.90339 D14 1.17179 0.00001 0.00024 -0.00001 0.00023 1.17201 D15 -3.03600 0.00001 0.00021 -0.00001 0.00020 -3.03580 D16 1.06613 0.00000 0.00003 -0.00003 -0.00000 1.06613 D17 3.14157 -0.00000 -0.00000 -0.00004 -0.00004 3.14153 D18 -1.06622 -0.00000 -0.00003 -0.00004 -0.00007 -1.06629 D19 -3.03692 0.00001 0.00022 0.00008 0.00030 -3.03662 D20 -0.90443 0.00001 0.00028 0.00009 0.00037 -0.90407 D21 1.17077 0.00001 0.00025 0.00009 0.00034 1.17111 D22 0.90243 -0.00001 -0.00026 0.00002 -0.00024 0.90219 D23 3.03492 -0.00001 -0.00021 0.00003 -0.00017 3.03474 D24 -1.17307 -0.00001 -0.00023 0.00003 -0.00020 -1.17327 D25 -1.06720 -0.00000 -0.00002 0.00004 0.00002 -1.06718 D26 1.06529 0.00000 0.00004 0.00006 0.00009 1.06538 D27 3.14049 0.00000 0.00001 0.00006 0.00007 3.14055 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000441 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-2.650314D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5145 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5145 -DE/DX = 0.0 ! ! R4 R(1,14) 2.084 -DE/DX = -0.0265 ! ! R5 R(2,3) 1.0928 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0928 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0995 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0928 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0995 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0927 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0928 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0928 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.2696 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.2845 -DE/DX = 0.0 ! ! A3 A(2,1,14) 104.0804 -DE/DX = 0.0 ! ! A4 A(6,1,10) 114.287 -DE/DX = 0.0 ! ! A5 A(6,1,14) 104.0754 -DE/DX = 0.0 ! ! A6 A(10,1,14) 104.0898 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5412 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.5318 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.2671 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0227 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.1888 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1727 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.541 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.2683 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.5282 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1779 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0271 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1818 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.5416 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.5353 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.2683 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.0292 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.1801 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.1693 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.0031 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -51.8318 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 67.0698 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 51.697 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 173.8684 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -67.23 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.1651 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.0063 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9079 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 173.9255 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -67.1602 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 51.7512 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -51.7758 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 67.1385 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -173.9501 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.0845 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9987 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.0898 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -174.0026 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -51.8201 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 67.0801 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 51.7055 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 173.888 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -67.2117 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.1461 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.0364 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9366 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038100 -0.068404 0.023307 2 6 0 -0.005465 -0.009624 1.536326 3 1 0 1.019365 -0.000372 1.915505 4 1 0 -0.533350 0.869034 1.915053 5 1 0 -0.507855 -0.906288 1.926954 6 6 0 -1.423348 0.060421 -0.575142 7 1 0 -1.385390 0.119830 -1.665614 8 1 0 -2.001972 -0.833189 -0.300264 9 1 0 -1.947176 0.938049 -0.188532 10 6 0 0.798339 -1.180085 -0.575242 11 1 0 0.827948 -1.117279 -1.665814 12 1 0 1.820660 -1.165031 -0.189570 13 1 0 0.341925 -2.141568 -0.299280 14 17 0 0.948261 1.698799 -0.580541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514512 0.000000 3 H 2.168704 1.092767 0.000000 4 H 2.168586 1.092766 1.779549 0.000000 5 H 2.132274 1.099542 1.775730 1.775545 0.000000 6 C 1.514480 2.544326 3.489107 2.765325 2.834279 7 H 2.168657 3.489036 4.315288 3.756122 3.837907 8 H 2.132226 2.835025 3.838190 3.156271 2.682952 9 H 2.168500 2.764681 3.756058 2.535495 3.154125 10 C 1.514505 2.544563 2.764850 3.489105 2.835858 11 H 2.168711 3.489295 3.756324 4.315227 3.838863 12 H 2.168616 2.765577 2.535714 3.756091 3.157309 13 H 2.132251 2.834664 3.154191 3.838373 2.684057 14 Cl 2.112000 2.882608 3.020345 3.018554 3.897984 6 7 8 9 10 6 C 0.000000 7 H 1.092748 0.000000 8 H 1.099501 1.775555 0.000000 9 H 1.092745 1.779566 1.775605 0.000000 10 C 2.544553 2.765386 2.835082 3.489109 0.000000 11 H 2.764938 2.535607 3.154977 3.756068 1.092781 12 H 3.489124 3.756106 3.838605 4.315036 1.092753 13 H 2.835674 3.156644 2.684345 3.838787 1.099508 14 Cl 2.882506 3.019347 3.897870 3.019265 2.882789 11 12 13 14 11 H 0.000000 12 H 1.779622 0.000000 13 H 1.775613 1.775477 0.000000 14 Cl 3.020362 3.019182 3.898098 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4570204 2.6644198 2.6642310 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.0881498237 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.038100 -0.068404 0.023307 2 C 2 1.9255 1.100 -0.005465 -0.009624 1.536326 3 H 3 1.4430 1.100 1.019365 -0.000372 1.915505 4 H 4 1.4430 1.100 -0.533350 0.869034 1.915053 5 H 5 1.4430 1.100 -0.507855 -0.906288 1.926954 6 C 6 1.9255 1.100 -1.423348 0.060421 -0.575142 7 H 7 1.4430 1.100 -1.385390 0.119830 -1.665614 8 H 8 1.4430 1.100 -2.001972 -0.833189 -0.300264 9 H 9 1.4430 1.100 -1.947176 0.938049 -0.188532 10 C 10 1.9255 1.100 0.798339 -1.180085 -0.575242 11 H 11 1.4430 1.100 0.827948 -1.117279 -1.665814 12 H 12 1.4430 1.100 1.820660 -1.165031 -0.189570 13 H 13 1.4430 1.100 0.341925 -2.141568 -0.299280 14 Cl 14 1.9735 1.100 0.948261 1.698799 -0.580541 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.18D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006544 0.011719 -0.004002 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3756483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1113 1071. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 708 223. Error on total polarization charges = 0.00575 SCF Done: E(RB3LYP) = -618.053041920 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011683271 0.020928412 -0.007148634 2 6 0.000663367 0.001185264 -0.000588490 3 1 -0.000026854 -0.000020184 0.000028595 4 1 -0.000008735 -0.000034079 0.000026337 5 1 -0.000042334 -0.000074946 -0.000222980 6 6 0.000828941 0.001173686 -0.000333906 7 1 -0.000039537 -0.000028750 0.000010244 8 1 0.000190892 -0.000090330 0.000118613 9 1 -0.000033400 -0.000038744 -0.000005195 10 6 0.000567107 0.001326364 -0.000336991 11 1 0.000003077 -0.000037320 0.000010197 12 1 -0.000010417 -0.000043243 -0.000005748 13 1 -0.000166162 0.000116847 0.000120184 14 17 -0.013609217 -0.024362977 0.008327775 ------------------------------------------------------------------- Cartesian Forces: Max 0.024362977 RMS 0.005937097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029122451 RMS 0.003648848 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 9 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.03359 0.04979 Eigenvalues --- 0.05444 0.05445 0.05859 0.05859 0.05859 Eigenvalues --- 0.07453 0.07458 0.15812 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17400 0.19725 0.19728 0.28856 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36162 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.39656555D-05 EMin= 4.17222751D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00412372 RMS(Int)= 0.00002255 Iteration 2 RMS(Cart)= 0.00003144 RMS(Int)= 0.00001586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001586 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86201 -0.00070 0.00000 -0.00298 -0.00298 2.85903 R2 2.86195 -0.00070 0.00000 -0.00298 -0.00298 2.85898 R3 2.86200 -0.00070 0.00000 -0.00298 -0.00298 2.85902 R4 3.99110 -0.02912 0.00000 0.00000 0.00000 3.99110 R5 2.06503 -0.00001 0.00000 -0.00025 -0.00025 2.06478 R6 2.06503 -0.00001 0.00000 -0.00025 -0.00025 2.06478 R7 2.07783 0.00000 0.00000 0.00053 0.00053 2.07836 R8 2.06500 -0.00001 0.00000 -0.00025 -0.00025 2.06475 R9 2.07776 -0.00000 0.00000 0.00053 0.00053 2.07828 R10 2.06499 -0.00001 0.00000 -0.00025 -0.00025 2.06474 R11 2.06506 -0.00001 0.00000 -0.00024 -0.00024 2.06481 R12 2.06500 -0.00001 0.00000 -0.00025 -0.00025 2.06476 R13 2.07777 0.00000 0.00000 0.00053 0.00053 2.07830 A1 1.99453 0.00016 0.00000 0.00480 0.00474 1.99927 A2 1.99480 0.00017 0.00000 0.00484 0.00478 1.99957 A3 1.81635 -0.00022 0.00000 -0.00622 -0.00620 1.81015 A4 1.99482 0.00016 0.00000 0.00475 0.00468 1.99950 A5 1.81628 -0.00021 0.00000 -0.00619 -0.00617 1.81011 A6 1.81652 -0.00021 0.00000 -0.00614 -0.00612 1.81040 A7 1.94678 0.00011 0.00000 0.00060 0.00060 1.94737 A8 1.94661 0.00010 0.00000 0.00056 0.00056 1.94718 A9 1.88959 -0.00039 0.00000 -0.00169 -0.00169 1.88789 A10 1.90284 -0.00003 0.00000 0.00092 0.00092 1.90376 A11 1.88823 0.00011 0.00000 -0.00022 -0.00022 1.88801 A12 1.88795 0.00011 0.00000 -0.00024 -0.00024 1.88771 A13 1.94677 0.00011 0.00000 0.00060 0.00060 1.94737 A14 1.88960 -0.00039 0.00000 -0.00174 -0.00174 1.88786 A15 1.94655 0.00010 0.00000 0.00060 0.00060 1.94715 A16 1.88804 0.00010 0.00000 -0.00026 -0.00026 1.88778 A17 1.90292 -0.00003 0.00000 0.00094 0.00094 1.90385 A18 1.88812 0.00011 0.00000 -0.00021 -0.00021 1.88791 A19 1.94678 0.00010 0.00000 0.00058 0.00058 1.94736 A20 1.94668 0.00011 0.00000 0.00063 0.00063 1.94731 A21 1.88960 -0.00039 0.00000 -0.00176 -0.00176 1.88784 A22 1.90295 -0.00003 0.00000 0.00093 0.00093 1.90388 A23 1.88808 0.00011 0.00000 -0.00022 -0.00022 1.88786 A24 1.88790 0.00010 0.00000 -0.00023 -0.00023 1.88767 D1 -3.03668 0.00025 0.00000 0.00770 0.00771 -3.02897 D2 -0.90433 0.00036 0.00000 0.00972 0.00973 -0.89459 D3 1.17086 0.00030 0.00000 0.00869 0.00870 1.17957 D4 0.90200 -0.00036 0.00000 -0.00992 -0.00993 0.89207 D5 3.03435 -0.00025 0.00000 -0.00790 -0.00791 3.02644 D6 -1.17364 -0.00030 0.00000 -0.00893 -0.00894 -1.18258 D7 -1.06755 -0.00005 0.00000 -0.00115 -0.00115 -1.06870 D8 1.06481 0.00005 0.00000 0.00087 0.00087 1.06568 D9 3.14000 -0.00000 0.00000 -0.00015 -0.00015 3.13984 D10 3.03530 -0.00025 0.00000 -0.00799 -0.00800 3.02731 D11 -1.17248 -0.00031 0.00000 -0.00906 -0.00906 -1.18155 D12 0.90289 -0.00036 0.00000 -0.01006 -0.01006 0.89283 D13 -0.90339 0.00036 0.00000 0.00968 0.00969 -0.89370 D14 1.17201 0.00030 0.00000 0.00861 0.00862 1.18063 D15 -3.03580 0.00025 0.00000 0.00761 0.00762 -3.02818 D16 1.06613 0.00006 0.00000 0.00088 0.00088 1.06700 D17 3.14153 0.00000 0.00000 -0.00019 -0.00019 3.14134 D18 -1.06629 -0.00005 0.00000 -0.00119 -0.00119 -1.06748 D19 -3.03662 0.00025 0.00000 0.00812 0.00813 -3.02850 D20 -0.90407 0.00036 0.00000 0.01018 0.01019 -0.89388 D21 1.17111 0.00030 0.00000 0.00916 0.00917 1.18028 D22 0.90219 -0.00036 0.00000 -0.00953 -0.00954 0.89265 D23 3.03474 -0.00025 0.00000 -0.00747 -0.00747 3.02727 D24 -1.17327 -0.00030 0.00000 -0.00849 -0.00850 -1.18177 D25 -1.06718 -0.00005 0.00000 -0.00070 -0.00070 -1.06788 D26 1.06538 0.00005 0.00000 0.00136 0.00136 1.06674 D27 3.14055 0.00000 0.00000 0.00034 0.00034 3.14089 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.014135 0.001800 NO RMS Displacement 0.004118 0.001200 NO Predicted change in Energy=-3.203476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042258 -0.075884 0.025872 2 6 0 -0.005094 -0.008965 1.536869 3 1 0 1.020522 0.001246 1.913513 4 1 0 -0.532438 0.870974 1.912988 5 1 0 -0.506848 -0.904250 1.932235 6 6 0 -1.423698 0.060987 -0.575603 7 1 0 -1.383077 0.121461 -1.665789 8 1 0 -2.006200 -0.831214 -0.303235 9 1 0 -1.945074 0.939597 -0.188285 10 6 0 0.799043 -1.180070 -0.575736 11 1 0 0.828245 -1.114321 -1.666016 12 1 0 1.820889 -1.162504 -0.189285 13 1 0 0.345808 -2.144121 -0.302379 14 17 0 0.944020 1.691356 -0.578003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512935 0.000000 3 H 2.167634 1.092635 0.000000 4 H 2.167492 1.092634 1.779919 0.000000 5 H 2.129849 1.099821 1.775706 1.775513 0.000000 6 C 1.512905 2.545558 3.489051 2.764689 2.839286 7 H 2.167593 3.488964 4.313136 3.754065 3.842609 8 H 2.129766 2.840159 3.842916 3.159282 2.692715 9 H 2.167435 2.763955 3.754039 2.532903 3.156718 10 C 1.512926 2.545824 2.764221 3.489035 2.841012 11 H 2.167628 3.489232 3.754262 4.313018 3.843698 12 H 2.167568 2.764865 2.533113 3.754029 3.160049 13 H 2.129777 2.839870 3.157216 3.843172 2.694032 14 Cl 2.112000 2.874821 3.011640 3.009650 3.891463 6 7 8 9 10 6 C 0.000000 7 H 1.092618 0.000000 8 H 1.099780 1.775508 0.000000 9 H 1.092613 1.779946 1.775590 0.000000 10 C 2.545741 2.764750 2.839954 3.489022 0.000000 11 H 2.764343 2.533199 3.157752 3.754139 1.092651 12 H 3.489057 3.754202 3.843091 4.312923 1.092622 13 H 2.840476 3.159240 2.693635 3.843237 1.099791 14 Cl 2.874751 3.010519 3.891356 3.010628 2.875084 11 12 13 14 11 H 0.000000 12 H 1.780000 0.000000 13 H 1.775595 1.775451 0.000000 14 Cl 3.011477 3.010733 3.891620 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4532090 2.6759375 2.6757438 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.3277940527 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.042258 -0.075884 0.025872 2 C 2 1.9255 1.100 -0.005094 -0.008965 1.536869 3 H 3 1.4430 1.100 1.020522 0.001246 1.913513 4 H 4 1.4430 1.100 -0.532438 0.870974 1.912988 5 H 5 1.4430 1.100 -0.506848 -0.904250 1.932235 6 C 6 1.9255 1.100 -1.423698 0.060987 -0.575603 7 H 7 1.4430 1.100 -1.383077 0.121461 -1.665789 8 H 8 1.4430 1.100 -2.006200 -0.831214 -0.303235 9 H 9 1.4430 1.100 -1.945074 0.939597 -0.188285 10 C 10 1.9255 1.100 0.799043 -1.180070 -0.575736 11 H 11 1.4430 1.100 0.828245 -1.114321 -1.666016 12 H 12 1.4430 1.100 1.820889 -1.162504 -0.189285 13 H 13 1.4430 1.100 0.345808 -2.144121 -0.302379 14 Cl 14 1.9735 1.100 0.944020 1.691356 -0.578003 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.19D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.003197 -0.005686 0.001951 Rot= 1.000000 0.000004 -0.000006 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3736368. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 778 108. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 858 195. Error on total polarization charges = 0.00575 SCF Done: E(RB3LYP) = -618.053074661 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012996475 0.023286346 -0.007955637 2 6 0.000017867 0.000034150 0.000000960 3 1 0.000000501 0.000002173 0.000001124 4 1 -0.000004748 -0.000001111 0.000001057 5 1 0.000002294 0.000000646 -0.000005438 6 6 0.000004656 0.000028433 -0.000015899 7 1 -0.000002621 -0.000006118 -0.000001056 8 1 0.000007245 -0.000004912 0.000001421 9 1 -0.000005438 -0.000005186 0.000001015 10 6 0.000026973 0.000025414 -0.000015763 11 1 0.000001344 0.000000581 -0.000001303 12 1 0.000002654 0.000003094 0.000001344 13 1 0.000001608 0.000006066 0.000001852 14 17 -0.013048810 -0.023369576 0.007986322 ------------------------------------------------------------------- Cartesian Forces: Max 0.023369576 RMS 0.006084032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027931879 RMS 0.003491489 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 9 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.27D-05 DEPred=-3.20D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 5.0454D-01 1.2176D-01 Trust test= 1.02D+00 RLast= 4.06D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.03266 0.04966 Eigenvalues --- 0.05436 0.05437 0.05869 0.05869 0.05870 Eigenvalues --- 0.07503 0.07508 0.15806 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17371 0.19884 0.19886 0.28892 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36163 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17217870D-03 Quartic linear search produced a step of 0.02684. Iteration 1 RMS(Cart)= 0.00013853 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85903 -0.00000 -0.00008 0.00006 -0.00002 2.85902 R2 2.85898 0.00000 -0.00008 0.00007 -0.00001 2.85897 R3 2.85902 -0.00000 -0.00008 0.00006 -0.00002 2.85900 R4 3.99110 -0.02793 0.00000 0.00000 0.00000 3.99110 R5 2.06478 0.00000 -0.00001 0.00000 -0.00000 2.06478 R6 2.06478 0.00000 -0.00001 0.00000 -0.00000 2.06478 R7 2.07836 -0.00000 0.00001 -0.00001 0.00001 2.07837 R8 2.06475 0.00000 -0.00001 0.00000 -0.00000 2.06475 R9 2.07828 -0.00000 0.00001 -0.00001 0.00001 2.07829 R10 2.06474 0.00000 -0.00001 0.00000 -0.00000 2.06474 R11 2.06481 0.00000 -0.00001 0.00000 -0.00000 2.06481 R12 2.06476 0.00000 -0.00001 0.00000 -0.00000 2.06475 R13 2.07830 -0.00000 0.00001 -0.00001 0.00001 2.07831 A1 1.99927 0.00001 0.00013 0.00002 0.00014 1.99941 A2 1.99957 0.00001 0.00013 0.00002 0.00015 1.99972 A3 1.81015 -0.00001 -0.00017 -0.00003 -0.00019 1.80996 A4 1.99950 0.00000 0.00013 0.00000 0.00012 1.99963 A5 1.81011 -0.00000 -0.00017 -0.00001 -0.00017 1.80993 A6 1.81040 -0.00001 -0.00016 -0.00002 -0.00018 1.81022 A7 1.94737 0.00000 0.00002 -0.00000 0.00001 1.94739 A8 1.94718 0.00000 0.00002 -0.00000 0.00001 1.94719 A9 1.88789 -0.00001 -0.00005 0.00001 -0.00003 1.88786 A10 1.90376 -0.00000 0.00002 0.00001 0.00003 1.90379 A11 1.88801 0.00000 -0.00001 -0.00001 -0.00001 1.88800 A12 1.88771 0.00000 -0.00001 -0.00001 -0.00002 1.88769 A13 1.94737 0.00000 0.00002 -0.00000 0.00002 1.94739 A14 1.88786 -0.00001 -0.00005 0.00001 -0.00004 1.88782 A15 1.94715 0.00000 0.00002 0.00000 0.00002 1.94717 A16 1.88778 0.00000 -0.00001 -0.00002 -0.00002 1.88775 A17 1.90385 -0.00000 0.00003 0.00001 0.00003 1.90388 A18 1.88791 0.00000 -0.00001 -0.00001 -0.00001 1.88790 A19 1.94736 0.00000 0.00002 -0.00000 0.00001 1.94737 A20 1.94731 0.00000 0.00002 0.00000 0.00002 1.94733 A21 1.88784 -0.00001 -0.00005 0.00001 -0.00004 1.88780 A22 1.90388 -0.00000 0.00002 0.00001 0.00003 1.90392 A23 1.88786 0.00000 -0.00001 -0.00001 -0.00002 1.88784 A24 1.88767 0.00000 -0.00001 -0.00000 -0.00001 1.88766 D1 -3.02897 0.00001 0.00021 0.00003 0.00024 -3.02873 D2 -0.89459 0.00001 0.00026 0.00004 0.00030 -0.89429 D3 1.17957 0.00001 0.00023 0.00004 0.00027 1.17984 D4 0.89207 -0.00001 -0.00027 -0.00001 -0.00028 0.89179 D5 3.02644 -0.00001 -0.00021 -0.00000 -0.00022 3.02623 D6 -1.18258 -0.00001 -0.00024 -0.00001 -0.00025 -1.18283 D7 -1.06870 -0.00000 -0.00003 0.00002 -0.00001 -1.06871 D8 1.06568 0.00000 0.00002 0.00002 0.00005 1.06573 D9 3.13984 0.00000 -0.00000 0.00002 0.00001 3.13986 D10 3.02731 -0.00001 -0.00021 -0.00004 -0.00025 3.02705 D11 -1.18155 -0.00001 -0.00024 -0.00005 -0.00029 -1.18184 D12 0.89283 -0.00001 -0.00027 -0.00005 -0.00032 0.89251 D13 -0.89370 0.00001 0.00026 0.00002 0.00028 -0.89342 D14 1.18063 0.00001 0.00023 0.00000 0.00023 1.18087 D15 -3.02818 0.00001 0.00020 0.00000 0.00021 -3.02797 D16 1.06700 0.00000 0.00002 -0.00001 0.00001 1.06702 D17 3.14134 -0.00000 -0.00001 -0.00002 -0.00003 3.14131 D18 -1.06748 -0.00000 -0.00003 -0.00002 -0.00005 -1.06753 D19 -3.02850 0.00001 0.00022 0.00010 0.00032 -3.02818 D20 -0.89388 0.00001 0.00027 0.00011 0.00038 -0.89349 D21 1.18028 0.00001 0.00025 0.00011 0.00035 1.18063 D22 0.89265 -0.00001 -0.00026 0.00004 -0.00021 0.89244 D23 3.02727 -0.00001 -0.00020 0.00005 -0.00015 3.02712 D24 -1.18177 -0.00001 -0.00023 0.00005 -0.00017 -1.18194 D25 -1.06788 -0.00000 -0.00002 0.00006 0.00005 -1.06784 D26 1.06674 0.00000 0.00004 0.00007 0.00011 1.06685 D27 3.14089 0.00000 0.00001 0.00007 0.00008 3.14098 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000420 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.453100D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5129 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5129 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5129 -DE/DX = 0.0 ! ! R4 R(1,14) 2.112 -DE/DX = -0.0279 ! ! R5 R(2,3) 1.0926 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0926 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0998 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0998 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0926 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0927 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0926 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0998 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.5496 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.5671 -DE/DX = 0.0 ! ! A3 A(2,1,14) 103.7141 -DE/DX = 0.0 ! ! A4 A(6,1,10) 114.5629 -DE/DX = 0.0 ! ! A5 A(6,1,14) 103.7116 -DE/DX = 0.0 ! ! A6 A(10,1,14) 103.7284 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5763 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.565 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.1683 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0774 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.175 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1579 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.5762 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.1663 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.5637 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1616 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0827 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1693 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.5755 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.5725 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.1651 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.0844 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.1662 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.1555 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.5474 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -51.2565 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 67.5842 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 51.1116 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 173.4025 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -67.7568 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.2319 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.059 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8997 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 173.4518 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -67.6976 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 51.1551 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -51.2053 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 67.6453 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -173.502 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.1348 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9854 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.1619 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -173.5201 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -51.2153 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 67.6248 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 51.1449 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 173.4497 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -67.7102 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.1851 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.1197 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9598 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043311 -0.077772 0.026522 2 6 0 -0.006003 -0.010599 1.537495 3 1 0 1.019642 -0.000341 1.914054 4 1 0 -0.533344 0.869375 1.913532 5 1 0 -0.507717 -0.905836 1.933029 6 6 0 -1.424676 0.059328 -0.575059 7 1 0 -1.383973 0.119839 -1.665239 8 1 0 -2.007291 -0.832833 -0.302788 9 1 0 -1.945993 0.937958 -0.187712 10 6 0 0.798145 -1.181766 -0.575196 11 1 0 0.827382 -1.115886 -1.665467 12 1 0 1.819962 -1.164175 -0.188674 13 1 0 0.344971 -2.145893 -0.301988 14 17 0 0.956045 1.712894 -0.585363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512926 0.000000 3 H 2.167635 1.092634 0.000000 4 H 2.167494 1.092632 1.779936 0.000000 5 H 2.129821 1.099825 1.775700 1.775503 0.000000 6 C 1.512899 2.545664 3.489116 2.764730 2.839518 7 H 2.167597 3.489028 4.313136 3.754061 3.842833 8 H 2.129737 2.840399 3.843144 3.159448 2.693127 9 H 2.167442 2.763993 3.754040 2.532885 3.156859 10 C 1.512916 2.545929 2.764271 3.489099 2.841234 11 H 2.167628 3.489292 3.754247 4.313012 3.843928 12 H 2.167571 2.764877 2.533078 3.754017 3.160135 13 H 2.129743 2.840135 3.157439 3.843411 2.694462 14 Cl 2.140000 2.898705 3.030891 3.028908 3.916969 6 7 8 9 10 6 C 0.000000 7 H 1.092616 0.000000 8 H 1.099784 1.775494 0.000000 9 H 1.092612 1.779964 1.775585 0.000000 10 C 2.545829 2.764779 2.840147 3.489079 0.000000 11 H 2.764396 2.533201 3.157908 3.754150 1.092650 12 H 3.489115 3.754215 3.843264 4.312932 1.092620 13 H 2.840637 3.159310 2.693931 3.843399 1.099796 14 Cl 2.898658 3.029792 3.916878 3.029930 2.898982 11 12 13 14 11 H 0.000000 12 H 1.780018 0.000000 13 H 1.775587 1.775446 0.000000 14 Cl 3.030705 3.030056 3.917136 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4528901 2.6351096 2.6349246 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 231.3683870037 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.043311 -0.077772 0.026522 2 C 2 1.9255 1.100 -0.006003 -0.010599 1.537495 3 H 3 1.4430 1.100 1.019642 -0.000341 1.914054 4 H 4 1.4430 1.100 -0.533344 0.869375 1.913532 5 H 5 1.4430 1.100 -0.507717 -0.905836 1.933029 6 C 6 1.9255 1.100 -1.424676 0.059328 -0.575059 7 H 7 1.4430 1.100 -1.383973 0.119839 -1.665239 8 H 8 1.4430 1.100 -2.007291 -0.832833 -0.302788 9 H 9 1.4430 1.100 -1.945993 0.937958 -0.187712 10 C 10 1.9255 1.100 0.798145 -1.181766 -0.575196 11 H 11 1.4430 1.100 0.827382 -1.115886 -1.665467 12 H 12 1.4430 1.100 1.819962 -1.164175 -0.188674 13 H 13 1.4430 1.100 0.344971 -2.145893 -0.301988 14 Cl 14 1.9735 1.100 0.956045 1.712894 -0.585363 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.23D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006547 0.011725 -0.004003 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3756483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 908 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1067 253. Error on total polarization charges = 0.00581 SCF Done: E(RB3LYP) = -618.051536492 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012225165 0.021902025 -0.007482020 2 6 0.000645099 0.001152768 -0.000584094 3 1 -0.000024882 -0.000020892 0.000027516 4 1 -0.000010001 -0.000031767 0.000024843 5 1 -0.000041875 -0.000074812 -0.000215154 6 6 0.000818658 0.001144436 -0.000321140 7 1 -0.000036835 -0.000026908 0.000008317 8 1 0.000184043 -0.000090683 0.000116163 9 1 -0.000032908 -0.000037217 -0.000003242 10 6 0.000545071 0.001298702 -0.000322574 11 1 0.000001659 -0.000036687 0.000009011 12 1 -0.000007535 -0.000041114 -0.000004710 13 1 -0.000162357 0.000111001 0.000117364 14 17 -0.014103301 -0.025248853 0.008629719 ------------------------------------------------------------------- Cartesian Forces: Max 0.025248853 RMS 0.006176846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030180783 RMS 0.003780394 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 10 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.03266 0.04966 Eigenvalues --- 0.05436 0.05437 0.05869 0.05870 0.05870 Eigenvalues --- 0.07505 0.07509 0.15806 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17372 0.19889 0.19891 0.28892 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36163 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.17167752D-05 EMin= 4.17217866D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00408706 RMS(Int)= 0.00002207 Iteration 2 RMS(Cart)= 0.00003069 RMS(Int)= 0.00001553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001553 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85902 -0.00069 0.00000 -0.00291 -0.00291 2.85611 R2 2.85897 -0.00068 0.00000 -0.00291 -0.00291 2.85606 R3 2.85900 -0.00068 0.00000 -0.00291 -0.00291 2.85609 R4 4.04401 -0.03018 0.00000 0.00000 0.00000 4.04401 R5 2.06478 -0.00001 0.00000 -0.00024 -0.00024 2.06454 R6 2.06478 -0.00001 0.00000 -0.00024 -0.00024 2.06454 R7 2.07837 0.00000 0.00000 0.00053 0.00053 2.07889 R8 2.06475 -0.00001 0.00000 -0.00024 -0.00024 2.06451 R9 2.07829 0.00000 0.00000 0.00053 0.00053 2.07882 R10 2.06474 -0.00001 0.00000 -0.00024 -0.00024 2.06449 R11 2.06481 -0.00001 0.00000 -0.00024 -0.00024 2.06457 R12 2.06475 -0.00001 0.00000 -0.00024 -0.00024 2.06452 R13 2.07831 0.00000 0.00000 0.00053 0.00053 2.07885 A1 1.99941 0.00015 0.00000 0.00466 0.00459 2.00400 A2 1.99972 0.00016 0.00000 0.00470 0.00463 2.00435 A3 1.80996 -0.00021 0.00000 -0.00616 -0.00614 1.80382 A4 1.99963 0.00015 0.00000 0.00460 0.00453 2.00416 A5 1.80993 -0.00021 0.00000 -0.00614 -0.00612 1.80381 A6 1.81022 -0.00020 0.00000 -0.00607 -0.00605 1.80417 A7 1.94739 0.00010 0.00000 0.00058 0.00058 1.94797 A8 1.94719 0.00010 0.00000 0.00054 0.00054 1.94773 A9 1.88786 -0.00037 0.00000 -0.00164 -0.00164 1.88622 A10 1.90379 -0.00003 0.00000 0.00092 0.00092 1.90471 A11 1.88800 0.00010 0.00000 -0.00023 -0.00023 1.88777 A12 1.88769 0.00010 0.00000 -0.00024 -0.00024 1.88745 A13 1.94739 0.00010 0.00000 0.00058 0.00058 1.94796 A14 1.88782 -0.00038 0.00000 -0.00170 -0.00170 1.88612 A15 1.94717 0.00010 0.00000 0.00059 0.00059 1.94776 A16 1.88775 0.00010 0.00000 -0.00026 -0.00026 1.88749 A17 1.90388 -0.00003 0.00000 0.00093 0.00093 1.90482 A18 1.88790 0.00010 0.00000 -0.00021 -0.00021 1.88769 A19 1.94737 0.00010 0.00000 0.00056 0.00056 1.94793 A20 1.94733 0.00011 0.00000 0.00061 0.00061 1.94794 A21 1.88780 -0.00038 0.00000 -0.00172 -0.00172 1.88608 A22 1.90392 -0.00003 0.00000 0.00093 0.00093 1.90484 A23 1.88784 0.00010 0.00000 -0.00023 -0.00023 1.88761 A24 1.88766 0.00010 0.00000 -0.00023 -0.00023 1.88743 D1 -3.02873 0.00024 0.00000 0.00771 0.00772 -3.02101 D2 -0.89429 0.00035 0.00000 0.00971 0.00972 -0.88458 D3 1.17984 0.00029 0.00000 0.00869 0.00870 1.18854 D4 0.89179 -0.00035 0.00000 -0.00990 -0.00991 0.88188 D5 3.02623 -0.00024 0.00000 -0.00791 -0.00792 3.01831 D6 -1.18283 -0.00029 0.00000 -0.00892 -0.00893 -1.19176 D7 -1.06871 -0.00005 0.00000 -0.00114 -0.00114 -1.06986 D8 1.06573 0.00005 0.00000 0.00085 0.00085 1.06658 D9 3.13986 -0.00000 0.00000 -0.00016 -0.00016 3.13969 D10 3.02705 -0.00024 0.00000 -0.00813 -0.00814 3.01891 D11 -1.18184 -0.00030 0.00000 -0.00919 -0.00920 -1.19104 D12 0.89251 -0.00035 0.00000 -0.01018 -0.01019 0.88232 D13 -0.89342 0.00035 0.00000 0.00953 0.00953 -0.88389 D14 1.18087 0.00029 0.00000 0.00847 0.00848 1.18934 D15 -3.02797 0.00024 0.00000 0.00748 0.00749 -3.02048 D16 1.06702 0.00005 0.00000 0.00073 0.00073 1.06775 D17 3.14131 0.00000 0.00000 -0.00033 -0.00033 3.14098 D18 -1.06753 -0.00005 0.00000 -0.00131 -0.00131 -1.06884 D19 -3.02818 0.00024 0.00000 0.00808 0.00809 -3.02009 D20 -0.89349 0.00035 0.00000 0.01012 0.01013 -0.88337 D21 1.18063 0.00029 0.00000 0.00912 0.00913 1.18976 D22 0.89244 -0.00035 0.00000 -0.00957 -0.00957 0.88286 D23 3.02712 -0.00024 0.00000 -0.00753 -0.00753 3.01959 D24 -1.18194 -0.00029 0.00000 -0.00853 -0.00853 -1.19047 D25 -1.06784 -0.00005 0.00000 -0.00073 -0.00073 -1.06857 D26 1.06685 0.00005 0.00000 0.00131 0.00131 1.06816 D27 3.14098 0.00000 0.00000 0.00031 0.00031 3.14128 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.013998 0.001800 NO RMS Displacement 0.004081 0.001200 NO Predicted change in Energy=-3.090812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047423 -0.085179 0.029065 2 6 0 -0.005641 -0.009947 1.537999 3 1 0 1.020782 0.001248 1.912034 4 1 0 -0.532447 0.871301 1.911423 5 1 0 -0.506717 -0.903780 1.938265 6 6 0 -1.424985 0.059877 -0.575499 7 1 0 -1.381608 0.121564 -1.665384 8 1 0 -2.011417 -0.830924 -0.305851 9 1 0 -1.943916 0.939405 -0.187349 10 6 0 0.798805 -1.181750 -0.575655 11 1 0 0.827585 -1.112980 -1.665633 12 1 0 1.820160 -1.161648 -0.188389 13 1 0 0.348820 -2.148414 -0.305010 14 17 0 0.951843 1.705520 -0.582869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511386 0.000000 3 H 2.166588 1.092507 0.000000 4 H 2.166420 1.092505 1.780313 0.000000 5 H 2.127464 1.100104 1.775673 1.775471 0.000000 6 C 1.511362 2.546819 3.488987 2.764022 2.844444 7 H 2.166553 3.488875 4.310902 3.751897 3.847474 8 H 2.127340 2.845509 3.847824 3.162471 2.702866 9 H 2.166401 2.763151 3.751930 2.530164 3.159290 10 C 1.511375 2.547114 2.763577 3.488955 2.846304 11 H 2.166567 3.489156 3.752137 4.310730 3.848663 12 H 2.166550 2.764125 2.530437 3.751914 3.162833 13 H 2.127334 2.845236 3.160358 3.848102 2.704319 14 Cl 2.140000 2.890966 3.022223 3.020022 3.910494 6 7 8 9 10 6 C 0.000000 7 H 1.092491 0.000000 8 H 1.100063 1.775450 0.000000 9 H 1.092484 1.780349 1.775574 0.000000 10 C 2.546935 2.764116 2.844858 3.488925 0.000000 11 H 2.763703 2.530737 3.160457 3.752176 1.092525 12 H 3.488974 3.752261 3.847617 4.310765 1.092495 13 H 2.845364 3.161929 2.703053 3.847741 1.100079 14 Cl 2.890935 3.020886 3.910396 3.021389 2.891332 11 12 13 14 11 H 0.000000 12 H 1.780400 0.000000 13 H 1.775566 1.775429 0.000000 14 Cl 3.021880 3.021629 3.910709 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4493245 2.6463711 2.6461633 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 231.6049965227 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.047423 -0.085179 0.029065 2 C 2 1.9255 1.100 -0.005641 -0.009947 1.537999 3 H 3 1.4430 1.100 1.020782 0.001248 1.912034 4 H 4 1.4430 1.100 -0.532447 0.871301 1.911423 5 H 5 1.4430 1.100 -0.506717 -0.903780 1.938265 6 C 6 1.9255 1.100 -1.424985 0.059877 -0.575499 7 H 7 1.4430 1.100 -1.381608 0.121564 -1.665384 8 H 8 1.4430 1.100 -2.011417 -0.830924 -0.305851 9 H 9 1.4430 1.100 -1.943916 0.939405 -0.187349 10 C 10 1.9255 1.100 0.798805 -1.181750 -0.575655 11 H 11 1.4430 1.100 0.827585 -1.112980 -1.665633 12 H 12 1.4430 1.100 1.820160 -1.161648 -0.188389 13 H 13 1.4430 1.100 0.348820 -2.148414 -0.305010 14 Cl 14 1.9735 1.100 0.951843 1.705520 -0.582869 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.23D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.003168 -0.005633 0.001928 Rot= 1.000000 0.000007 -0.000007 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3743067. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 748 352. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1092 1053. Error on total polarization charges = 0.00580 SCF Done: E(RB3LYP) = -618.051568069 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013510819 0.024211119 -0.008272625 2 6 0.000017477 0.000032776 0.000000720 3 1 0.000000394 0.000001905 0.000001114 4 1 -0.000004327 -0.000000733 0.000000906 5 1 0.000002322 0.000000470 -0.000005273 6 6 0.000005063 0.000027307 -0.000015154 7 1 -0.000002653 -0.000006156 -0.000000847 8 1 0.000006820 -0.000004635 0.000001345 9 1 -0.000005382 -0.000005152 0.000001160 10 6 0.000025532 0.000024475 -0.000014539 11 1 0.000001447 0.000000811 -0.000001665 12 1 0.000002337 0.000002692 0.000001246 13 1 0.000001943 0.000005939 0.000002076 14 17 -0.013561792 -0.024290819 0.008301535 ------------------------------------------------------------------- Cartesian Forces: Max 0.024290819 RMS 0.006324635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029032422 RMS 0.003629057 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 10 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.16D-05 DEPred=-3.09D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 5.0454D-01 1.2142D-01 Trust test= 1.02D+00 RLast= 4.05D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.03177 0.04952 Eigenvalues --- 0.05428 0.05429 0.05879 0.05880 0.05880 Eigenvalues --- 0.07553 0.07559 0.15800 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17344 0.20048 0.20049 0.28925 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36163 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17214779D-03 Quartic linear search produced a step of 0.02636. Iteration 1 RMS(Cart)= 0.00013475 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85611 -0.00000 -0.00008 0.00006 -0.00002 2.85609 R2 2.85606 0.00000 -0.00008 0.00006 -0.00001 2.85605 R3 2.85609 -0.00000 -0.00008 0.00006 -0.00002 2.85607 R4 4.04401 -0.02903 0.00000 0.00000 0.00000 4.04401 R5 2.06454 0.00000 -0.00001 0.00000 -0.00000 2.06454 R6 2.06454 0.00000 -0.00001 0.00000 -0.00000 2.06453 R7 2.07889 -0.00000 0.00001 -0.00001 0.00001 2.07890 R8 2.06451 0.00000 -0.00001 0.00000 -0.00000 2.06450 R9 2.07882 -0.00000 0.00001 -0.00001 0.00001 2.07882 R10 2.06449 0.00000 -0.00001 0.00000 -0.00000 2.06449 R11 2.06457 0.00000 -0.00001 0.00001 -0.00000 2.06457 R12 2.06452 0.00000 -0.00001 0.00000 -0.00000 2.06451 R13 2.07885 -0.00000 0.00001 -0.00001 0.00001 2.07886 A1 2.00400 0.00001 0.00012 0.00002 0.00014 2.00414 A2 2.00435 0.00001 0.00012 0.00002 0.00014 2.00449 A3 1.80382 -0.00001 -0.00016 -0.00003 -0.00019 1.80364 A4 2.00416 0.00000 0.00012 0.00000 0.00012 2.00428 A5 1.80381 -0.00001 -0.00016 -0.00001 -0.00017 1.80364 A6 1.80417 -0.00001 -0.00016 -0.00001 -0.00017 1.80399 A7 1.94797 0.00000 0.00002 -0.00000 0.00001 1.94798 A8 1.94773 0.00000 0.00001 -0.00000 0.00001 1.94774 A9 1.88622 -0.00001 -0.00004 0.00001 -0.00003 1.88619 A10 1.90471 -0.00000 0.00002 0.00001 0.00003 1.90474 A11 1.88777 0.00000 -0.00001 -0.00001 -0.00001 1.88775 A12 1.88745 0.00000 -0.00001 -0.00001 -0.00001 1.88744 A13 1.94796 0.00000 0.00002 -0.00000 0.00001 1.94798 A14 1.88612 -0.00001 -0.00004 0.00001 -0.00003 1.88609 A15 1.94776 0.00000 0.00002 0.00000 0.00002 1.94778 A16 1.88749 0.00000 -0.00001 -0.00002 -0.00002 1.88746 A17 1.90482 -0.00000 0.00002 0.00001 0.00003 1.90485 A18 1.88769 0.00000 -0.00001 -0.00001 -0.00001 1.88768 A19 1.94793 0.00000 0.00001 -0.00000 0.00001 1.94794 A20 1.94794 0.00000 0.00002 0.00000 0.00002 1.94796 A21 1.88608 -0.00001 -0.00005 0.00001 -0.00004 1.88604 A22 1.90484 -0.00000 0.00002 0.00001 0.00003 1.90487 A23 1.88761 0.00000 -0.00001 -0.00001 -0.00001 1.88759 A24 1.88743 0.00000 -0.00001 -0.00001 -0.00001 1.88742 D1 -3.02101 0.00001 0.00020 0.00001 0.00021 -3.02080 D2 -0.88458 0.00001 0.00026 0.00001 0.00027 -0.88431 D3 1.18854 0.00001 0.00023 0.00001 0.00024 1.18878 D4 0.88188 -0.00001 -0.00026 -0.00004 -0.00030 0.88158 D5 3.01831 -0.00001 -0.00021 -0.00003 -0.00024 3.01807 D6 -1.19176 -0.00001 -0.00024 -0.00003 -0.00027 -1.19203 D7 -1.06986 -0.00000 -0.00003 -0.00001 -0.00004 -1.06990 D8 1.06658 0.00000 0.00002 -0.00001 0.00002 1.06660 D9 3.13969 0.00000 -0.00000 -0.00001 -0.00001 3.13968 D10 3.01891 -0.00001 -0.00021 -0.00003 -0.00025 3.01867 D11 -1.19104 -0.00001 -0.00024 -0.00005 -0.00029 -1.19133 D12 0.88232 -0.00001 -0.00027 -0.00004 -0.00031 0.88201 D13 -0.88389 0.00001 0.00025 0.00002 0.00027 -0.88362 D14 1.18934 0.00001 0.00022 0.00001 0.00023 1.18957 D15 -3.02048 0.00001 0.00020 0.00001 0.00020 -3.02028 D16 1.06775 0.00000 0.00002 -0.00000 0.00002 1.06776 D17 3.14098 -0.00000 -0.00001 -0.00002 -0.00003 3.14096 D18 -1.06884 -0.00000 -0.00003 -0.00002 -0.00005 -1.06889 D19 -3.02009 0.00001 0.00021 0.00011 0.00032 -3.01977 D20 -0.88337 0.00001 0.00027 0.00012 0.00038 -0.88298 D21 1.18976 0.00001 0.00024 0.00011 0.00035 1.19011 D22 0.88286 -0.00001 -0.00025 0.00006 -0.00020 0.88266 D23 3.01959 -0.00001 -0.00020 0.00006 -0.00013 3.01945 D24 -1.19047 -0.00001 -0.00022 0.00006 -0.00016 -1.19064 D25 -1.06857 -0.00000 -0.00002 0.00008 0.00006 -1.06851 D26 1.06816 0.00000 0.00003 0.00008 0.00012 1.06828 D27 3.14128 0.00000 0.00001 0.00008 0.00009 3.14137 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-2.280490D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5114 -DE/DX = 0.0 ! ! R4 R(1,14) 2.14 -DE/DX = -0.029 ! ! R5 R(2,3) 1.0925 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0925 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1001 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1001 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0925 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0925 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0925 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1001 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.8209 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.8409 -DE/DX = 0.0 ! ! A3 A(2,1,14) 103.3516 -DE/DX = 0.0 ! ! A4 A(6,1,10) 114.8297 -DE/DX = 0.0 ! ! A5 A(6,1,14) 103.3508 -DE/DX = 0.0 ! ! A6 A(10,1,14) 103.3713 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6102 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.5968 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.0724 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.132 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.161 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.143 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.6101 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.0667 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.5983 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1452 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.1381 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1567 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.6083 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.6087 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.0645 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.1393 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.1519 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.1418 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.0913 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -50.6825 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 68.0981 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 50.5277 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 172.9365 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -68.2829 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.2983 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.1105 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8911 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 172.9709 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -68.2416 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 50.5532 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -50.6432 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 68.1444 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -173.0608 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.1775 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.965 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.2402 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -173.0386 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -50.6132 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 68.168 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 50.5843 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 173.0097 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -68.2091 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.2243 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.2011 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9824 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048474 -0.087061 0.029712 2 6 0 -0.006550 -0.011582 1.538621 3 1 0 1.019902 -0.000365 1.912573 4 1 0 -0.533333 0.869712 1.911965 5 1 0 -0.507605 -0.905358 1.939050 6 6 0 -1.425961 0.058214 -0.574953 7 1 0 -1.382506 0.119935 -1.664831 8 1 0 -2.012502 -0.832548 -0.305400 9 1 0 -1.944838 0.937760 -0.186774 10 6 0 0.797907 -1.183443 -0.575113 11 1 0 0.826730 -1.114540 -1.665081 12 1 0 1.819230 -1.163321 -0.187770 13 1 0 0.347981 -2.150180 -0.304618 14 17 0 0.963860 1.727070 -0.590234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511378 0.000000 3 H 2.166590 1.092506 0.000000 4 H 2.166421 1.092504 1.780329 0.000000 5 H 2.127436 1.100107 1.775666 1.775463 0.000000 6 C 1.511356 2.546919 3.489049 2.764068 2.844655 7 H 2.166556 3.488934 4.310900 3.751897 3.847679 8 H 2.127312 2.845741 3.848039 3.162647 2.703252 9 H 2.166408 2.763187 3.751936 2.530155 3.159407 10 C 1.511366 2.547211 2.763610 3.489012 2.846526 11 H 2.166568 3.489209 3.752108 4.310717 3.848891 12 H 2.166553 2.764127 2.530382 3.751887 3.162920 13 H 2.127301 2.845492 3.160557 3.848337 2.704746 14 Cl 2.168000 2.914898 3.041581 3.039350 3.936009 6 7 8 9 10 6 C 0.000000 7 H 1.092489 0.000000 8 H 1.100067 1.775436 0.000000 9 H 1.092482 1.780367 1.775568 0.000000 10 C 2.547019 2.764143 2.845044 3.488978 0.000000 11 H 2.763756 2.530741 3.160616 3.752188 1.092524 12 H 3.489029 3.752276 3.847781 4.310772 1.092493 13 H 2.845515 3.161991 2.703338 3.847893 1.100083 14 Cl 2.914886 3.040243 3.935925 3.040776 2.915280 11 12 13 14 11 H 0.000000 12 H 1.780417 0.000000 13 H 1.775560 1.775421 0.000000 14 Cl 3.041191 3.041051 3.936236 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4490248 2.6061005 2.6058994 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 230.6592892845 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.048474 -0.087061 0.029712 2 C 2 1.9255 1.100 -0.006550 -0.011582 1.538621 3 H 3 1.4430 1.100 1.019902 -0.000365 1.912573 4 H 4 1.4430 1.100 -0.533333 0.869712 1.911965 5 H 5 1.4430 1.100 -0.507605 -0.905358 1.939050 6 C 6 1.9255 1.100 -1.425961 0.058214 -0.574953 7 H 7 1.4430 1.100 -1.382506 0.119935 -1.664831 8 H 8 1.4430 1.100 -2.012502 -0.832548 -0.305400 9 H 9 1.4430 1.100 -1.944838 0.937760 -0.186774 10 C 10 1.9255 1.100 0.797907 -1.183443 -0.575113 11 H 11 1.4430 1.100 0.826730 -1.114540 -1.665081 12 H 12 1.4430 1.100 1.819230 -1.163321 -0.187770 13 H 13 1.4430 1.100 0.347981 -2.150180 -0.304618 14 Cl 14 1.9735 1.100 0.963860 1.727070 -0.590234 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.27D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006545 0.011732 -0.004007 Rot= 1.000000 0.000001 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3763200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 679 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 861 631. Error on total polarization charges = 0.00587 SCF Done: E(RB3LYP) = -618.049979524 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012650912 0.022668025 -0.007744948 2 6 0.000625920 0.001118663 -0.000579390 3 1 -0.000022572 -0.000021389 0.000026583 4 1 -0.000011580 -0.000030009 0.000023841 5 1 -0.000041690 -0.000074378 -0.000207476 6 6 0.000807676 0.001114363 -0.000308288 7 1 -0.000033701 -0.000024313 0.000006231 8 1 0.000177196 -0.000090213 0.000113146 9 1 -0.000032285 -0.000034967 -0.000001685 10 6 0.000523622 0.001270832 -0.000308228 11 1 -0.000000175 -0.000036917 0.000007919 12 1 -0.000004868 -0.000038329 -0.000003698 13 1 -0.000158678 0.000105340 0.000114327 14 17 -0.014479777 -0.025926707 0.008861668 ------------------------------------------------------------------- Cartesian Forces: Max 0.025926707 RMS 0.006362784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030990114 RMS 0.003880936 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 11 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.03176 0.04952 Eigenvalues --- 0.05428 0.05429 0.05880 0.05880 0.05880 Eigenvalues --- 0.07555 0.07560 0.15800 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17344 0.20053 0.20054 0.28925 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36164 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.94412898D-05 EMin= 4.17214784D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00404777 RMS(Int)= 0.00002156 Iteration 2 RMS(Cart)= 0.00002991 RMS(Int)= 0.00001517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001517 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85609 -0.00067 0.00000 -0.00284 -0.00284 2.85325 R2 2.85605 -0.00067 0.00000 -0.00283 -0.00283 2.85321 R3 2.85607 -0.00066 0.00000 -0.00284 -0.00284 2.85323 R4 4.09693 -0.03099 0.00000 0.00000 0.00000 4.09693 R5 2.06454 -0.00001 0.00000 -0.00023 -0.00023 2.06431 R6 2.06453 -0.00001 0.00000 -0.00023 -0.00023 2.06430 R7 2.07890 0.00000 0.00000 0.00052 0.00052 2.07943 R8 2.06450 -0.00001 0.00000 -0.00023 -0.00023 2.06428 R9 2.07882 0.00000 0.00000 0.00053 0.00053 2.07935 R10 2.06449 -0.00001 0.00000 -0.00023 -0.00023 2.06426 R11 2.06457 -0.00001 0.00000 -0.00023 -0.00023 2.06434 R12 2.06451 -0.00001 0.00000 -0.00023 -0.00023 2.06429 R13 2.07886 0.00000 0.00000 0.00053 0.00053 2.07939 A1 2.00414 0.00014 0.00000 0.00451 0.00445 2.00859 A2 2.00449 0.00015 0.00000 0.00454 0.00448 2.00897 A3 1.80364 -0.00020 0.00000 -0.00609 -0.00607 1.79757 A4 2.00428 0.00015 0.00000 0.00445 0.00438 2.00866 A5 1.80364 -0.00020 0.00000 -0.00609 -0.00607 1.79757 A6 1.80399 -0.00019 0.00000 -0.00600 -0.00598 1.79801 A7 1.94798 0.00010 0.00000 0.00056 0.00056 1.94854 A8 1.94774 0.00009 0.00000 0.00052 0.00052 1.94826 A9 1.88619 -0.00036 0.00000 -0.00159 -0.00159 1.88460 A10 1.90474 -0.00003 0.00000 0.00092 0.00092 1.90566 A11 1.88775 0.00010 0.00000 -0.00024 -0.00024 1.88751 A12 1.88744 0.00010 0.00000 -0.00025 -0.00025 1.88719 A13 1.94798 0.00010 0.00000 0.00055 0.00055 1.94853 A14 1.88609 -0.00037 0.00000 -0.00166 -0.00166 1.88443 A15 1.94778 0.00010 0.00000 0.00057 0.00057 1.94835 A16 1.88746 0.00010 0.00000 -0.00026 -0.00026 1.88720 A17 1.90485 -0.00003 0.00000 0.00093 0.00093 1.90578 A18 1.88768 0.00010 0.00000 -0.00021 -0.00021 1.88747 A19 1.94794 0.00009 0.00000 0.00054 0.00054 1.94849 A20 1.94796 0.00010 0.00000 0.00059 0.00059 1.94855 A21 1.88604 -0.00037 0.00000 -0.00167 -0.00167 1.88437 A22 1.90487 -0.00003 0.00000 0.00092 0.00092 1.90579 A23 1.88759 0.00010 0.00000 -0.00024 -0.00024 1.88735 A24 1.88742 0.00010 0.00000 -0.00022 -0.00022 1.88719 D1 -3.02080 0.00024 0.00000 0.00773 0.00774 -3.01306 D2 -0.88431 0.00034 0.00000 0.00970 0.00971 -0.87460 D3 1.18878 0.00029 0.00000 0.00870 0.00871 1.19748 D4 0.88158 -0.00034 0.00000 -0.00986 -0.00986 0.87171 D5 3.01807 -0.00024 0.00000 -0.00789 -0.00790 3.01017 D6 -1.19203 -0.00029 0.00000 -0.00889 -0.00890 -1.20093 D7 -1.06990 -0.00005 0.00000 -0.00112 -0.00112 -1.07102 D8 1.06660 0.00005 0.00000 0.00085 0.00085 1.06744 D9 3.13968 -0.00000 0.00000 -0.00015 -0.00015 3.13953 D10 3.01867 -0.00024 0.00000 -0.00826 -0.00827 3.01040 D11 -1.19133 -0.00029 0.00000 -0.00930 -0.00931 -1.20064 D12 0.88201 -0.00034 0.00000 -0.01027 -0.01028 0.87173 D13 -0.88362 0.00034 0.00000 0.00937 0.00938 -0.87424 D14 1.18957 0.00028 0.00000 0.00833 0.00833 1.19791 D15 -3.02028 0.00023 0.00000 0.00736 0.00737 -3.01291 D16 1.06776 0.00005 0.00000 0.00059 0.00059 1.06836 D17 3.14096 0.00000 0.00000 -0.00045 -0.00045 3.14050 D18 -1.06889 -0.00005 0.00000 -0.00142 -0.00142 -1.07031 D19 -3.01977 0.00023 0.00000 0.00795 0.00796 -3.01182 D20 -0.88298 0.00034 0.00000 0.00996 0.00997 -0.87301 D21 1.19011 0.00029 0.00000 0.00898 0.00899 1.19910 D22 0.88266 -0.00034 0.00000 -0.00967 -0.00968 0.87299 D23 3.01945 -0.00024 0.00000 -0.00765 -0.00766 3.01179 D24 -1.19064 -0.00029 0.00000 -0.00863 -0.00864 -1.19928 D25 -1.06851 -0.00005 0.00000 -0.00084 -0.00084 -1.06935 D26 1.06828 0.00005 0.00000 0.00118 0.00118 1.06946 D27 3.14137 0.00000 0.00000 0.00019 0.00019 3.14157 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.013847 0.001800 NO RMS Displacement 0.004043 0.001200 NO Predicted change in Energy=-2.976813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052540 -0.094389 0.032230 2 6 0 -0.006203 -0.010949 1.539086 3 1 0 1.021019 0.001194 1.910528 4 1 0 -0.532469 0.871601 1.909823 5 1 0 -0.506605 -0.903308 1.944228 6 6 0 -1.426229 0.058756 -0.575380 7 1 0 -1.380083 0.121760 -1.664953 8 1 0 -2.016534 -0.830687 -0.308560 9 1 0 -1.942783 0.939124 -0.186313 10 6 0 0.798522 -1.183426 -0.575534 11 1 0 0.826783 -1.111738 -1.665216 12 1 0 1.819413 -1.160747 -0.187533 13 1 0 0.351835 -2.152667 -0.307492 14 17 0 0.959714 1.719769 -0.587769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509876 0.000000 3 H 2.165564 1.092383 0.000000 4 H 2.165369 1.092381 1.780712 0.000000 5 H 2.125150 1.100385 1.775640 1.775430 0.000000 6 C 1.509856 2.547999 3.488850 2.763287 2.849508 7 H 2.165530 3.488699 4.308583 3.749631 3.852261 8 H 2.124982 2.850824 3.852676 3.165668 2.712971 9 H 2.165393 2.762242 3.749743 2.527316 3.161703 10 C 1.509863 2.548314 2.762850 3.488793 2.851495 11 H 2.165533 3.489005 3.749973 4.308377 3.853500 12 H 2.165554 2.763353 2.527727 3.749759 3.165603 13 H 2.124956 2.850438 3.163312 3.852879 2.714418 14 Cl 2.168000 2.907214 3.032943 3.030505 3.929584 6 7 8 9 10 6 C 0.000000 7 H 1.092368 0.000000 8 H 1.100346 1.775395 0.000000 9 H 1.092359 1.780755 1.775560 0.000000 10 C 2.548044 2.763451 2.849603 3.488762 0.000000 11 H 2.762945 2.528197 3.162904 3.750158 1.092403 12 H 3.488811 3.750249 3.852023 4.308547 1.092373 13 H 2.850205 3.164689 2.712343 3.852158 1.100365 14 Cl 2.907204 3.031271 3.929482 3.032335 2.907692 11 12 13 14 11 H 0.000000 12 H 1.780804 0.000000 13 H 1.775535 1.775410 0.000000 14 Cl 3.032490 3.032597 3.929864 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4457033 2.6170970 2.6168635 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 230.8926949211 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.052540 -0.094389 0.032230 2 C 2 1.9255 1.100 -0.006203 -0.010949 1.539086 3 H 3 1.4430 1.100 1.021019 0.001194 1.910528 4 H 4 1.4430 1.100 -0.532469 0.871601 1.909823 5 H 5 1.4430 1.100 -0.506605 -0.903308 1.944228 6 C 6 1.9255 1.100 -1.426229 0.058756 -0.575380 7 H 7 1.4430 1.100 -1.380083 0.121760 -1.664953 8 H 8 1.4430 1.100 -2.016534 -0.830687 -0.308560 9 H 9 1.4430 1.100 -1.942783 0.939124 -0.186313 10 C 10 1.9255 1.100 0.798522 -1.183426 -0.575534 11 H 11 1.4430 1.100 0.826783 -1.111738 -1.665216 12 H 12 1.4430 1.100 1.819413 -1.160747 -0.187533 13 H 13 1.4430 1.100 0.351835 -2.152667 -0.307492 14 Cl 14 1.9735 1.100 0.959714 1.719769 -0.587769 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.28D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.003133 -0.005576 0.001909 Rot= 1.000000 0.000008 -0.000006 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3769923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1120 939. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1120 939. Error on total polarization charges = 0.00586 SCF Done: E(RB3LYP) = -618.050009926 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013908789 0.024927969 -0.008518837 2 6 0.000016712 0.000030868 0.000000737 3 1 0.000000132 0.000001332 0.000001262 4 1 -0.000004059 -0.000000667 0.000000893 5 1 0.000001933 0.000000232 -0.000005300 6 6 0.000005686 0.000027113 -0.000014530 7 1 -0.000002135 -0.000005388 -0.000000904 8 1 0.000006412 -0.000003864 0.000000934 9 1 -0.000005063 -0.000004837 0.000001232 10 6 0.000023927 0.000023054 -0.000013238 11 1 0.000001607 0.000000667 -0.000001626 12 1 0.000002323 0.000002115 0.000001274 13 1 0.000002135 0.000005682 0.000002069 14 17 -0.013958400 -0.025004276 0.008546036 ------------------------------------------------------------------- Cartesian Forces: Max 0.025004276 RMS 0.006511012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029884536 RMS 0.003735570 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 11 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.04D-05 DEPred=-2.98D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 5.0454D-01 1.2094D-01 Trust test= 1.02D+00 RLast= 4.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.03092 0.04940 Eigenvalues --- 0.05420 0.05421 0.05889 0.05890 0.05891 Eigenvalues --- 0.07602 0.07608 0.15794 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17319 0.20213 0.20213 0.28957 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36165 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17214518D-03 Quartic linear search produced a step of 0.02592. Iteration 1 RMS(Cart)= 0.00012981 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85325 -0.00000 -0.00007 0.00006 -0.00002 2.85324 R2 2.85321 0.00000 -0.00007 0.00006 -0.00001 2.85320 R3 2.85323 0.00000 -0.00007 0.00006 -0.00001 2.85321 R4 4.09693 -0.02988 0.00000 0.00000 0.00000 4.09693 R5 2.06431 0.00000 -0.00001 0.00000 -0.00000 2.06430 R6 2.06430 0.00000 -0.00001 0.00000 -0.00000 2.06430 R7 2.07943 -0.00000 0.00001 -0.00001 0.00001 2.07943 R8 2.06428 0.00000 -0.00001 0.00000 -0.00000 2.06427 R9 2.07935 -0.00000 0.00001 -0.00001 0.00001 2.07936 R10 2.06426 0.00000 -0.00001 0.00000 -0.00000 2.06426 R11 2.06434 0.00000 -0.00001 0.00001 -0.00000 2.06434 R12 2.06429 0.00000 -0.00001 0.00000 -0.00000 2.06428 R13 2.07939 -0.00000 0.00001 -0.00001 0.00001 2.07940 A1 2.00859 0.00001 0.00012 0.00002 0.00013 2.00872 A2 2.00897 0.00000 0.00012 0.00001 0.00012 2.00909 A3 1.79757 -0.00001 -0.00016 -0.00002 -0.00018 1.79739 A4 2.00866 0.00000 0.00011 0.00001 0.00012 2.00878 A5 1.79757 -0.00001 -0.00016 -0.00002 -0.00017 1.79740 A6 1.79801 -0.00000 -0.00016 -0.00001 -0.00017 1.79785 A7 1.94854 0.00000 0.00001 -0.00000 0.00001 1.94855 A8 1.94826 0.00000 0.00001 0.00000 0.00001 1.94828 A9 1.88460 -0.00001 -0.00004 0.00001 -0.00003 1.88456 A10 1.90566 -0.00000 0.00002 0.00001 0.00003 1.90569 A11 1.88751 0.00000 -0.00001 -0.00001 -0.00001 1.88750 A12 1.88719 0.00000 -0.00001 -0.00001 -0.00001 1.88718 A13 1.94853 0.00000 0.00001 -0.00000 0.00001 1.94854 A14 1.88443 -0.00001 -0.00004 0.00001 -0.00003 1.88440 A15 1.94835 0.00000 0.00001 0.00000 0.00002 1.94836 A16 1.88720 0.00000 -0.00001 -0.00002 -0.00002 1.88718 A17 1.90578 -0.00000 0.00002 0.00001 0.00003 1.90581 A18 1.88747 0.00000 -0.00001 -0.00001 -0.00001 1.88745 A19 1.94849 0.00000 0.00001 0.00000 0.00001 1.94850 A20 1.94855 0.00000 0.00002 0.00000 0.00002 1.94857 A21 1.88437 -0.00001 -0.00004 0.00001 -0.00003 1.88434 A22 1.90579 -0.00000 0.00002 0.00000 0.00003 1.90582 A23 1.88735 0.00000 -0.00001 -0.00001 -0.00001 1.88734 A24 1.88719 0.00000 -0.00001 -0.00001 -0.00002 1.88718 D1 -3.01306 0.00001 0.00020 -0.00000 0.00020 -3.01287 D2 -0.87460 0.00001 0.00025 0.00000 0.00026 -0.87434 D3 1.19748 0.00001 0.00023 0.00000 0.00023 1.19771 D4 0.87171 -0.00001 -0.00026 -0.00005 -0.00030 0.87141 D5 3.01017 -0.00001 -0.00020 -0.00004 -0.00025 3.00993 D6 -1.20093 -0.00001 -0.00023 -0.00004 -0.00027 -1.20120 D7 -1.07102 -0.00000 -0.00003 -0.00003 -0.00006 -1.07108 D8 1.06744 0.00000 0.00002 -0.00002 0.00000 1.06745 D9 3.13953 -0.00000 -0.00000 -0.00002 -0.00003 3.13950 D10 3.01040 -0.00001 -0.00021 -0.00005 -0.00026 3.01013 D11 -1.20064 -0.00001 -0.00024 -0.00006 -0.00030 -1.20094 D12 0.87173 -0.00001 -0.00027 -0.00006 -0.00033 0.87140 D13 -0.87424 0.00001 0.00024 -0.00000 0.00024 -0.87400 D14 1.19791 0.00001 0.00022 -0.00001 0.00020 1.19811 D15 -3.01291 0.00001 0.00019 -0.00002 0.00018 -3.01274 D16 1.06836 0.00000 0.00002 -0.00002 -0.00001 1.06835 D17 3.14050 -0.00000 -0.00001 -0.00003 -0.00005 3.14046 D18 -1.07031 -0.00000 -0.00004 -0.00003 -0.00007 -1.07039 D19 -3.01182 0.00001 0.00021 0.00009 0.00029 -3.01152 D20 -0.87301 0.00001 0.00026 0.00009 0.00035 -0.87266 D21 1.19910 0.00001 0.00023 0.00009 0.00032 1.19942 D22 0.87299 -0.00001 -0.00025 0.00004 -0.00021 0.87277 D23 3.01179 -0.00001 -0.00020 0.00004 -0.00015 3.01164 D24 -1.19928 -0.00001 -0.00022 0.00004 -0.00019 -1.19947 D25 -1.06935 -0.00000 -0.00002 0.00006 0.00004 -1.06931 D26 1.06946 0.00000 0.00003 0.00007 0.00010 1.06955 D27 3.14157 0.00000 0.00001 0.00006 0.00007 -3.14155 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000383 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-2.121304D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5099 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5099 -DE/DX = 0.0 ! ! R4 R(1,14) 2.168 -DE/DX = -0.0299 ! ! R5 R(2,3) 1.0924 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0924 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1004 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1003 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0924 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0924 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0924 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1004 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.0836 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.1055 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.9931 -DE/DX = 0.0 ! ! A4 A(6,1,10) 115.0876 -DE/DX = 0.0 ! ! A5 A(6,1,14) 102.9933 -DE/DX = 0.0 ! ! A6 A(10,1,14) 103.0185 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.643 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.6273 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.9794 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.1864 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.1465 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1281 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.6426 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.9699 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.6321 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1286 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.1931 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1439 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.6402 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.6437 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.9664 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.1939 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.1372 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.1282 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -172.6358 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -50.1109 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 68.6107 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 49.9454 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 172.4703 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -68.8081 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.3648 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.16 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8817 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 172.4831 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -68.7916 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 49.9464 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -50.0904 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 68.6349 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -172.6272 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.2123 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9376 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.3245 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -172.5644 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -50.0199 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 68.7034 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 50.0186 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 172.5631 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -68.7136 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.2692 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.2753 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -180.0014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053588 -0.096265 0.032873 2 6 0 -0.007113 -0.012588 1.539704 3 1 0 1.020136 -0.000436 1.911066 4 1 0 -0.533347 0.870013 1.910363 5 1 0 -0.507505 -0.904886 1.945002 6 6 0 -1.427203 0.057097 -0.574834 7 1 0 -1.380978 0.120157 -1.664398 8 1 0 -2.017612 -0.832315 -0.308127 9 1 0 -1.943710 0.937471 -0.185721 10 6 0 0.797624 -1.185121 -0.574987 11 1 0 0.825914 -1.113321 -1.664660 12 1 0 1.818488 -1.162407 -0.186923 13 1 0 0.351010 -2.154434 -0.307068 14 17 0 0.971724 1.741327 -0.595143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509868 0.000000 3 H 2.165566 1.092382 0.000000 4 H 2.165370 1.092380 1.780728 0.000000 5 H 2.125122 1.100389 1.775632 1.775424 0.000000 6 C 1.509849 2.548093 3.488908 2.763333 2.849706 7 H 2.165532 3.488752 4.308577 3.749623 3.852458 8 H 2.124956 2.851059 3.852889 3.165858 2.713352 9 H 2.165399 2.762265 3.749743 2.527299 3.161794 10 C 1.509855 2.548401 2.762870 3.488842 2.851707 11 H 2.165536 3.489054 3.749941 4.308363 3.853714 12 H 2.165557 2.763357 2.527667 3.749729 3.165701 13 H 2.124928 2.850671 3.163472 3.853098 2.714818 14 Cl 2.196000 2.931196 3.052404 3.049916 3.955110 6 7 8 9 10 6 C 0.000000 7 H 1.092366 0.000000 8 H 1.100350 1.775381 0.000000 9 H 1.092358 1.780773 1.775552 0.000000 10 C 2.548128 2.763489 2.849779 3.488815 0.000000 11 H 2.762994 2.528209 3.163034 3.750177 1.092403 12 H 3.488865 3.750265 3.852183 4.308552 1.092371 13 H 2.850370 3.164789 2.712631 3.852316 1.100369 14 Cl 2.931193 3.050689 3.955015 3.051814 2.931691 11 12 13 14 11 H 0.000000 12 H 1.780820 0.000000 13 H 1.775530 1.775400 0.000000 14 Cl 3.051908 3.052102 3.955405 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4454188 2.5773770 2.5771522 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 229.9603090416 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.053588 -0.096265 0.032873 2 C 2 1.9255 1.100 -0.007113 -0.012588 1.539704 3 H 3 1.4430 1.100 1.020136 -0.000436 1.911066 4 H 4 1.4430 1.100 -0.533347 0.870013 1.910363 5 H 5 1.4430 1.100 -0.507505 -0.904886 1.945002 6 C 6 1.9255 1.100 -1.427203 0.057097 -0.574834 7 H 7 1.4430 1.100 -1.380978 0.120157 -1.664398 8 H 8 1.4430 1.100 -2.017612 -0.832315 -0.308127 9 H 9 1.4430 1.100 -1.943710 0.937471 -0.185721 10 C 10 1.9255 1.100 0.797624 -1.185121 -0.574987 11 H 11 1.4430 1.100 0.825914 -1.113321 -1.664660 12 H 12 1.4430 1.100 1.818488 -1.162407 -0.186923 13 H 13 1.4430 1.100 0.351010 -2.154434 -0.307068 14 Cl 14 1.9735 1.100 0.971724 1.741327 -0.595143 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.32D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006543 0.011738 -0.004012 Rot= 1.000000 0.000001 -0.000002 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3790128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 694 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 812 730. Error on total polarization charges = 0.00593 SCF Done: E(RB3LYP) = -618.048383078 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012979364 0.023259928 -0.007948660 2 6 0.000606758 0.001084616 -0.000574342 3 1 -0.000020400 -0.000022202 0.000026033 4 1 -0.000013180 -0.000028288 0.000023298 5 1 -0.000041727 -0.000073749 -0.000200034 6 6 0.000795572 0.001081893 -0.000294836 7 1 -0.000030607 -0.000021770 0.000004047 8 1 0.000170394 -0.000088976 0.000109475 9 1 -0.000031712 -0.000032235 -0.000000448 10 6 0.000502659 0.001242920 -0.000294283 11 1 -0.000001778 -0.000036891 0.000006538 12 1 -0.000003424 -0.000035711 -0.000002185 13 1 -0.000154997 0.000099986 0.000111077 14 17 -0.014756921 -0.026429521 0.009034320 ------------------------------------------------------------------- Cartesian Forces: Max 0.026429521 RMS 0.006503434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031589637 RMS 0.003955338 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 12 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.03091 0.04940 Eigenvalues --- 0.05420 0.05421 0.05890 0.05891 0.05891 Eigenvalues --- 0.07603 0.07609 0.15794 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17319 0.20218 0.20218 0.28957 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34187 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36165 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.71094270D-05 EMin= 4.17214527D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00400486 RMS(Int)= 0.00002100 Iteration 2 RMS(Cart)= 0.00002908 RMS(Int)= 0.00001477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001477 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85324 -0.00065 0.00000 -0.00277 -0.00277 2.85047 R2 2.85320 -0.00065 0.00000 -0.00276 -0.00276 2.85044 R3 2.85321 -0.00065 0.00000 -0.00277 -0.00277 2.85044 R4 4.14984 -0.03159 0.00000 0.00000 0.00000 4.14984 R5 2.06430 -0.00001 0.00000 -0.00022 -0.00022 2.06408 R6 2.06430 -0.00001 0.00000 -0.00022 -0.00022 2.06408 R7 2.07943 0.00000 0.00000 0.00052 0.00052 2.07995 R8 2.06427 -0.00001 0.00000 -0.00022 -0.00022 2.06405 R9 2.07936 0.00001 0.00000 0.00053 0.00053 2.07988 R10 2.06426 -0.00001 0.00000 -0.00022 -0.00022 2.06403 R11 2.06434 -0.00001 0.00000 -0.00022 -0.00022 2.06412 R12 2.06428 -0.00001 0.00000 -0.00022 -0.00022 2.06406 R13 2.07940 0.00000 0.00000 0.00053 0.00053 2.07993 A1 2.00872 0.00014 0.00000 0.00436 0.00430 2.01302 A2 2.00909 0.00014 0.00000 0.00438 0.00432 2.01341 A3 1.79739 -0.00019 0.00000 -0.00602 -0.00600 1.79139 A4 2.00878 0.00014 0.00000 0.00429 0.00423 2.01301 A5 1.79740 -0.00019 0.00000 -0.00602 -0.00600 1.79140 A6 1.79785 -0.00019 0.00000 -0.00593 -0.00591 1.79194 A7 1.94855 0.00009 0.00000 0.00054 0.00054 1.94909 A8 1.94828 0.00009 0.00000 0.00050 0.00050 1.94878 A9 1.88456 -0.00035 0.00000 -0.00154 -0.00154 1.88302 A10 1.90569 -0.00003 0.00000 0.00092 0.00091 1.90660 A11 1.88750 0.00010 0.00000 -0.00024 -0.00024 1.88725 A12 1.88718 0.00010 0.00000 -0.00025 -0.00025 1.88693 A13 1.94854 0.00009 0.00000 0.00053 0.00053 1.94907 A14 1.88440 -0.00035 0.00000 -0.00160 -0.00160 1.88280 A15 1.94836 0.00009 0.00000 0.00056 0.00056 1.94892 A16 1.88718 0.00010 0.00000 -0.00027 -0.00027 1.88691 A17 1.90581 -0.00003 0.00000 0.00092 0.00092 1.90673 A18 1.88745 0.00010 0.00000 -0.00021 -0.00021 1.88724 A19 1.94850 0.00009 0.00000 0.00053 0.00053 1.94904 A20 1.94857 0.00010 0.00000 0.00057 0.00057 1.94914 A21 1.88434 -0.00035 0.00000 -0.00163 -0.00163 1.88271 A22 1.90582 -0.00003 0.00000 0.00092 0.00092 1.90674 A23 1.88734 0.00010 0.00000 -0.00025 -0.00025 1.88709 A24 1.88718 0.00010 0.00000 -0.00022 -0.00022 1.88695 D1 -3.01287 0.00023 0.00000 0.00771 0.00772 -3.00515 D2 -0.87434 0.00033 0.00000 0.00965 0.00966 -0.86469 D3 1.19771 0.00028 0.00000 0.00867 0.00867 1.20638 D4 0.87141 -0.00033 0.00000 -0.00982 -0.00983 0.86158 D5 3.00993 -0.00023 0.00000 -0.00788 -0.00789 3.00204 D6 -1.20120 -0.00028 0.00000 -0.00887 -0.00888 -1.21008 D7 -1.07108 -0.00005 0.00000 -0.00111 -0.00111 -1.07219 D8 1.06745 0.00005 0.00000 0.00083 0.00083 1.06827 D9 3.13950 -0.00000 0.00000 -0.00016 -0.00016 3.13934 D10 3.01013 -0.00023 0.00000 -0.00837 -0.00838 3.00176 D11 -1.20094 -0.00028 0.00000 -0.00940 -0.00941 -1.21035 D12 0.87140 -0.00033 0.00000 -0.01035 -0.01035 0.86105 D13 -0.87400 0.00032 0.00000 0.00920 0.00921 -0.86480 D14 1.19811 0.00028 0.00000 0.00817 0.00818 1.20628 D15 -3.01274 0.00023 0.00000 0.00722 0.00723 -3.00551 D16 1.06835 0.00005 0.00000 0.00045 0.00045 1.06880 D17 3.14046 0.00000 0.00000 -0.00058 -0.00058 3.13988 D18 -1.07039 -0.00005 0.00000 -0.00153 -0.00153 -1.07191 D19 -3.01152 0.00023 0.00000 0.00783 0.00784 -3.00369 D20 -0.87266 0.00032 0.00000 0.00982 0.00983 -0.86283 D21 1.19942 0.00028 0.00000 0.00885 0.00886 1.20828 D22 0.87277 -0.00033 0.00000 -0.00973 -0.00974 0.86303 D23 3.01164 -0.00023 0.00000 -0.00775 -0.00775 3.00389 D24 -1.19947 -0.00028 0.00000 -0.00871 -0.00872 -1.20819 D25 -1.06931 -0.00005 0.00000 -0.00093 -0.00093 -1.07024 D26 1.06955 0.00005 0.00000 0.00106 0.00106 1.07061 D27 -3.14155 0.00000 0.00000 0.00009 0.00009 -3.14146 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.013677 0.001800 NO RMS Displacement 0.004000 0.001200 NO Predicted change in Energy=-2.859977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057606 -0.103503 0.035362 2 6 0 -0.006778 -0.011974 1.540128 3 1 0 1.021234 0.001068 1.908998 4 1 0 -0.532493 0.871874 1.908196 5 1 0 -0.506524 -0.902832 1.950111 6 6 0 -1.427434 0.057627 -0.575244 7 1 0 -1.378507 0.122072 -1.664493 8 1 0 -2.021550 -0.830507 -0.311377 9 1 0 -1.941688 0.938744 -0.185163 10 6 0 0.798194 -1.185097 -0.575371 11 1 0 0.825841 -1.110616 -1.664765 12 1 0 1.818649 -1.159788 -0.186715 13 1 0 0.354863 -2.156881 -0.309804 14 17 0 0.967640 1.734105 -0.592716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508404 0.000000 3 H 2.164565 1.092265 0.000000 4 H 2.164344 1.092262 1.781115 0.000000 5 H 2.122903 1.100664 1.775604 1.775391 0.000000 6 C 1.508388 2.549100 3.488644 2.762498 2.854467 7 H 2.164526 3.488439 4.306185 3.747272 3.856961 8 H 2.122696 2.856112 3.857475 3.168895 2.723025 9 H 2.164411 2.761227 3.747486 2.524372 3.163937 10 C 1.508388 2.549419 2.762032 3.488547 2.856575 11 H 2.164530 3.488783 3.747772 4.305971 3.858199 12 H 2.164576 2.762544 2.524969 3.747555 3.168356 13 H 2.122648 2.855462 3.166051 3.857497 2.724306 14 Cl 2.196000 2.923578 3.043823 3.041118 3.948743 6 7 8 9 10 6 C 0.000000 7 H 1.092250 0.000000 8 H 1.100628 1.775341 0.000000 9 H 1.092240 1.781163 1.775544 0.000000 10 C 2.549076 2.762771 2.854187 3.488541 0.000000 11 H 2.762082 2.525603 3.165083 3.748109 1.092287 12 H 3.488569 3.748173 3.856306 4.306272 1.092256 13 H 2.855011 3.167551 2.721509 3.856498 1.100651 14 Cl 2.923570 3.041670 3.948625 3.043499 2.924168 11 12 13 14 11 H 0.000000 12 H 1.781212 0.000000 13 H 1.775502 1.775391 0.000000 14 Cl 3.043327 3.043628 3.949090 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4423407 2.5880960 2.5878376 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 230.1902630338 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.057606 -0.103503 0.035362 2 C 2 1.9255 1.100 -0.006778 -0.011974 1.540128 3 H 3 1.4430 1.100 1.021234 0.001068 1.908998 4 H 4 1.4430 1.100 -0.532493 0.871874 1.908196 5 H 5 1.4430 1.100 -0.506524 -0.902832 1.950111 6 C 6 1.9255 1.100 -1.427434 0.057627 -0.575244 7 H 7 1.4430 1.100 -1.378507 0.122072 -1.664493 8 H 8 1.4430 1.100 -2.021550 -0.830507 -0.311377 9 H 9 1.4430 1.100 -1.941688 0.938744 -0.185163 10 C 10 1.9255 1.100 0.798194 -1.185097 -0.575371 11 H 11 1.4430 1.100 0.825841 -1.110616 -1.664765 12 H 12 1.4430 1.100 1.818649 -1.159788 -0.186715 13 H 13 1.4430 1.100 0.354863 -2.156881 -0.309804 14 Cl 14 1.9735 1.100 0.967640 1.734105 -0.592716 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.32D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.003093 -0.005514 0.001884 Rot= 1.000000 0.000009 -0.000005 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3810387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1111 1091. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 885 619. Error on total polarization charges = 0.00591 SCF Done: E(RB3LYP) = -618.048412286 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014209145 0.025469847 -0.008705153 2 6 0.000015442 0.000028500 0.000000662 3 1 -0.000000193 0.000000667 0.000001467 4 1 -0.000004163 -0.000001137 0.000000956 5 1 0.000001157 0.000000079 -0.000005278 6 6 0.000006320 0.000027028 -0.000013974 7 1 -0.000001160 -0.000004030 -0.000001191 8 1 0.000005979 -0.000002803 0.000000254 9 1 -0.000004410 -0.000003972 0.000000958 10 6 0.000022730 0.000021918 -0.000012668 11 1 0.000001442 0.000000199 -0.000001281 12 1 0.000002614 0.000001721 0.000001369 13 1 0.000002087 0.000005285 0.000001860 14 17 -0.014256989 -0.025543303 0.008732018 ------------------------------------------------------------------- Cartesian Forces: Max 0.025543303 RMS 0.006651828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030528187 RMS 0.003816026 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 12 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-05 DEPred=-2.86D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 5.0454D-01 1.2030D-01 Trust test= 1.02D+00 RLast= 4.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.03008 0.04928 Eigenvalues --- 0.05412 0.05413 0.05899 0.05900 0.05901 Eigenvalues --- 0.07650 0.07656 0.15788 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17296 0.20377 0.20378 0.28990 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34188 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36166 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17214343D-03 Quartic linear search produced a step of 0.02578. Iteration 1 RMS(Cart)= 0.00012675 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85047 -0.00000 -0.00007 0.00006 -0.00001 2.85046 R2 2.85044 0.00000 -0.00007 0.00006 -0.00001 2.85043 R3 2.85044 0.00000 -0.00007 0.00006 -0.00001 2.85043 R4 4.14984 -0.03053 0.00000 0.00000 -0.00000 4.14984 R5 2.06408 0.00000 -0.00001 0.00000 -0.00000 2.06408 R6 2.06408 0.00000 -0.00001 0.00000 -0.00000 2.06407 R7 2.07995 -0.00000 0.00001 -0.00001 0.00001 2.07996 R8 2.06405 0.00000 -0.00001 0.00000 -0.00000 2.06405 R9 2.07988 -0.00000 0.00001 -0.00001 0.00001 2.07989 R10 2.06403 0.00000 -0.00001 0.00000 -0.00000 2.06403 R11 2.06412 0.00000 -0.00001 0.00000 -0.00000 2.06412 R12 2.06406 0.00000 -0.00001 0.00000 -0.00000 2.06406 R13 2.07993 -0.00000 0.00001 -0.00001 0.00001 2.07994 A1 2.01302 0.00000 0.00011 0.00002 0.00013 2.01315 A2 2.01341 0.00000 0.00011 0.00001 0.00012 2.01353 A3 1.79139 -0.00001 -0.00015 -0.00002 -0.00017 1.79122 A4 2.01301 0.00000 0.00011 0.00001 0.00012 2.01313 A5 1.79140 -0.00001 -0.00015 -0.00002 -0.00018 1.79122 A6 1.79194 -0.00000 -0.00015 -0.00001 -0.00016 1.79178 A7 1.94909 0.00000 0.00001 -0.00000 0.00001 1.94910 A8 1.94878 0.00000 0.00001 -0.00000 0.00001 1.94879 A9 1.88302 -0.00001 -0.00004 0.00001 -0.00003 1.88299 A10 1.90660 -0.00000 0.00002 0.00000 0.00003 1.90663 A11 1.88725 0.00000 -0.00001 -0.00001 -0.00001 1.88724 A12 1.88693 0.00000 -0.00001 -0.00001 -0.00001 1.88691 A13 1.94907 0.00000 0.00001 -0.00000 0.00001 1.94908 A14 1.88280 -0.00001 -0.00004 0.00002 -0.00002 1.88277 A15 1.94892 0.00000 0.00001 0.00000 0.00002 1.94894 A16 1.88691 0.00000 -0.00001 -0.00001 -0.00002 1.88689 A17 1.90673 -0.00000 0.00002 0.00001 0.00003 1.90676 A18 1.88724 0.00000 -0.00001 -0.00001 -0.00001 1.88722 A19 1.94904 0.00000 0.00001 0.00000 0.00002 1.94905 A20 1.94914 0.00000 0.00001 0.00000 0.00002 1.94915 A21 1.88271 -0.00001 -0.00004 0.00001 -0.00003 1.88268 A22 1.90674 -0.00000 0.00002 0.00000 0.00003 1.90677 A23 1.88709 0.00000 -0.00001 -0.00001 -0.00001 1.88707 A24 1.88695 0.00000 -0.00001 -0.00001 -0.00002 1.88693 D1 -3.00515 0.00001 0.00020 0.00002 0.00022 -3.00493 D2 -0.86469 0.00001 0.00025 0.00002 0.00027 -0.86442 D3 1.20638 0.00001 0.00022 0.00002 0.00024 1.20663 D4 0.86158 -0.00001 -0.00025 -0.00003 -0.00028 0.86129 D5 3.00204 -0.00001 -0.00020 -0.00003 -0.00023 3.00181 D6 -1.21008 -0.00001 -0.00023 -0.00003 -0.00026 -1.21034 D7 -1.07219 -0.00000 -0.00003 -0.00001 -0.00004 -1.07223 D8 1.06827 0.00000 0.00002 -0.00001 0.00001 1.06828 D9 3.13934 -0.00000 -0.00000 -0.00001 -0.00001 3.13933 D10 3.00176 -0.00001 -0.00022 -0.00006 -0.00027 3.00149 D11 -1.21035 -0.00001 -0.00024 -0.00006 -0.00031 -1.21065 D12 0.86105 -0.00001 -0.00027 -0.00006 -0.00033 0.86072 D13 -0.86480 0.00001 0.00024 -0.00001 0.00023 -0.86457 D14 1.20628 0.00001 0.00021 -0.00002 0.00019 1.20648 D15 -3.00551 0.00001 0.00019 -0.00002 0.00017 -3.00534 D16 1.06880 0.00000 0.00001 -0.00003 -0.00001 1.06879 D17 3.13988 0.00000 -0.00001 -0.00003 -0.00005 3.13983 D18 -1.07191 -0.00000 -0.00004 -0.00003 -0.00007 -1.07198 D19 -3.00369 0.00001 0.00020 0.00001 0.00021 -3.00347 D20 -0.86283 0.00001 0.00025 0.00001 0.00027 -0.86256 D21 1.20828 0.00001 0.00023 0.00001 0.00024 1.20852 D22 0.86303 -0.00001 -0.00025 -0.00004 -0.00029 0.86274 D23 3.00389 -0.00001 -0.00020 -0.00004 -0.00024 3.00365 D24 -1.20819 -0.00001 -0.00022 -0.00004 -0.00027 -1.20845 D25 -1.07024 -0.00000 -0.00002 -0.00002 -0.00004 -1.07028 D26 1.07061 0.00000 0.00003 -0.00001 0.00002 1.07063 D27 -3.14146 -0.00000 0.00000 -0.00002 -0.00002 -3.14148 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-2.013713D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5084 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5084 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5084 -DE/DX = 0.0 ! ! R4 R(1,14) 2.196 -DE/DX = -0.0305 ! ! R5 R(2,3) 1.0923 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0923 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1007 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1006 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0922 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0923 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0923 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1007 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.3376 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.3602 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.6393 -DE/DX = 0.0 ! ! A4 A(6,1,10) 115.3368 -DE/DX = 0.0 ! ! A5 A(6,1,14) 102.6394 -DE/DX = 0.0 ! ! A6 A(10,1,14) 102.6704 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6746 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.6569 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.8891 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.2404 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.1317 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.113 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.6735 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.8763 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.6649 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.112 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.2476 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1308 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.6715 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.6772 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.8712 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.2481 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.122 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.1144 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -172.1823 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -49.543 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 69.1207 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 49.3647 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 172.004 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -69.3324 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.4319 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.2075 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8711 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 171.988 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -69.3479 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 49.3343 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -49.5491 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 69.115 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -172.2029 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.2377 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9018 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.416 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -172.0985 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -49.4366 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 69.2295 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 49.4482 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 172.11 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -69.2239 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.3204 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.3415 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9924 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058654 -0.105378 0.036004 2 6 0 -0.007696 -0.013622 1.540744 3 1 0 1.020342 -0.000560 1.909537 4 1 0 -0.533390 0.870268 1.908736 5 1 0 -0.507422 -0.904427 1.950877 6 6 0 -1.428403 0.055979 -0.574702 7 1 0 -1.379388 0.120494 -1.663941 8 1 0 -2.022629 -0.832122 -0.310960 9 1 0 -1.942607 0.937101 -0.184569 10 6 0 0.797295 -1.186795 -0.574820 11 1 0 0.824913 -1.112252 -1.664209 12 1 0 1.817743 -1.161405 -0.186156 13 1 0 0.354080 -2.158653 -0.309312 14 17 0 0.979656 1.755666 -0.600081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508396 0.000000 3 H 2.164565 1.092264 0.000000 4 H 2.164344 1.092261 1.781130 0.000000 5 H 2.122878 1.100667 1.775598 1.775384 0.000000 6 C 1.508380 2.549189 3.488695 2.762531 2.854669 7 H 2.164525 3.488485 4.306170 3.747251 3.857161 8 H 2.122673 2.856345 3.857690 3.169072 2.723415 9 H 2.164416 2.761243 3.747473 2.524339 3.164034 10 C 1.508382 2.549501 2.762052 3.488593 2.856775 11 H 2.164535 3.488832 3.747761 4.305962 3.858388 12 H 2.164581 2.762574 2.524943 3.747545 3.168492 13 H 2.122624 2.855652 3.166159 3.857681 2.724651 14 Cl 2.224000 2.947605 3.063359 3.060621 3.974278 6 7 8 9 10 6 C 0.000000 7 H 1.092248 0.000000 8 H 1.100631 1.775329 0.000000 9 H 1.092239 1.781180 1.775536 0.000000 10 C 2.549161 2.762813 2.854363 3.488595 0.000000 11 H 2.762105 2.525591 3.165163 3.748113 1.092286 12 H 3.488618 3.748168 3.856483 4.306270 1.092254 13 H 2.855218 3.167718 2.721844 3.856686 1.100654 14 Cl 2.947597 3.061156 3.974161 3.063057 2.948216 11 12 13 14 11 H 0.000000 12 H 1.781227 0.000000 13 H 1.775495 1.775382 0.000000 14 Cl 3.062886 3.063173 3.974643 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4420661 2.5489251 2.5486777 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 229.2709017306 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.058654 -0.105378 0.036004 2 C 2 1.9255 1.100 -0.007696 -0.013622 1.540744 3 H 3 1.4430 1.100 1.020342 -0.000560 1.909537 4 H 4 1.4430 1.100 -0.533390 0.870268 1.908736 5 H 5 1.4430 1.100 -0.507422 -0.904427 1.950877 6 C 6 1.9255 1.100 -1.428403 0.055979 -0.574702 7 H 7 1.4430 1.100 -1.379388 0.120494 -1.663941 8 H 8 1.4430 1.100 -2.022629 -0.832122 -0.310960 9 H 9 1.4430 1.100 -1.942607 0.937101 -0.184569 10 C 10 1.9255 1.100 0.797295 -1.186795 -0.574820 11 H 11 1.4430 1.100 0.824913 -1.112252 -1.664209 12 H 12 1.4430 1.100 1.817743 -1.161405 -0.186156 13 H 13 1.4430 1.100 0.354080 -2.158653 -0.309312 14 Cl 14 1.9735 1.100 0.979656 1.755666 -0.600081 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.36D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006544 0.011739 -0.004010 Rot= 1.000000 -0.000000 -0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3830700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 698 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-15 for 714 224. Error on total polarization charges = 0.00599 SCF Done: E(RB3LYP) = -618.046757402 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013225338 0.023703839 -0.008102124 2 6 0.000587808 0.001050893 -0.000568839 3 1 -0.000018509 -0.000023416 0.000025868 4 1 -0.000014706 -0.000026326 0.000023117 5 1 -0.000041912 -0.000072993 -0.000192841 6 6 0.000782331 0.001046967 -0.000280559 7 1 -0.000028132 -0.000020106 0.000001857 8 1 0.000163768 -0.000087015 0.000105229 9 1 -0.000031425 -0.000029378 0.000000569 10 6 0.000481168 0.001213917 -0.000280209 11 1 -0.000002644 -0.000036153 0.000004881 12 1 -0.000003221 -0.000034254 0.000000220 13 1 -0.000151177 0.000094939 0.000107652 14 17 -0.014948687 -0.026780915 0.009155178 ------------------------------------------------------------------- Cartesian Forces: Max 0.026780915 RMS 0.006605210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032007779 RMS 0.004007125 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 13 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.03008 0.04928 Eigenvalues --- 0.05412 0.05413 0.05899 0.05901 0.05901 Eigenvalues --- 0.07651 0.07658 0.15788 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17296 0.20382 0.20382 0.28990 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34188 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36166 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.46258403D-05 EMin= 4.17214347D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00395217 RMS(Int)= 0.00002037 Iteration 2 RMS(Cart)= 0.00002814 RMS(Int)= 0.00001432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001432 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85046 -0.00064 0.00000 -0.00269 -0.00269 2.84776 R2 2.85043 -0.00064 0.00000 -0.00269 -0.00269 2.84774 R3 2.85043 -0.00064 0.00000 -0.00270 -0.00270 2.84773 R4 4.20275 -0.03201 0.00000 0.00000 -0.00000 4.20275 R5 2.06408 -0.00001 0.00000 -0.00021 -0.00021 2.06387 R6 2.06407 -0.00001 0.00000 -0.00021 -0.00021 2.06386 R7 2.07996 0.00001 0.00000 0.00052 0.00052 2.08048 R8 2.06405 -0.00000 0.00000 -0.00021 -0.00021 2.06384 R9 2.07989 0.00001 0.00000 0.00052 0.00052 2.08041 R10 2.06403 -0.00001 0.00000 -0.00021 -0.00021 2.06382 R11 2.06412 -0.00001 0.00000 -0.00021 -0.00021 2.06391 R12 2.06406 -0.00001 0.00000 -0.00021 -0.00021 2.06385 R13 2.07994 0.00001 0.00000 0.00053 0.00053 2.08046 A1 2.01315 0.00013 0.00000 0.00421 0.00415 2.01729 A2 2.01353 0.00013 0.00000 0.00421 0.00415 2.01768 A3 1.79122 -0.00018 0.00000 -0.00593 -0.00591 1.78530 A4 2.01313 0.00013 0.00000 0.00414 0.00407 2.01720 A5 1.79122 -0.00018 0.00000 -0.00593 -0.00591 1.78531 A6 1.79178 -0.00018 0.00000 -0.00585 -0.00583 1.78594 A7 1.94910 0.00009 0.00000 0.00052 0.00052 1.94962 A8 1.94879 0.00008 0.00000 0.00049 0.00049 1.94928 A9 1.88299 -0.00034 0.00000 -0.00150 -0.00150 1.88149 A10 1.90663 -0.00002 0.00000 0.00091 0.00091 1.90754 A11 1.88724 0.00009 0.00000 -0.00025 -0.00025 1.88699 A12 1.88691 0.00009 0.00000 -0.00026 -0.00026 1.88666 A13 1.94908 0.00009 0.00000 0.00051 0.00050 1.94959 A14 1.88277 -0.00034 0.00000 -0.00155 -0.00155 1.88122 A15 1.94894 0.00009 0.00000 0.00054 0.00054 1.94948 A16 1.88689 0.00010 0.00000 -0.00027 -0.00027 1.88662 A17 1.90676 -0.00002 0.00000 0.00091 0.00091 1.90767 A18 1.88722 0.00009 0.00000 -0.00022 -0.00022 1.88700 A19 1.94905 0.00009 0.00000 0.00052 0.00052 1.94957 A20 1.94915 0.00009 0.00000 0.00054 0.00054 1.94969 A21 1.88268 -0.00034 0.00000 -0.00158 -0.00158 1.88110 A22 1.90677 -0.00002 0.00000 0.00091 0.00091 1.90768 A23 1.88707 0.00009 0.00000 -0.00026 -0.00026 1.88681 A24 1.88693 0.00009 0.00000 -0.00023 -0.00023 1.88670 D1 -3.00493 0.00022 0.00000 0.00765 0.00766 -2.99727 D2 -0.86442 0.00032 0.00000 0.00957 0.00957 -0.85484 D3 1.20663 0.00027 0.00000 0.00860 0.00861 1.21523 D4 0.86129 -0.00032 0.00000 -0.00978 -0.00979 0.85150 D5 3.00181 -0.00022 0.00000 -0.00787 -0.00787 2.99393 D6 -1.21034 -0.00027 0.00000 -0.00883 -0.00884 -1.21918 D7 -1.07223 -0.00005 0.00000 -0.00111 -0.00111 -1.07334 D8 1.06828 0.00005 0.00000 0.00080 0.00080 1.06909 D9 3.13933 -0.00000 0.00000 -0.00016 -0.00016 3.13916 D10 3.00149 -0.00022 0.00000 -0.00843 -0.00843 2.99305 D11 -1.21065 -0.00027 0.00000 -0.00944 -0.00945 -1.22011 D12 0.86072 -0.00032 0.00000 -0.01037 -0.01038 0.85034 D13 -0.86457 0.00031 0.00000 0.00903 0.00904 -0.85553 D14 1.20648 0.00027 0.00000 0.00802 0.00802 1.21450 D15 -3.00534 0.00022 0.00000 0.00709 0.00710 -2.99824 D16 1.06879 0.00005 0.00000 0.00034 0.00034 1.06912 D17 3.13983 -0.00000 0.00000 -0.00068 -0.00068 3.13915 D18 -1.07198 -0.00005 0.00000 -0.00161 -0.00161 -1.07359 D19 -3.00347 0.00022 0.00000 0.00775 0.00776 -2.99572 D20 -0.86256 0.00031 0.00000 0.00971 0.00972 -0.85285 D21 1.20852 0.00027 0.00000 0.00875 0.00876 1.21728 D22 0.86274 -0.00032 0.00000 -0.00971 -0.00972 0.85302 D23 3.00365 -0.00022 0.00000 -0.00775 -0.00776 2.99589 D24 -1.20845 -0.00027 0.00000 -0.00871 -0.00872 -1.21717 D25 -1.07028 -0.00005 0.00000 -0.00097 -0.00097 -1.07125 D26 1.07063 0.00005 0.00000 0.00099 0.00099 1.07162 D27 -3.14148 0.00000 0.00000 0.00003 0.00003 -3.14144 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.013474 0.001800 NO RMS Displacement 0.003948 0.001200 NO Predicted change in Energy=-2.735520D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062617 -0.112508 0.038456 2 6 0 -0.007368 -0.013023 1.541124 3 1 0 1.021424 0.000882 1.907444 4 1 0 -0.532537 0.872103 1.906552 5 1 0 -0.506459 -0.902370 1.955900 6 6 0 -1.428605 0.056491 -0.575092 7 1 0 -1.376893 0.122458 -1.664007 8 1 0 -2.026470 -0.830368 -0.314263 9 1 0 -1.940629 0.938287 -0.183931 10 6 0 0.797822 -1.186761 -0.575169 11 1 0 0.824762 -1.109614 -1.664283 12 1 0 1.817866 -1.158772 -0.185936 13 1 0 0.357901 -2.161050 -0.311950 14 17 0 0.975644 1.748539 -0.597700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506971 0.000000 3 H 2.163590 1.092152 0.000000 4 H 2.163346 1.092149 1.781522 0.000000 5 H 2.120724 1.100940 1.775567 1.775351 0.000000 6 C 1.506958 2.550121 3.488369 2.761651 2.859316 7 H 2.163541 3.488097 4.303716 3.744836 3.861562 8 H 2.120484 2.861344 3.862203 3.172107 2.732994 9 H 2.163459 2.760128 3.745175 2.521353 3.166029 10 C 1.506954 2.550429 2.761134 3.488225 2.861527 11 H 2.163558 3.488494 3.745546 4.303525 3.862749 12 H 2.163617 2.761695 2.522173 3.745311 3.171072 13 H 2.120411 2.860301 3.168583 3.861949 2.733960 14 Cl 2.224000 2.940065 3.054857 3.051890 3.967975 6 7 8 9 10 6 C 0.000000 7 H 1.092136 0.000000 8 H 1.100906 1.775285 0.000000 9 H 1.092126 1.781572 1.775527 0.000000 10 C 2.550029 2.762066 2.858620 3.488267 0.000000 11 H 2.761123 2.522952 3.167027 3.746029 1.092176 12 H 3.488249 3.746029 3.860471 4.303946 1.092143 13 H 2.859779 3.170486 2.730558 3.860767 1.100933 14 Cl 2.940060 3.052144 3.967844 3.054892 2.940767 11 12 13 14 11 H 0.000000 12 H 1.781624 0.000000 13 H 1.775467 1.775370 0.000000 14 Cl 3.054407 3.054725 3.968393 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4392352 2.5593473 2.5590695 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 229.4969860309 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.062617 -0.112508 0.038456 2 C 2 1.9255 1.100 -0.007368 -0.013023 1.541124 3 H 3 1.4430 1.100 1.021424 0.000882 1.907444 4 H 4 1.4430 1.100 -0.532537 0.872103 1.906552 5 H 5 1.4430 1.100 -0.506459 -0.902370 1.955900 6 C 6 1.9255 1.100 -1.428605 0.056491 -0.575092 7 H 7 1.4430 1.100 -1.376893 0.122458 -1.664007 8 H 8 1.4430 1.100 -2.026470 -0.830368 -0.314263 9 H 9 1.4430 1.100 -1.940629 0.938287 -0.183931 10 C 10 1.9255 1.100 0.797822 -1.186761 -0.575169 11 H 11 1.4430 1.100 0.824762 -1.109614 -1.664283 12 H 12 1.4430 1.100 1.817866 -1.158772 -0.185936 13 H 13 1.4430 1.100 0.357901 -2.161050 -0.311950 14 Cl 14 1.9735 1.100 0.975644 1.748539 -0.597700 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.37D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.003046 -0.005438 0.001854 Rot= 1.000000 0.000011 -0.000005 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3837483. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 356. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 722 256. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 496. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1120 1042. Error on total polarization charges = 0.00597 SCF Done: E(RB3LYP) = -618.046785354 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014426262 0.025861714 -0.008840360 2 6 0.000014305 0.000026820 0.000000580 3 1 -0.000000770 -0.000000166 0.000001852 4 1 -0.000004188 -0.000001345 0.000000995 5 1 0.000000161 -0.000000095 -0.000005002 6 6 0.000006957 0.000026611 -0.000013252 7 1 0.000000088 -0.000002395 -0.000001779 8 1 0.000005297 -0.000001694 -0.000000710 9 1 -0.000003530 -0.000002914 0.000000454 10 6 0.000021699 0.000021038 -0.000012226 11 1 0.000001626 0.000000061 -0.000000870 12 1 0.000002552 0.000001291 0.000001677 13 1 0.000001827 0.000004781 0.000001492 14 17 -0.014472284 -0.025933708 0.008867148 ------------------------------------------------------------------- Cartesian Forces: Max 0.025933708 RMS 0.006753713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030994041 RMS 0.003874258 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 13 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.80D-05 DEPred=-2.74D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 5.0454D-01 1.1938D-01 Trust test= 1.02D+00 RLast= 3.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.02924 0.04917 Eigenvalues --- 0.05404 0.05406 0.05908 0.05910 0.05911 Eigenvalues --- 0.07696 0.07703 0.15782 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17279 0.20541 0.20542 0.29024 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34188 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36167 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17210976D-03 Quartic linear search produced a step of 0.02626. Iteration 1 RMS(Cart)= 0.00013487 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84776 0.00000 -0.00007 0.00006 -0.00001 2.84775 R2 2.84774 -0.00000 -0.00007 0.00006 -0.00001 2.84772 R3 2.84773 0.00000 -0.00007 0.00006 -0.00001 2.84772 R4 4.20275 -0.03099 -0.00000 0.00000 -0.00000 4.20275 R5 2.06387 0.00000 -0.00001 0.00000 -0.00000 2.06387 R6 2.06386 0.00000 -0.00001 0.00000 -0.00000 2.06386 R7 2.08048 -0.00000 0.00001 -0.00001 0.00001 2.08048 R8 2.06384 0.00000 -0.00001 0.00000 -0.00000 2.06384 R9 2.08041 -0.00000 0.00001 -0.00001 0.00001 2.08042 R10 2.06382 0.00000 -0.00001 0.00000 -0.00000 2.06382 R11 2.06391 0.00000 -0.00001 0.00000 -0.00000 2.06391 R12 2.06385 0.00000 -0.00001 0.00000 -0.00000 2.06385 R13 2.08046 -0.00000 0.00001 -0.00001 0.00001 2.08047 A1 2.01729 0.00000 0.00011 0.00002 0.00012 2.01742 A2 2.01768 0.00000 0.00011 0.00001 0.00011 2.01780 A3 1.78530 -0.00001 -0.00016 -0.00002 -0.00018 1.78513 A4 2.01720 0.00000 0.00011 0.00002 0.00012 2.01732 A5 1.78531 -0.00001 -0.00016 -0.00002 -0.00018 1.78513 A6 1.78594 -0.00000 -0.00015 -0.00001 -0.00016 1.78578 A7 1.94962 0.00000 0.00001 -0.00000 0.00001 1.94963 A8 1.94928 0.00000 0.00001 -0.00000 0.00001 1.94929 A9 1.88149 -0.00001 -0.00004 0.00002 -0.00002 1.88147 A10 1.90754 -0.00000 0.00002 0.00000 0.00002 1.90757 A11 1.88699 0.00000 -0.00001 -0.00001 -0.00001 1.88698 A12 1.88666 0.00000 -0.00001 -0.00001 -0.00001 1.88665 A13 1.94959 0.00000 0.00001 -0.00001 0.00001 1.94959 A14 1.88122 -0.00001 -0.00004 0.00002 -0.00002 1.88120 A15 1.94948 0.00000 0.00001 -0.00000 0.00001 1.94949 A16 1.88662 0.00000 -0.00001 -0.00001 -0.00002 1.88660 A17 1.90767 -0.00000 0.00002 0.00000 0.00003 1.90769 A18 1.88700 0.00000 -0.00001 -0.00001 -0.00001 1.88699 A19 1.94957 0.00000 0.00001 0.00000 0.00001 1.94959 A20 1.94969 0.00000 0.00001 -0.00000 0.00001 1.94971 A21 1.88110 -0.00001 -0.00004 0.00002 -0.00002 1.88108 A22 1.90768 -0.00000 0.00002 -0.00000 0.00002 1.90770 A23 1.88681 0.00000 -0.00001 -0.00001 -0.00001 1.88680 A24 1.88670 0.00000 -0.00001 -0.00001 -0.00002 1.88669 D1 -2.99727 0.00001 0.00020 0.00003 0.00023 -2.99704 D2 -0.85484 0.00001 0.00025 0.00002 0.00028 -0.85457 D3 1.21523 0.00001 0.00023 0.00003 0.00025 1.21548 D4 0.85150 -0.00001 -0.00026 -0.00003 -0.00028 0.85122 D5 2.99393 -0.00001 -0.00021 -0.00003 -0.00024 2.99369 D6 -1.21918 -0.00001 -0.00023 -0.00003 -0.00026 -1.21944 D7 -1.07334 -0.00000 -0.00003 -0.00000 -0.00003 -1.07337 D8 1.06909 0.00000 0.00002 -0.00001 0.00001 1.06910 D9 3.13916 -0.00000 -0.00000 -0.00001 -0.00001 3.13915 D10 2.99305 -0.00001 -0.00022 -0.00007 -0.00030 2.99275 D11 -1.22011 -0.00001 -0.00025 -0.00008 -0.00032 -1.22043 D12 0.85034 -0.00001 -0.00027 -0.00007 -0.00034 0.84999 D13 -0.85553 0.00001 0.00024 -0.00002 0.00021 -0.85531 D14 1.21450 0.00001 0.00021 -0.00002 0.00019 1.21469 D15 -2.99824 0.00001 0.00019 -0.00002 0.00017 -2.99807 D16 1.06912 0.00000 0.00001 -0.00004 -0.00003 1.06909 D17 3.13915 -0.00000 -0.00002 -0.00004 -0.00006 3.13909 D18 -1.07359 -0.00000 -0.00004 -0.00004 -0.00008 -1.07367 D19 -2.99572 0.00001 0.00020 -0.00003 0.00017 -2.99554 D20 -0.85285 0.00001 0.00026 -0.00003 0.00022 -0.85262 D21 1.21728 0.00001 0.00023 -0.00003 0.00020 1.21747 D22 0.85302 -0.00001 -0.00026 -0.00009 -0.00034 0.85268 D23 2.99589 -0.00001 -0.00020 -0.00009 -0.00029 2.99560 D24 -1.21717 -0.00001 -0.00023 -0.00009 -0.00032 -1.21749 D25 -1.07125 -0.00000 -0.00003 -0.00006 -0.00008 -1.07134 D26 1.07162 0.00000 0.00003 -0.00006 -0.00003 1.07158 D27 -3.14144 -0.00000 0.00000 -0.00006 -0.00006 -3.14150 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-2.015770D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.507 -DE/DX = 0.0 ! ! R2 R(1,6) 1.507 -DE/DX = 0.0 ! ! R3 R(1,10) 1.507 -DE/DX = 0.0 ! ! R4 R(1,14) 2.224 -DE/DX = -0.031 ! ! R5 R(2,3) 1.0922 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0921 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1009 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1009 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0921 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0922 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0921 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1009 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.5825 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.6047 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.2904 -DE/DX = 0.0 ! ! A4 A(6,1,10) 115.577 -DE/DX = 0.0 ! ! A5 A(6,1,14) 102.2906 -DE/DX = 0.0 ! ! A6 A(10,1,14) 102.3271 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7051 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.6856 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.8017 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.2941 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.1166 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.0976 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.7031 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.786 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.697 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0951 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.3014 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1174 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.7023 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.7092 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.7792 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.3019 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.1065 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.1002 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -171.731 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -48.9789 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 69.6277 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 48.7876 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 171.5397 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -69.8537 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.4978 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.2543 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8609 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 171.4892 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -69.9069 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 48.7207 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -49.018 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 69.5859 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -171.7865 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.2561 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.86 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.5124 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -171.642 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -48.8645 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 69.7449 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 48.8743 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 171.6518 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -69.7388 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.3782 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.3992 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9914 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063668 -0.114388 0.039098 2 6 0 -0.008291 -0.014677 1.541740 3 1 0 1.020527 -0.000749 1.907982 4 1 0 -0.533437 0.870493 1.907089 5 1 0 -0.507362 -0.903966 1.956673 6 6 0 -1.429573 0.054846 -0.574550 7 1 0 -1.377764 0.120904 -1.663454 8 1 0 -2.027557 -0.831980 -0.313866 9 1 0 -1.941544 0.936644 -0.183329 10 6 0 0.796921 -1.188462 -0.574616 11 1 0 0.823802 -1.111276 -1.663728 12 1 0 1.816971 -1.160358 -0.185407 13 1 0 0.357151 -2.162830 -0.311424 14 17 0 0.987665 1.770092 -0.605061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506964 0.000000 3 H 2.163589 1.092151 0.000000 4 H 2.163345 1.092147 1.781535 0.000000 5 H 2.120706 1.100944 1.775561 1.775344 0.000000 6 C 1.506951 2.550208 3.488416 2.761679 2.859525 7 H 2.163538 3.488138 4.303691 3.744803 3.861771 8 H 2.120468 2.861590 3.862431 3.172295 2.733409 9 H 2.163461 2.760135 3.745151 2.521307 3.166123 10 C 1.506949 2.550510 2.761151 3.488267 2.861734 11 H 2.163563 3.488543 3.745542 4.303515 3.862937 12 H 2.163621 2.761739 2.522160 3.745305 3.171241 13 H 2.120394 2.860476 3.168663 3.862123 2.734298 14 Cl 2.252000 2.964133 3.074467 3.071470 3.993517 6 7 8 9 10 6 C 0.000000 7 H 1.092135 0.000000 8 H 1.100909 1.775276 0.000000 9 H 1.092125 1.781586 1.775519 0.000000 10 C 2.550115 2.762112 2.858802 3.488320 0.000000 11 H 2.761131 2.522926 3.167077 3.746024 1.092175 12 H 3.488294 3.746009 3.860664 4.303935 1.092142 13 H 2.860018 3.170703 2.730934 3.860977 1.100937 14 Cl 2.964125 3.071688 3.993386 3.074534 2.964852 11 12 13 14 11 H 0.000000 12 H 1.781636 0.000000 13 H 1.775460 1.775360 0.000000 14 Cl 3.074070 3.074312 3.993951 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4389612 2.5207286 2.5204628 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 228.5904234384 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.063668 -0.114388 0.039098 2 C 2 1.9255 1.100 -0.008291 -0.014677 1.541740 3 H 3 1.4430 1.100 1.020527 -0.000749 1.907982 4 H 4 1.4430 1.100 -0.533437 0.870493 1.907089 5 H 5 1.4430 1.100 -0.507362 -0.903966 1.956673 6 C 6 1.9255 1.100 -1.429573 0.054846 -0.574550 7 H 7 1.4430 1.100 -1.377764 0.120904 -1.663454 8 H 8 1.4430 1.100 -2.027557 -0.831980 -0.313866 9 H 9 1.4430 1.100 -1.941544 0.936644 -0.183329 10 C 10 1.9255 1.100 0.796921 -1.188462 -0.574616 11 H 11 1.4430 1.100 0.823802 -1.111276 -1.663728 12 H 12 1.4430 1.100 1.816971 -1.160358 -0.185407 13 H 13 1.4430 1.100 0.357151 -2.162830 -0.311424 14 Cl 14 1.9735 1.100 0.987665 1.770092 -0.605061 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.41D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006543 0.011733 -0.004008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3851067. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1117 1060. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1117 1060. Error on total polarization charges = 0.00604 SCF Done: E(RB3LYP) = -618.045111289 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013400590 0.024020182 -0.008211879 2 6 0.000568729 0.001017244 -0.000563034 3 1 -0.000016699 -0.000024720 0.000025871 4 1 -0.000016281 -0.000024349 0.000023202 5 1 -0.000042199 -0.000071841 -0.000185797 6 6 0.000768629 0.001011160 -0.000266577 7 1 -0.000025691 -0.000018590 -0.000000616 8 1 0.000157379 -0.000084432 0.000100575 9 1 -0.000031428 -0.000026445 0.000001251 10 6 0.000458689 0.001183333 -0.000266006 11 1 -0.000003394 -0.000035756 0.000003306 12 1 -0.000002972 -0.000034168 0.000003389 13 1 -0.000147262 0.000090173 0.000104067 14 17 -0.015068090 -0.027001791 0.009232247 ------------------------------------------------------------------- Cartesian Forces: Max 0.027001791 RMS 0.006673565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032270396 RMS 0.004039518 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 14 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.02924 0.04917 Eigenvalues --- 0.05404 0.05406 0.05909 0.05910 0.05911 Eigenvalues --- 0.07697 0.07704 0.15782 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17279 0.20545 0.20547 0.29024 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34188 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36167 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.20789472D-05 EMin= 4.17210966D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00389804 RMS(Int)= 0.00001971 Iteration 2 RMS(Cart)= 0.00002717 RMS(Int)= 0.00001385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001385 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84775 -0.00062 0.00000 -0.00262 -0.00262 2.84513 R2 2.84772 -0.00062 0.00000 -0.00261 -0.00261 2.84511 R3 2.84772 -0.00062 0.00000 -0.00262 -0.00262 2.84510 R4 4.25566 -0.03227 0.00000 0.00000 0.00000 4.25566 R5 2.06387 -0.00001 0.00000 -0.00020 -0.00020 2.06366 R6 2.06386 -0.00000 0.00000 -0.00020 -0.00020 2.06366 R7 2.08048 0.00001 0.00000 0.00051 0.00051 2.08099 R8 2.06384 -0.00000 0.00000 -0.00020 -0.00020 2.06364 R9 2.08042 0.00001 0.00000 0.00051 0.00051 2.08093 R10 2.06382 -0.00000 0.00000 -0.00020 -0.00020 2.06362 R11 2.06391 -0.00001 0.00000 -0.00020 -0.00020 2.06371 R12 2.06385 -0.00000 0.00000 -0.00020 -0.00020 2.06365 R13 2.08047 0.00001 0.00000 0.00052 0.00052 2.08099 A1 2.01742 0.00012 0.00000 0.00406 0.00400 2.02142 A2 2.01780 0.00012 0.00000 0.00404 0.00398 2.02178 A3 1.78513 -0.00017 0.00000 -0.00585 -0.00583 1.77930 A4 2.01732 0.00012 0.00000 0.00397 0.00391 2.02123 A5 1.78513 -0.00018 0.00000 -0.00584 -0.00582 1.77931 A6 1.78578 -0.00017 0.00000 -0.00576 -0.00574 1.78004 A7 1.94963 0.00008 0.00000 0.00050 0.00050 1.95013 A8 1.94929 0.00008 0.00000 0.00048 0.00048 1.94977 A9 1.88147 -0.00033 0.00000 -0.00145 -0.00145 1.88002 A10 1.90757 -0.00002 0.00000 0.00090 0.00090 1.90847 A11 1.88698 0.00009 0.00000 -0.00026 -0.00026 1.88672 A12 1.88665 0.00009 0.00000 -0.00026 -0.00026 1.88638 A13 1.94959 0.00008 0.00000 0.00048 0.00048 1.95007 A14 1.88120 -0.00033 0.00000 -0.00150 -0.00150 1.87971 A15 1.94949 0.00009 0.00000 0.00054 0.00054 1.95003 A16 1.88660 0.00009 0.00000 -0.00028 -0.00028 1.88632 A17 1.90769 -0.00002 0.00000 0.00090 0.00090 1.90859 A18 1.88699 0.00009 0.00000 -0.00023 -0.00023 1.88676 A19 1.94959 0.00008 0.00000 0.00051 0.00051 1.95010 A20 1.94971 0.00008 0.00000 0.00052 0.00052 1.95022 A21 1.88108 -0.00033 0.00000 -0.00152 -0.00152 1.87956 A22 1.90770 -0.00002 0.00000 0.00091 0.00091 1.90861 A23 1.88680 0.00009 0.00000 -0.00026 -0.00026 1.88654 A24 1.88669 0.00009 0.00000 -0.00024 -0.00024 1.88644 D1 -2.99704 0.00021 0.00000 0.00760 0.00760 -2.98944 D2 -0.85457 0.00031 0.00000 0.00948 0.00949 -0.84508 D3 1.21548 0.00026 0.00000 0.00853 0.00854 1.22402 D4 0.85122 -0.00031 0.00000 -0.00971 -0.00972 0.84150 D5 2.99369 -0.00021 0.00000 -0.00783 -0.00783 2.98586 D6 -1.21944 -0.00026 0.00000 -0.00878 -0.00878 -1.22822 D7 -1.07337 -0.00005 0.00000 -0.00110 -0.00110 -1.07447 D8 1.06910 0.00004 0.00000 0.00079 0.00079 1.06989 D9 3.13915 -0.00000 0.00000 -0.00016 -0.00016 3.13899 D10 2.99275 -0.00021 0.00000 -0.00849 -0.00850 2.98425 D11 -1.22043 -0.00026 0.00000 -0.00950 -0.00950 -1.22993 D12 0.84999 -0.00031 0.00000 -0.01040 -0.01041 0.83958 D13 -0.85531 0.00030 0.00000 0.00884 0.00884 -0.84647 D14 1.21469 0.00026 0.00000 0.00783 0.00784 1.22253 D15 -2.99807 0.00021 0.00000 0.00693 0.00693 -2.99114 D16 1.06909 0.00005 0.00000 0.00021 0.00021 1.06930 D17 3.13909 -0.00000 0.00000 -0.00079 -0.00079 3.13829 D18 -1.07367 -0.00005 0.00000 -0.00170 -0.00170 -1.07538 D19 -2.99554 0.00021 0.00000 0.00767 0.00767 -2.98787 D20 -0.85262 0.00030 0.00000 0.00960 0.00961 -0.84301 D21 1.21747 0.00026 0.00000 0.00865 0.00866 1.22613 D22 0.85268 -0.00031 0.00000 -0.00967 -0.00968 0.84300 D23 2.99560 -0.00021 0.00000 -0.00774 -0.00775 2.98785 D24 -1.21749 -0.00026 0.00000 -0.00869 -0.00870 -1.22619 D25 -1.07134 -0.00005 0.00000 -0.00100 -0.00100 -1.07234 D26 1.07158 0.00005 0.00000 0.00093 0.00093 1.07252 D27 -3.14150 0.00000 0.00000 -0.00002 -0.00002 -3.14152 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.013274 0.001800 NO RMS Displacement 0.003894 0.001200 NO Predicted change in Energy=-2.607906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067576 -0.121403 0.041511 2 6 0 -0.007967 -0.014089 1.542077 3 1 0 1.021597 0.000646 1.905863 4 1 0 -0.532588 0.872301 1.904895 5 1 0 -0.506403 -0.901907 1.961614 6 6 0 -1.429747 0.055339 -0.574921 7 1 0 -1.375245 0.122932 -1.663493 8 1 0 -2.031295 -0.830288 -0.317235 9 1 0 -1.939625 0.937732 -0.182606 10 6 0 0.797402 -1.188420 -0.574929 11 1 0 0.823577 -1.108711 -1.663772 12 1 0 1.817053 -1.157729 -0.185170 13 1 0 0.360929 -2.165178 -0.313966 14 17 0 0.983728 1.763068 -0.602721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505580 0.000000 3 H 2.162638 1.092044 0.000000 4 H 2.162380 1.092040 1.781931 0.000000 5 H 2.118621 1.101213 1.775527 1.775308 0.000000 6 C 1.505568 2.551070 3.488033 2.760762 2.864069 7 H 2.162576 3.487678 4.301175 3.742327 3.866080 8 H 2.118351 2.866545 3.866881 3.175342 2.742914 9 H 2.162537 2.758949 3.742816 2.518272 3.167977 10 C 1.505560 2.551351 2.760159 3.487833 2.866365 11 H 2.162618 3.488142 3.743285 4.301044 3.867174 12 H 2.162679 2.760796 2.519326 3.743022 3.173732 13 H 2.118253 2.864990 3.170949 3.866264 2.743425 14 Cl 2.252000 2.956672 3.066033 3.062813 3.987280 6 7 8 9 10 6 C 0.000000 7 H 1.092029 0.000000 8 H 1.101180 1.775230 0.000000 9 H 1.092019 1.781979 1.775507 0.000000 10 C 2.550907 2.761341 2.862900 3.487945 0.000000 11 H 2.760086 2.520270 3.168750 3.743937 1.092070 12 H 3.487857 3.743834 3.864511 4.301580 1.092036 13 H 2.864492 3.173479 2.739467 3.864952 1.101212 14 Cl 2.956683 3.062684 3.987150 3.066541 2.957494 11 12 13 14 11 H 0.000000 12 H 1.782038 0.000000 13 H 1.775428 1.775342 0.000000 14 Cl 3.065712 3.065915 3.987778 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4363648 2.5308489 2.5305558 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 228.8123497597 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.067576 -0.121403 0.041511 2 C 2 1.9255 1.100 -0.007967 -0.014089 1.542077 3 H 3 1.4430 1.100 1.021597 0.000646 1.905863 4 H 4 1.4430 1.100 -0.532588 0.872301 1.904895 5 H 5 1.4430 1.100 -0.506403 -0.901907 1.961614 6 C 6 1.9255 1.100 -1.429747 0.055339 -0.574921 7 H 7 1.4430 1.100 -1.375245 0.122932 -1.663493 8 H 8 1.4430 1.100 -2.031295 -0.830288 -0.317235 9 H 9 1.4430 1.100 -1.939625 0.937732 -0.182606 10 C 10 1.9255 1.100 0.797402 -1.188420 -0.574929 11 H 11 1.4430 1.100 0.823577 -1.108711 -1.663772 12 H 12 1.4430 1.100 1.817053 -1.157729 -0.185170 13 H 13 1.4430 1.100 0.360929 -2.165178 -0.313966 14 Cl 14 1.9735 1.100 0.983728 1.763068 -0.602721 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.41D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.002998 -0.005355 0.001826 Rot= 1.000000 0.000012 -0.000005 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3830700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 757 354. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1117 1097. Error on total polarization charges = 0.00601 SCF Done: E(RB3LYP) = -618.045137930 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014572478 0.026125117 -0.008931344 2 6 0.000013151 0.000025150 0.000000564 3 1 -0.000001532 -0.000001232 0.000002407 4 1 -0.000004407 -0.000001471 0.000000874 5 1 -0.000001174 -0.000000078 -0.000004813 6 6 0.000007276 0.000025338 -0.000012712 7 1 0.000000986 -0.000001598 -0.000002067 8 1 0.000004634 -0.000000276 -0.000002108 9 1 -0.000002536 -0.000001595 -0.000000231 10 6 0.000020253 0.000019703 -0.000011222 11 1 0.000002057 0.000000025 -0.000000507 12 1 0.000001860 0.000000511 0.000002407 13 1 0.000001684 0.000004341 0.000001053 14 17 -0.014614732 -0.026193936 0.008957698 ------------------------------------------------------------------- Cartesian Forces: Max 0.026193936 RMS 0.006821890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031304201 RMS 0.003913028 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 14 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-05 DEPred=-2.61D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 5.0454D-01 1.1833D-01 Trust test= 1.02D+00 RLast= 3.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.02843 0.04907 Eigenvalues --- 0.05397 0.05398 0.05918 0.05919 0.05920 Eigenvalues --- 0.07741 0.07748 0.15777 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17266 0.20703 0.20705 0.29059 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34188 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36168 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17203902D-03 Quartic linear search produced a step of 0.02596. Iteration 1 RMS(Cart)= 0.00013386 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84513 0.00000 -0.00007 0.00006 -0.00001 2.84512 R2 2.84511 0.00000 -0.00007 0.00006 -0.00001 2.84510 R3 2.84510 0.00000 -0.00007 0.00006 -0.00001 2.84509 R4 4.25566 -0.03130 0.00000 0.00000 0.00000 4.25566 R5 2.06366 0.00000 -0.00001 0.00000 -0.00000 2.06366 R6 2.06366 0.00000 -0.00001 0.00000 -0.00000 2.06365 R7 2.08099 -0.00000 0.00001 -0.00001 0.00001 2.08100 R8 2.06364 0.00000 -0.00001 0.00000 -0.00000 2.06363 R9 2.08093 -0.00000 0.00001 -0.00001 0.00001 2.08093 R10 2.06362 0.00000 -0.00001 0.00000 -0.00000 2.06361 R11 2.06371 0.00000 -0.00001 0.00000 -0.00000 2.06371 R12 2.06365 0.00000 -0.00001 0.00000 -0.00000 2.06365 R13 2.08099 -0.00000 0.00001 -0.00001 0.00001 2.08100 A1 2.02142 0.00000 0.00010 0.00001 0.00012 2.02153 A2 2.02178 0.00000 0.00010 0.00001 0.00011 2.02189 A3 1.77930 -0.00000 -0.00015 -0.00002 -0.00017 1.77912 A4 2.02123 0.00000 0.00010 0.00002 0.00012 2.02135 A5 1.77931 -0.00001 -0.00015 -0.00002 -0.00017 1.77914 A6 1.78004 -0.00000 -0.00015 -0.00002 -0.00017 1.77987 A7 1.95013 0.00000 0.00001 -0.00000 0.00001 1.95014 A8 1.94977 0.00000 0.00001 -0.00001 0.00001 1.94978 A9 1.88002 -0.00001 -0.00004 0.00002 -0.00002 1.88001 A10 1.90847 0.00000 0.00002 0.00000 0.00002 1.90849 A11 1.88672 0.00000 -0.00001 -0.00001 -0.00001 1.88671 A12 1.88638 0.00000 -0.00001 -0.00001 -0.00001 1.88637 A13 1.95007 0.00000 0.00001 -0.00001 0.00001 1.95008 A14 1.87971 -0.00000 -0.00004 0.00003 -0.00001 1.87970 A15 1.95003 0.00000 0.00001 -0.00000 0.00001 1.95004 A16 1.88632 0.00000 -0.00001 -0.00001 -0.00002 1.88630 A17 1.90859 -0.00000 0.00002 -0.00000 0.00002 1.90861 A18 1.88676 0.00000 -0.00001 -0.00001 -0.00001 1.88675 A19 1.95010 0.00000 0.00001 -0.00000 0.00001 1.95011 A20 1.95022 0.00000 0.00001 -0.00001 0.00001 1.95023 A21 1.87956 -0.00000 -0.00004 0.00003 -0.00001 1.87954 A22 1.90861 -0.00000 0.00002 -0.00000 0.00002 1.90863 A23 1.88654 0.00000 -0.00001 -0.00001 -0.00001 1.88652 A24 1.88644 0.00000 -0.00001 -0.00001 -0.00002 1.88643 D1 -2.98944 0.00001 0.00020 0.00002 0.00021 -2.98922 D2 -0.84508 0.00001 0.00025 0.00001 0.00026 -0.84482 D3 1.22402 0.00001 0.00022 0.00001 0.00023 1.22426 D4 0.84150 -0.00001 -0.00025 -0.00004 -0.00029 0.84121 D5 2.98586 -0.00001 -0.00020 -0.00005 -0.00025 2.98561 D6 -1.22822 -0.00001 -0.00023 -0.00005 -0.00027 -1.22850 D7 -1.07447 -0.00000 -0.00003 -0.00001 -0.00004 -1.07451 D8 1.06989 0.00000 0.00002 -0.00002 0.00000 1.06989 D9 3.13899 -0.00000 -0.00000 -0.00002 -0.00002 3.13897 D10 2.98425 -0.00001 -0.00022 -0.00005 -0.00027 2.98398 D11 -1.22993 -0.00001 -0.00025 -0.00005 -0.00030 -1.23023 D12 0.83958 -0.00001 -0.00027 -0.00005 -0.00032 0.83927 D13 -0.84647 0.00001 0.00023 0.00000 0.00023 -0.84624 D14 1.22253 0.00001 0.00020 0.00000 0.00021 1.22274 D15 -2.99114 0.00001 0.00018 0.00001 0.00019 -2.99095 D16 1.06930 0.00000 0.00001 -0.00002 -0.00002 1.06928 D17 3.13829 -0.00000 -0.00002 -0.00002 -0.00004 3.13825 D18 -1.07538 -0.00000 -0.00004 -0.00002 -0.00006 -1.07544 D19 -2.98787 0.00001 0.00020 -0.00003 0.00017 -2.98770 D20 -0.84301 0.00001 0.00025 -0.00004 0.00021 -0.84280 D21 1.22613 0.00001 0.00022 -0.00004 0.00019 1.22632 D22 0.84300 -0.00001 -0.00025 -0.00009 -0.00034 0.84266 D23 2.98785 -0.00001 -0.00020 -0.00010 -0.00030 2.98756 D24 -1.22619 -0.00001 -0.00023 -0.00010 -0.00032 -1.22651 D25 -1.07234 -0.00000 -0.00003 -0.00006 -0.00009 -1.07243 D26 1.07252 0.00000 0.00002 -0.00007 -0.00005 1.07247 D27 -3.14152 -0.00000 -0.00000 -0.00007 -0.00007 3.14159 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.889794D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5056 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5056 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5056 -DE/DX = 0.0 ! ! R4 R(1,14) 2.252 -DE/DX = -0.0313 ! ! R5 R(2,3) 1.092 -DE/DX = 0.0 ! ! R6 R(2,4) 1.092 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1012 -DE/DX = 0.0 ! ! R8 R(6,7) 1.092 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1012 -DE/DX = 0.0 ! ! R10 R(6,9) 1.092 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0921 -DE/DX = 0.0 ! ! R12 R(10,12) 1.092 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1012 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.8187 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.8393 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.9461 -DE/DX = 0.0 ! ! A4 A(6,1,10) 115.8082 -DE/DX = 0.0 ! ! A5 A(6,1,14) 101.947 -DE/DX = 0.0 ! ! A6 A(10,1,14) 101.9888 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7343 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.7136 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.7174 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.3471 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.1011 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.0819 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.731 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.6993 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.7284 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0781 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.3542 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1035 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.7325 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.7395 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.6906 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.3553 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.0905 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.0853 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -171.2822 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -48.4194 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 70.1315 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 48.2145 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 171.0773 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -70.3719 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.5626 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.3002 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8511 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 170.9852 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -70.4699 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 48.1046 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -48.4991 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 70.0458 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -171.3797 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.2661 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.8111 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.6145 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -171.1924 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -48.3011 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 70.2521 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 48.3001 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 171.1914 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -70.2554 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.4405 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.4508 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068625 -0.123279 0.042152 2 6 0 -0.008893 -0.015747 1.542692 3 1 0 1.020697 -0.001001 1.906403 4 1 0 -0.533482 0.870693 1.905430 5 1 0 -0.507320 -0.903501 1.962384 6 6 0 -1.430716 0.053691 -0.574377 7 1 0 -1.376120 0.121356 -1.662938 8 1 0 -2.032391 -0.831892 -0.316822 9 1 0 -1.940533 0.936097 -0.182015 10 6 0 0.796502 -1.190117 -0.574378 11 1 0 0.822617 -1.110366 -1.663217 12 1 0 1.816158 -1.159302 -0.184644 13 1 0 0.360191 -2.166959 -0.313442 14 17 0 0.995757 1.784621 -0.610082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505573 0.000000 3 H 2.162639 1.092043 0.000000 4 H 2.162378 1.092039 1.781944 0.000000 5 H 2.118606 1.101216 1.775521 1.775300 0.000000 6 C 1.505562 2.551153 3.488077 2.760790 2.864268 7 H 2.162573 3.487716 4.301150 3.742298 3.866277 8 H 2.118342 2.866780 3.867099 3.175520 2.743310 9 H 2.162538 2.758959 3.742796 2.518233 3.168070 10 C 1.505556 2.551429 2.760169 3.487871 2.866577 11 H 2.162623 3.488188 3.743277 4.301028 3.867365 12 H 2.162680 2.760836 2.519305 3.743006 3.173911 13 H 2.118244 2.865164 3.171018 3.866442 2.743772 14 Cl 2.280000 2.980785 3.085735 3.082472 4.012831 6 7 8 9 10 6 C 0.000000 7 H 1.092027 0.000000 8 H 1.101183 1.775219 0.000000 9 H 1.092018 1.781992 1.775499 0.000000 10 C 2.550992 2.761379 2.863093 3.487994 0.000000 11 H 2.760092 2.520235 3.168817 3.743924 1.092069 12 H 3.487897 3.743805 3.864712 4.301561 1.092034 13 H 2.864737 3.173689 2.739866 3.865173 1.101215 14 Cl 2.980799 3.082330 4.012707 3.086265 2.981618 11 12 13 14 11 H 0.000000 12 H 1.782049 0.000000 13 H 1.775421 1.775331 0.000000 14 Cl 3.085454 3.085569 4.013343 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4360999 2.4927690 2.4924885 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 227.9181494654 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.068625 -0.123279 0.042152 2 C 2 1.9255 1.100 -0.008893 -0.015747 1.542692 3 H 3 1.4430 1.100 1.020697 -0.001001 1.906403 4 H 4 1.4430 1.100 -0.533482 0.870693 1.905430 5 H 5 1.4430 1.100 -0.507320 -0.903501 1.962384 6 C 6 1.9255 1.100 -1.430716 0.053691 -0.574377 7 H 7 1.4430 1.100 -1.376120 0.121356 -1.662938 8 H 8 1.4430 1.100 -2.032391 -0.831892 -0.316822 9 H 9 1.4430 1.100 -1.940533 0.936097 -0.182015 10 C 10 1.9255 1.100 0.796502 -1.190117 -0.574378 11 H 11 1.4430 1.100 0.822617 -1.110366 -1.663217 12 H 12 1.4430 1.100 1.816158 -1.159302 -0.184644 13 H 13 1.4430 1.100 0.360191 -2.166959 -0.313442 14 Cl 14 1.9735 1.100 0.995757 1.784621 -0.610082 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.45D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006546 0.011733 -0.004008 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3864675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 837 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 675 284. Error on total polarization charges = 0.00607 SCF Done: E(RB3LYP) = -618.043452301 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013513789 0.024224112 -0.008282768 2 6 0.000549530 0.000983745 -0.000556960 3 1 -0.000015023 -0.000025944 0.000026019 4 1 -0.000017807 -0.000022293 0.000023584 5 1 -0.000042673 -0.000070273 -0.000178793 6 6 0.000754620 0.000976324 -0.000253002 7 1 -0.000022999 -0.000017046 -0.000003600 8 1 0.000151068 -0.000081438 0.000095730 9 1 -0.000031426 -0.000023533 0.000001411 10 6 0.000435915 0.001152025 -0.000251962 11 1 -0.000004019 -0.000036002 0.000001925 12 1 -0.000001741 -0.000035181 0.000006972 13 1 -0.000143278 0.000085515 0.000100435 14 17 -0.015125955 -0.027110013 0.009271009 ------------------------------------------------------------------- Cartesian Forces: Max 0.027110013 RMS 0.006712823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032399057 RMS 0.004055207 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 15 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.02842 0.04907 Eigenvalues --- 0.05397 0.05398 0.05918 0.05920 0.05920 Eigenvalues --- 0.07742 0.07750 0.15777 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17266 0.20708 0.20710 0.29059 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34188 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36168 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.95531906D-05 EMin= 4.17203876D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00384370 RMS(Int)= 0.00001904 Iteration 2 RMS(Cart)= 0.00002619 RMS(Int)= 0.00001338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001338 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84512 -0.00060 0.00000 -0.00254 -0.00254 2.84258 R2 2.84510 -0.00060 0.00000 -0.00254 -0.00254 2.84256 R3 2.84509 -0.00060 0.00000 -0.00254 -0.00254 2.84254 R4 4.30858 -0.03240 0.00000 0.00000 0.00000 4.30858 R5 2.06366 -0.00000 0.00000 -0.00019 -0.00019 2.06347 R6 2.06365 -0.00000 0.00000 -0.00019 -0.00019 2.06346 R7 2.08100 0.00001 0.00000 0.00050 0.00050 2.08150 R8 2.06363 -0.00000 0.00000 -0.00019 -0.00019 2.06344 R9 2.08093 0.00001 0.00000 0.00050 0.00050 2.08144 R10 2.06361 -0.00000 0.00000 -0.00019 -0.00019 2.06342 R11 2.06371 -0.00000 0.00000 -0.00019 -0.00019 2.06352 R12 2.06365 -0.00000 0.00000 -0.00019 -0.00019 2.06346 R13 2.08100 0.00001 0.00000 0.00051 0.00051 2.08151 A1 2.02153 0.00011 0.00000 0.00391 0.00385 2.02539 A2 2.02189 0.00011 0.00000 0.00387 0.00381 2.02570 A3 1.77912 -0.00017 0.00000 -0.00577 -0.00575 1.77337 A4 2.02135 0.00011 0.00000 0.00382 0.00376 2.02511 A5 1.77914 -0.00017 0.00000 -0.00574 -0.00572 1.77342 A6 1.77987 -0.00016 0.00000 -0.00566 -0.00564 1.77423 A7 1.95014 0.00008 0.00000 0.00048 0.00048 1.95062 A8 1.94978 0.00008 0.00000 0.00047 0.00047 1.95025 A9 1.88001 -0.00032 0.00000 -0.00140 -0.00140 1.87861 A10 1.90849 -0.00002 0.00000 0.00089 0.00089 1.90938 A11 1.88671 0.00009 0.00000 -0.00027 -0.00027 1.88644 A12 1.88637 0.00009 0.00000 -0.00027 -0.00027 1.88610 A13 1.95008 0.00008 0.00000 0.00046 0.00046 1.95054 A14 1.87970 -0.00032 0.00000 -0.00143 -0.00143 1.87827 A15 1.95004 0.00008 0.00000 0.00053 0.00053 1.95057 A16 1.88630 0.00009 0.00000 -0.00029 -0.00029 1.88601 A17 1.90861 -0.00002 0.00000 0.00088 0.00088 1.90950 A18 1.88675 0.00009 0.00000 -0.00024 -0.00024 1.88651 A19 1.95011 0.00008 0.00000 0.00050 0.00050 1.95061 A20 1.95023 0.00008 0.00000 0.00050 0.00050 1.95073 A21 1.87954 -0.00032 0.00000 -0.00146 -0.00146 1.87808 A22 1.90863 -0.00002 0.00000 0.00090 0.00090 1.90953 A23 1.88652 0.00009 0.00000 -0.00028 -0.00028 1.88625 A24 1.88643 0.00009 0.00000 -0.00026 -0.00026 1.88617 D1 -2.98922 0.00020 0.00000 0.00752 0.00753 -2.98169 D2 -0.84482 0.00030 0.00000 0.00938 0.00939 -0.83543 D3 1.22426 0.00025 0.00000 0.00845 0.00846 1.23272 D4 0.84121 -0.00030 0.00000 -0.00964 -0.00965 0.83156 D5 2.98561 -0.00020 0.00000 -0.00779 -0.00779 2.97782 D6 -1.22850 -0.00025 0.00000 -0.00872 -0.00872 -1.23722 D7 -1.07451 -0.00005 0.00000 -0.00110 -0.00110 -1.07560 D8 1.06989 0.00004 0.00000 0.00076 0.00076 1.07066 D9 3.13897 -0.00000 0.00000 -0.00017 -0.00017 3.13880 D10 2.98398 -0.00021 0.00000 -0.00853 -0.00853 2.97545 D11 -1.23023 -0.00025 0.00000 -0.00951 -0.00952 -1.23975 D12 0.83927 -0.00030 0.00000 -0.01040 -0.01040 0.82886 D13 -0.84624 0.00029 0.00000 0.00866 0.00866 -0.83758 D14 1.22274 0.00025 0.00000 0.00767 0.00767 1.23041 D15 -2.99095 0.00020 0.00000 0.00679 0.00679 -2.98416 D16 1.06928 0.00004 0.00000 0.00011 0.00011 1.06939 D17 3.13825 -0.00000 0.00000 -0.00088 -0.00088 3.13737 D18 -1.07544 -0.00005 0.00000 -0.00176 -0.00176 -1.07720 D19 -2.98770 0.00020 0.00000 0.00759 0.00759 -2.98011 D20 -0.84280 0.00030 0.00000 0.00949 0.00950 -0.83330 D21 1.22632 0.00025 0.00000 0.00855 0.00856 1.23487 D22 0.84266 -0.00030 0.00000 -0.00962 -0.00962 0.83304 D23 2.98756 -0.00020 0.00000 -0.00771 -0.00771 2.97984 D24 -1.22651 -0.00025 0.00000 -0.00865 -0.00866 -1.23517 D25 -1.07243 -0.00005 0.00000 -0.00102 -0.00102 -1.07345 D26 1.07247 0.00005 0.00000 0.00089 0.00089 1.07336 D27 3.14159 -0.00000 0.00000 -0.00006 -0.00006 3.14153 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.013057 0.001800 NO RMS Displacement 0.003840 0.001200 NO Predicted change in Energy=-2.481357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072476 -0.130176 0.044525 2 6 0 -0.008573 -0.015172 1.542989 3 1 0 1.021757 0.000339 1.904262 4 1 0 -0.532630 0.872474 1.903235 5 1 0 -0.506371 -0.901438 1.967244 6 6 0 -1.430865 0.054165 -0.574729 7 1 0 -1.373582 0.123423 -1.662950 8 1 0 -2.036040 -0.830250 -0.320238 9 1 0 -1.938669 0.937102 -0.181229 10 6 0 0.796941 -1.190069 -0.574658 11 1 0 0.822331 -1.107870 -1.663233 12 1 0 1.816203 -1.156685 -0.184389 13 1 0 0.363930 -2.169261 -0.315902 14 17 0 0.991885 1.777711 -0.607780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504229 0.000000 3 H 2.161713 1.091943 0.000000 4 H 2.161447 1.091937 1.782341 0.000000 5 H 2.116591 1.101482 1.775484 1.775261 0.000000 6 C 1.504220 2.551951 3.487642 2.759848 2.868709 7 H 2.161634 3.487192 4.298581 3.739780 3.870492 8 H 2.116304 2.871688 3.871486 3.178576 2.752732 9 H 2.161648 2.757720 3.740443 2.515176 3.169801 10 C 1.504209 2.552189 2.759104 3.487376 2.871096 11 H 2.161712 3.487729 3.740978 4.298531 3.871488 12 H 2.161765 2.759836 2.516408 3.740678 3.176322 13 H 2.116182 2.869553 3.173173 3.870470 2.752736 14 Cl 2.280000 2.973408 3.077386 3.073889 4.006665 6 7 8 9 10 6 C 0.000000 7 H 1.091927 0.000000 8 H 1.101450 1.775167 0.000000 9 H 1.091917 1.782384 1.775482 0.000000 10 C 2.551713 2.760582 2.867051 3.487578 0.000000 11 H 2.758996 2.517561 3.170329 3.741839 1.091969 12 H 3.487402 3.741597 3.868435 4.299187 1.091934 13 H 2.869129 3.176458 2.748240 3.869055 1.101485 14 Cl 2.973453 3.073351 4.006554 3.078427 2.974360 11 12 13 14 11 H 0.000000 12 H 1.782455 0.000000 13 H 1.775382 1.775303 0.000000 14 Cl 3.077224 3.077246 4.007257 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4337173 2.5025866 2.5022809 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 228.1356506491 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.072476 -0.130176 0.044525 2 C 2 1.9255 1.100 -0.008573 -0.015172 1.542989 3 H 3 1.4430 1.100 1.021757 0.000339 1.904262 4 H 4 1.4430 1.100 -0.532630 0.872474 1.903235 5 H 5 1.4430 1.100 -0.506371 -0.901438 1.967244 6 C 6 1.9255 1.100 -1.430865 0.054165 -0.574729 7 H 7 1.4430 1.100 -1.373582 0.123423 -1.662950 8 H 8 1.4430 1.100 -2.036040 -0.830250 -0.320238 9 H 9 1.4430 1.100 -1.938669 0.937102 -0.181229 10 C 10 1.9255 1.100 0.796941 -1.190069 -0.574658 11 H 11 1.4430 1.100 0.822331 -1.107870 -1.663233 12 H 12 1.4430 1.100 1.816203 -1.156685 -0.184389 13 H 13 1.4430 1.100 0.363930 -2.169261 -0.315902 14 Cl 14 1.9735 1.100 0.991885 1.777711 -0.607780 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.46D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.002953 -0.005267 0.001798 Rot= 1.000000 0.000013 -0.000005 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3864675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 850 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1134 948. Error on total polarization charges = 0.00605 SCF Done: E(RB3LYP) = -618.043477645 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014656538 0.026275573 -0.008983709 2 6 0.000011683 0.000023367 0.000000455 3 1 -0.000002410 -0.000002163 0.000003059 4 1 -0.000004691 -0.000001302 0.000000607 5 1 -0.000002569 0.000000244 -0.000004958 6 6 0.000007705 0.000024360 -0.000012539 7 1 0.000002496 -0.000000228 -0.000002881 8 1 0.000004108 0.000001084 -0.000003312 9 1 -0.000001470 -0.000000334 -0.000001139 10 6 0.000018516 0.000018169 -0.000009866 11 1 0.000002408 -0.000000311 -0.000000009 12 1 0.000001080 -0.000000483 0.000003494 13 1 0.000001218 0.000003955 0.000001016 14 17 -0.014694613 -0.026341931 0.009009782 ------------------------------------------------------------------- Cartesian Forces: Max 0.026341931 RMS 0.006860748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031480234 RMS 0.003935031 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 15 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.53D-05 DEPred=-2.48D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 5.0454D-01 1.1718D-01 Trust test= 1.02D+00 RLast= 3.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.02763 0.04898 Eigenvalues --- 0.05390 0.05391 0.05926 0.05928 0.05929 Eigenvalues --- 0.07785 0.07792 0.15772 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17256 0.20865 0.20868 0.29092 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34189 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36170 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17190442D-03 Quartic linear search produced a step of 0.02569. Iteration 1 RMS(Cart)= 0.00013463 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84258 0.00000 -0.00007 0.00005 -0.00001 2.84257 R2 2.84256 0.00000 -0.00007 0.00005 -0.00001 2.84255 R3 2.84254 0.00000 -0.00007 0.00006 -0.00001 2.84253 R4 4.30858 -0.03148 0.00000 0.00000 -0.00000 4.30858 R5 2.06347 0.00000 -0.00000 0.00000 -0.00000 2.06347 R6 2.06346 0.00000 -0.00000 0.00000 -0.00000 2.06346 R7 2.08150 -0.00000 0.00001 -0.00001 0.00001 2.08150 R8 2.06344 0.00000 -0.00000 0.00000 -0.00000 2.06344 R9 2.08144 -0.00000 0.00001 -0.00001 0.00001 2.08144 R10 2.06342 0.00000 -0.00000 0.00000 -0.00000 2.06342 R11 2.06352 0.00000 -0.00000 0.00000 -0.00000 2.06352 R12 2.06346 0.00000 -0.00000 0.00000 -0.00000 2.06345 R13 2.08151 -0.00000 0.00001 -0.00001 0.00001 2.08151 A1 2.02539 0.00000 0.00010 0.00001 0.00011 2.02550 A2 2.02570 0.00000 0.00010 0.00001 0.00010 2.02580 A3 1.77337 -0.00000 -0.00015 -0.00002 -0.00017 1.77321 A4 2.02511 0.00000 0.00010 0.00002 0.00011 2.02522 A5 1.77342 -0.00000 -0.00015 -0.00002 -0.00016 1.77326 A6 1.77423 -0.00000 -0.00015 -0.00002 -0.00017 1.77406 A7 1.95062 0.00000 0.00001 -0.00000 0.00001 1.95063 A8 1.95025 0.00000 0.00001 -0.00001 0.00001 1.95025 A9 1.87861 -0.00001 -0.00004 0.00002 -0.00001 1.87860 A10 1.90938 0.00000 0.00002 0.00000 0.00002 1.90940 A11 1.88644 0.00000 -0.00001 -0.00001 -0.00001 1.88643 A12 1.88610 0.00000 -0.00001 -0.00001 -0.00001 1.88609 A13 1.95054 0.00000 0.00001 -0.00001 0.00000 1.95054 A14 1.87827 -0.00000 -0.00004 0.00003 -0.00000 1.87826 A15 1.95057 0.00000 0.00001 -0.00001 0.00001 1.95057 A16 1.88601 0.00000 -0.00001 -0.00001 -0.00002 1.88599 A17 1.90950 0.00000 0.00002 -0.00000 0.00002 1.90952 A18 1.88651 0.00000 -0.00001 -0.00001 -0.00001 1.88650 A19 1.95061 0.00000 0.00001 -0.00000 0.00001 1.95063 A20 1.95073 0.00000 0.00001 -0.00001 0.00000 1.95073 A21 1.87808 -0.00000 -0.00004 0.00003 -0.00000 1.87808 A22 1.90953 -0.00000 0.00002 -0.00000 0.00002 1.90955 A23 1.88625 0.00000 -0.00001 -0.00001 -0.00001 1.88623 A24 1.88617 0.00000 -0.00001 -0.00001 -0.00002 1.88615 D1 -2.98169 0.00001 0.00019 0.00002 0.00021 -2.98148 D2 -0.83543 0.00001 0.00024 0.00001 0.00025 -0.83518 D3 1.23272 0.00001 0.00022 0.00001 0.00023 1.23294 D4 0.83156 -0.00001 -0.00025 -0.00004 -0.00029 0.83127 D5 2.97782 -0.00001 -0.00020 -0.00005 -0.00025 2.97757 D6 -1.23722 -0.00001 -0.00022 -0.00005 -0.00027 -1.23749 D7 -1.07560 -0.00000 -0.00003 -0.00001 -0.00004 -1.07564 D8 1.07066 0.00000 0.00002 -0.00002 0.00000 1.07066 D9 3.13880 0.00000 -0.00000 -0.00001 -0.00002 3.13878 D10 2.97545 -0.00001 -0.00022 -0.00007 -0.00029 2.97516 D11 -1.23975 -0.00001 -0.00024 -0.00006 -0.00031 -1.24006 D12 0.82886 -0.00001 -0.00027 -0.00006 -0.00032 0.82854 D13 -0.83758 0.00001 0.00022 -0.00001 0.00021 -0.83737 D14 1.23041 0.00001 0.00020 -0.00001 0.00019 1.23060 D15 -2.98416 0.00001 0.00017 -0.00000 0.00017 -2.98399 D16 1.06939 0.00000 0.00000 -0.00004 -0.00004 1.06935 D17 3.13737 -0.00000 -0.00002 -0.00004 -0.00006 3.13731 D18 -1.07720 -0.00000 -0.00005 -0.00003 -0.00007 -1.07727 D19 -2.98011 0.00001 0.00020 -0.00004 0.00015 -2.97995 D20 -0.83330 0.00001 0.00024 -0.00006 0.00019 -0.83311 D21 1.23487 0.00001 0.00022 -0.00005 0.00017 1.23504 D22 0.83304 -0.00001 -0.00025 -0.00010 -0.00035 0.83269 D23 2.97984 -0.00001 -0.00020 -0.00011 -0.00031 2.97953 D24 -1.23517 -0.00001 -0.00022 -0.00011 -0.00033 -1.23550 D25 -1.07345 -0.00000 -0.00003 -0.00007 -0.00010 -1.07355 D26 1.07336 0.00000 0.00002 -0.00009 -0.00007 1.07329 D27 3.14153 -0.00000 -0.00000 -0.00009 -0.00009 3.14144 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-1.769108D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5042 -DE/DX = 0.0 ! ! R4 R(1,14) 2.28 -DE/DX = -0.0315 ! ! R5 R(2,3) 1.0919 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0919 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1015 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0919 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1015 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0919 -DE/DX = 0.0 ! ! R11 R(10,11) 1.092 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0919 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1015 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.0461 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.0639 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.6068 -DE/DX = 0.0 ! ! A4 A(6,1,10) 116.0302 -DE/DX = 0.0 ! ! A5 A(6,1,14) 101.6094 -DE/DX = 0.0 ! ! A6 A(10,1,14) 101.6558 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7622 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.741 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.6365 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.3995 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0851 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.0657 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.7575 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.6167 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.7592 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0604 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.4061 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0891 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.762 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.7685 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.6061 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.4081 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.0739 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.0695 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -170.8384 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -47.8667 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 70.6294 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 47.6448 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 170.6164 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -70.8874 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.6276 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.3441 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8402 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 170.4805 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -71.0326 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 47.4904 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -47.9895 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 70.4973 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -170.9797 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.2713 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7582 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.7189 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -170.7476 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -47.7446 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 70.753 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 47.7294 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 170.7324 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -70.77 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.504 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.4989 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9966 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073523 -0.132049 0.045164 2 6 0 -0.009501 -0.016831 1.543601 3 1 0 1.020854 -0.001313 1.904801 4 1 0 -0.533523 0.870866 1.903766 5 1 0 -0.507292 -0.903031 1.968009 6 6 0 -1.431833 0.052515 -0.574183 7 1 0 -1.374454 0.121861 -1.662393 8 1 0 -2.037131 -0.831860 -0.319835 9 1 0 -1.939580 0.935459 -0.180628 10 6 0 0.796038 -1.191766 -0.574104 11 1 0 0.821355 -1.109535 -1.662677 12 1 0 1.815307 -1.158245 -0.183871 13 1 0 0.363201 -2.171042 -0.315362 14 17 0 1.003923 1.799263 -0.615143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504223 0.000000 3 H 2.161713 1.091942 0.000000 4 H 2.161444 1.091936 1.782354 0.000000 5 H 2.116578 1.101485 1.775477 1.775253 0.000000 6 C 1.504214 2.552028 3.487683 2.759871 2.868900 7 H 2.161630 3.487224 4.298552 3.739741 3.870684 8 H 2.116297 2.871925 3.871703 3.178760 2.753126 9 H 2.161648 2.757721 3.740417 2.515127 3.169879 10 C 1.504204 2.552261 2.759111 3.487409 2.871302 11 H 2.161715 3.487771 3.740970 4.298512 3.871671 12 H 2.161762 2.759875 2.516386 3.740658 3.176506 13 H 2.116176 2.869717 3.173225 3.870639 2.753070 14 Cl 2.308000 2.997566 3.097173 3.093634 4.032225 6 7 8 9 10 6 C 0.000000 7 H 1.091926 0.000000 8 H 1.101453 1.775158 0.000000 9 H 1.091917 1.782396 1.775475 0.000000 10 C 2.551792 2.760621 2.867234 3.487623 0.000000 11 H 2.758992 2.517522 3.170374 3.741822 1.091968 12 H 3.487435 3.741561 3.868629 4.299160 1.091932 13 H 2.869380 3.176688 2.748640 3.869276 1.101488 14 Cl 2.997618 3.093071 4.032124 3.098253 2.998526 11 12 13 14 11 H 0.000000 12 H 1.782465 0.000000 13 H 1.775376 1.775292 0.000000 14 Cl 3.097058 3.096965 4.032830 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4334680 2.4650408 2.4647483 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 227.2535844267 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.073523 -0.132049 0.045164 2 C 2 1.9255 1.100 -0.009501 -0.016831 1.543601 3 H 3 1.4430 1.100 1.020854 -0.001313 1.904801 4 H 4 1.4430 1.100 -0.533523 0.870866 1.903766 5 H 5 1.4430 1.100 -0.507292 -0.903031 1.968009 6 C 6 1.9255 1.100 -1.431833 0.052515 -0.574183 7 H 7 1.4430 1.100 -1.374454 0.121861 -1.662393 8 H 8 1.4430 1.100 -2.037131 -0.831860 -0.319835 9 H 9 1.4430 1.100 -1.939580 0.935459 -0.180628 10 C 10 1.9255 1.100 0.796038 -1.191766 -0.574104 11 H 11 1.4430 1.100 0.821355 -1.109535 -1.662677 12 H 12 1.4430 1.100 1.815307 -1.158245 -0.183871 13 H 13 1.4430 1.100 0.363201 -2.171042 -0.315362 14 Cl 14 1.9735 1.100 1.003923 1.799263 -0.615143 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.49D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006550 0.011734 -0.004010 Rot= 1.000000 -0.000000 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3871488. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 778 313. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-15 for 887 600. Error on total polarization charges = 0.00608 SCF Done: E(RB3LYP) = -618.041787045 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013573563 0.024331136 -0.008319995 2 6 0.000530617 0.000950564 -0.000550478 3 1 -0.000013447 -0.000027143 0.000026352 4 1 -0.000019391 -0.000020475 0.000024237 5 1 -0.000043275 -0.000068268 -0.000171913 6 6 0.000739881 0.000941879 -0.000239835 7 1 -0.000020689 -0.000016569 -0.000006257 8 1 0.000144896 -0.000078054 0.000090559 9 1 -0.000031133 -0.000020487 0.000001120 10 6 0.000414314 0.001121205 -0.000238474 11 1 -0.000004241 -0.000036646 0.000000662 12 1 0.000000486 -0.000036390 0.000010549 13 1 -0.000139283 0.000081054 0.000097010 14 17 -0.015132297 -0.027121806 0.009276461 ------------------------------------------------------------------- Cartesian Forces: Max 0.027121806 RMS 0.006727131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032413446 RMS 0.004056648 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 16 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.02763 0.04898 Eigenvalues --- 0.05389 0.05391 0.05927 0.05928 0.05929 Eigenvalues --- 0.07786 0.07793 0.15772 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17257 0.20870 0.20872 0.29091 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34189 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36170 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.70827307D-05 EMin= 4.17190396D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00378775 RMS(Int)= 0.00001838 Iteration 2 RMS(Cart)= 0.00002521 RMS(Int)= 0.00001290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001290 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84257 -0.00059 0.00000 -0.00246 -0.00246 2.84011 R2 2.84255 -0.00059 0.00000 -0.00246 -0.00246 2.84009 R3 2.84253 -0.00059 0.00000 -0.00246 -0.00246 2.84007 R4 4.36149 -0.03241 0.00000 0.00000 0.00000 4.36149 R5 2.06347 -0.00000 0.00000 -0.00018 -0.00018 2.06329 R6 2.06346 -0.00000 0.00000 -0.00018 -0.00018 2.06328 R7 2.08150 0.00001 0.00000 0.00049 0.00049 2.08200 R8 2.06344 0.00000 0.00000 -0.00018 -0.00018 2.06326 R9 2.08144 0.00001 0.00000 0.00049 0.00049 2.08194 R10 2.06342 -0.00000 0.00000 -0.00018 -0.00018 2.06324 R11 2.06352 -0.00000 0.00000 -0.00018 -0.00018 2.06334 R12 2.06345 0.00000 0.00000 -0.00018 -0.00018 2.06328 R13 2.08151 0.00001 0.00000 0.00050 0.00050 2.08201 A1 2.02550 0.00011 0.00000 0.00376 0.00371 2.02920 A2 2.02580 0.00010 0.00000 0.00370 0.00364 2.02944 A3 1.77321 -0.00016 0.00000 -0.00567 -0.00566 1.76755 A4 2.02522 0.00010 0.00000 0.00366 0.00361 2.02883 A5 1.77326 -0.00016 0.00000 -0.00566 -0.00564 1.76762 A6 1.77406 -0.00015 0.00000 -0.00556 -0.00554 1.76852 A7 1.95063 0.00008 0.00000 0.00046 0.00046 1.95109 A8 1.95025 0.00008 0.00000 0.00047 0.00047 1.95072 A9 1.87860 -0.00031 0.00000 -0.00135 -0.00135 1.87725 A10 1.90940 -0.00002 0.00000 0.00088 0.00088 1.91028 A11 1.88643 0.00008 0.00000 -0.00027 -0.00028 1.88615 A12 1.88609 0.00008 0.00000 -0.00028 -0.00028 1.88581 A13 1.95054 0.00008 0.00000 0.00043 0.00043 1.95097 A14 1.87826 -0.00031 0.00000 -0.00136 -0.00136 1.87690 A15 1.95057 0.00008 0.00000 0.00051 0.00051 1.95109 A16 1.88599 0.00009 0.00000 -0.00030 -0.00030 1.88569 A17 1.90952 -0.00002 0.00000 0.00086 0.00086 1.91038 A18 1.88650 0.00008 0.00000 -0.00024 -0.00024 1.88625 A19 1.95063 0.00008 0.00000 0.00049 0.00049 1.95112 A20 1.95073 0.00008 0.00000 0.00048 0.00048 1.95121 A21 1.87808 -0.00031 0.00000 -0.00140 -0.00140 1.87667 A22 1.90955 -0.00002 0.00000 0.00089 0.00089 1.91044 A23 1.88623 0.00008 0.00000 -0.00029 -0.00029 1.88595 A24 1.88615 0.00008 0.00000 -0.00028 -0.00028 1.88587 D1 -2.98148 0.00020 0.00000 0.00742 0.00742 -2.97406 D2 -0.83518 0.00029 0.00000 0.00924 0.00925 -0.82593 D3 1.23294 0.00024 0.00000 0.00833 0.00834 1.24128 D4 0.83127 -0.00028 0.00000 -0.00960 -0.00961 0.82166 D5 2.97757 -0.00020 0.00000 -0.00777 -0.00778 2.96979 D6 -1.23749 -0.00024 0.00000 -0.00868 -0.00869 -1.24618 D7 -1.07564 -0.00005 0.00000 -0.00113 -0.00113 -1.07678 D8 1.07066 0.00004 0.00000 0.00069 0.00069 1.07135 D9 3.13878 -0.00000 0.00000 -0.00022 -0.00022 3.13857 D10 2.97516 -0.00020 0.00000 -0.00850 -0.00850 2.96666 D11 -1.24006 -0.00024 0.00000 -0.00947 -0.00947 -1.24953 D12 0.82854 -0.00029 0.00000 -0.01032 -0.01032 0.81822 D13 -0.83737 0.00028 0.00000 0.00853 0.00853 -0.82883 D14 1.23060 0.00024 0.00000 0.00756 0.00756 1.23816 D15 -2.98399 0.00019 0.00000 0.00670 0.00671 -2.97728 D16 1.06935 0.00004 0.00000 0.00006 0.00006 1.06941 D17 3.13731 -0.00000 0.00000 -0.00091 -0.00091 3.13641 D18 -1.07727 -0.00004 0.00000 -0.00176 -0.00176 -1.07903 D19 -2.97995 0.00019 0.00000 0.00749 0.00750 -2.97246 D20 -0.83311 0.00029 0.00000 0.00937 0.00938 -0.82373 D21 1.23504 0.00024 0.00000 0.00843 0.00844 1.24348 D22 0.83269 -0.00029 0.00000 -0.00956 -0.00957 0.82312 D23 2.97953 -0.00020 0.00000 -0.00768 -0.00768 2.97185 D24 -1.23550 -0.00024 0.00000 -0.00862 -0.00862 -1.24413 D25 -1.07355 -0.00005 0.00000 -0.00104 -0.00104 -1.07459 D26 1.07329 0.00005 0.00000 0.00084 0.00084 1.07413 D27 3.14144 0.00000 0.00000 -0.00010 -0.00010 3.14135 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.012809 0.001800 NO RMS Displacement 0.003784 0.001200 NO Predicted change in Energy=-2.357575D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077316 -0.138826 0.047498 2 6 0 -0.009186 -0.016278 1.543863 3 1 0 1.021900 -0.000068 1.902648 4 1 0 -0.532648 0.872621 1.901580 5 1 0 -0.506379 -0.900964 1.972783 6 6 0 -1.431960 0.052970 -0.574516 7 1 0 -1.371904 0.123916 -1.662383 8 1 0 -2.040715 -0.830241 -0.323257 9 1 0 -1.937746 0.936412 -0.179818 10 6 0 0.796444 -1.191705 -0.574354 11 1 0 0.821016 -1.107104 -1.662668 12 1 0 1.815327 -1.155629 -0.183604 13 1 0 0.366919 -2.173295 -0.317742 14 17 0 1.000089 1.792485 -0.612882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502919 0.000000 3 H 2.160813 1.091847 0.000000 4 H 2.160548 1.091840 1.782753 0.000000 5 H 2.114632 1.101745 1.775435 1.775207 0.000000 6 C 1.502913 2.552765 3.487203 2.758920 2.873224 7 H 2.160714 3.486641 4.295942 3.737210 3.874782 8 H 2.114344 2.876766 3.876010 3.181808 2.762424 9 H 2.160789 2.756454 3.738070 2.512088 3.171506 10 C 1.502901 2.552942 2.757965 3.486857 2.875723 11 H 2.160841 3.487259 3.738631 4.295996 3.875690 12 H 2.160879 2.758824 2.513423 3.738285 3.178865 13 H 2.114193 2.873978 3.175224 3.874559 2.761880 14 Cl 2.308000 2.990285 3.088951 3.085118 4.026136 6 7 8 9 10 6 C 0.000000 7 H 1.091831 0.000000 8 H 1.101714 1.775100 0.000000 9 H 1.091822 1.782786 1.775455 0.000000 10 C 2.552450 2.759782 2.871093 3.487167 0.000000 11 H 2.757852 2.514818 3.171779 3.739729 1.091874 12 H 3.486890 3.739314 3.872266 4.296767 1.091838 13 H 2.873700 3.179424 2.756905 3.873084 1.101753 14 Cl 2.990359 3.084141 4.026048 3.090514 2.991379 11 12 13 14 11 H 0.000000 12 H 1.782874 0.000000 13 H 1.775330 1.775254 0.000000 14 Cl 3.088970 3.088733 4.026838 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4312834 2.4745576 2.4742426 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 227.4665232977 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.077316 -0.138826 0.047498 2 C 2 1.9255 1.100 -0.009186 -0.016278 1.543863 3 H 3 1.4430 1.100 1.021900 -0.000068 1.902648 4 H 4 1.4430 1.100 -0.532648 0.872621 1.901580 5 H 5 1.4430 1.100 -0.506379 -0.900964 1.972783 6 C 6 1.9255 1.100 -1.431960 0.052970 -0.574516 7 H 7 1.4430 1.100 -1.371904 0.123916 -1.662383 8 H 8 1.4430 1.100 -2.040715 -0.830241 -0.323257 9 H 9 1.4430 1.100 -1.937746 0.936412 -0.179818 10 C 10 1.9255 1.100 0.796444 -1.191705 -0.574354 11 H 11 1.4430 1.100 0.821016 -1.107104 -1.662668 12 H 12 1.4430 1.100 1.815327 -1.155629 -0.183604 13 H 13 1.4430 1.100 0.366919 -2.173295 -0.317742 14 Cl 14 1.9735 1.100 1.000089 1.792485 -0.612882 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.50D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.002917 -0.005174 0.001769 Rot= 1.000000 0.000012 -0.000006 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3885132. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1115 1114. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 702 237. Error on total polarization charges = 0.00606 SCF Done: E(RB3LYP) = -618.041811109 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014687318 0.026329680 -0.009003149 2 6 0.000010018 0.000021411 0.000000289 3 1 -0.000003323 -0.000002771 0.000003770 4 1 -0.000005104 -0.000000915 0.000000272 5 1 -0.000003920 0.000000941 -0.000004969 6 6 0.000007601 0.000023540 -0.000012620 7 1 0.000003941 0.000000922 -0.000003903 8 1 0.000003759 0.000002160 -0.000004256 9 1 -0.000000600 0.000000617 -0.000002255 10 6 0.000016754 0.000016397 -0.000008259 11 1 0.000002921 -0.000000772 0.000000613 12 1 0.000000410 -0.000001838 0.000004866 13 1 0.000000824 0.000003543 0.000001149 14 17 -0.014720601 -0.026392914 0.009028453 ------------------------------------------------------------------- Cartesian Forces: Max 0.026392914 RMS 0.006874423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031540370 RMS 0.003942548 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 16 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.41D-05 DEPred=-2.36D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 5.0454D-01 1.1592D-01 Trust test= 1.02D+00 RLast= 3.86D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.02688 0.04889 Eigenvalues --- 0.05382 0.05384 0.05935 0.05937 0.05938 Eigenvalues --- 0.07827 0.07834 0.15767 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17249 0.21025 0.21029 0.29123 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34189 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36171 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17171654D-03 Quartic linear search produced a step of 0.02497. Iteration 1 RMS(Cart)= 0.00013050 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84011 -0.00000 -0.00006 0.00005 -0.00001 2.84009 R2 2.84009 0.00000 -0.00006 0.00005 -0.00001 2.84008 R3 2.84007 0.00000 -0.00006 0.00005 -0.00001 2.84006 R4 4.36149 -0.03154 0.00000 0.00000 0.00000 4.36149 R5 2.06329 0.00000 -0.00000 0.00000 -0.00000 2.06329 R6 2.06328 0.00000 -0.00000 0.00000 -0.00000 2.06328 R7 2.08200 -0.00000 0.00001 -0.00001 0.00000 2.08200 R8 2.06326 0.00000 -0.00000 0.00000 -0.00000 2.06326 R9 2.08194 -0.00000 0.00001 -0.00001 0.00001 2.08194 R10 2.06324 0.00000 -0.00000 0.00000 -0.00000 2.06324 R11 2.06334 0.00000 -0.00000 0.00000 -0.00000 2.06334 R12 2.06328 0.00000 -0.00000 0.00000 -0.00000 2.06327 R13 2.08201 -0.00000 0.00001 -0.00001 0.00000 2.08202 A1 2.02920 0.00000 0.00009 0.00001 0.00010 2.02931 A2 2.02944 0.00000 0.00009 0.00001 0.00010 2.02954 A3 1.76755 -0.00000 -0.00014 -0.00002 -0.00016 1.76739 A4 2.02883 0.00000 0.00009 0.00002 0.00011 2.02893 A5 1.76762 -0.00000 -0.00014 -0.00001 -0.00015 1.76746 A6 1.76852 -0.00000 -0.00014 -0.00002 -0.00016 1.76836 A7 1.95109 0.00000 0.00001 -0.00000 0.00001 1.95110 A8 1.95072 0.00000 0.00001 -0.00001 0.00000 1.95072 A9 1.87725 -0.00000 -0.00003 0.00002 -0.00001 1.87724 A10 1.91028 0.00000 0.00002 -0.00000 0.00002 1.91031 A11 1.88615 0.00000 -0.00001 -0.00000 -0.00001 1.88614 A12 1.88581 0.00000 -0.00001 -0.00001 -0.00001 1.88579 A13 1.95097 0.00000 0.00001 -0.00001 0.00000 1.95098 A14 1.87690 -0.00000 -0.00003 0.00003 -0.00000 1.87690 A15 1.95109 0.00000 0.00001 -0.00000 0.00001 1.95110 A16 1.88569 0.00000 -0.00001 -0.00001 -0.00001 1.88568 A17 1.91038 -0.00000 0.00002 -0.00000 0.00002 1.91040 A18 1.88625 0.00000 -0.00001 -0.00001 -0.00002 1.88624 A19 1.95112 0.00000 0.00001 -0.00000 0.00001 1.95113 A20 1.95121 0.00000 0.00001 -0.00001 0.00000 1.95121 A21 1.87667 -0.00000 -0.00004 0.00004 0.00000 1.87667 A22 1.91044 0.00000 0.00002 -0.00000 0.00002 1.91046 A23 1.88595 0.00000 -0.00001 -0.00000 -0.00001 1.88593 A24 1.88587 -0.00000 -0.00001 -0.00001 -0.00002 1.88585 D1 -2.97406 0.00001 0.00019 0.00002 0.00020 -2.97386 D2 -0.82593 0.00001 0.00023 0.00001 0.00024 -0.82569 D3 1.24128 0.00001 0.00021 0.00001 0.00022 1.24150 D4 0.82166 -0.00001 -0.00024 -0.00004 -0.00028 0.82138 D5 2.96979 -0.00001 -0.00019 -0.00005 -0.00024 2.96955 D6 -1.24618 -0.00001 -0.00022 -0.00005 -0.00027 -1.24645 D7 -1.07678 -0.00000 -0.00003 -0.00001 -0.00004 -1.07681 D8 1.07135 0.00000 0.00002 -0.00002 0.00000 1.07136 D9 3.13857 -0.00000 -0.00001 -0.00001 -0.00002 3.13854 D10 2.96666 -0.00001 -0.00021 -0.00009 -0.00030 2.96636 D11 -1.24953 -0.00001 -0.00024 -0.00008 -0.00032 -1.24985 D12 0.81822 -0.00001 -0.00026 -0.00007 -0.00033 0.81788 D13 -0.82883 0.00001 0.00021 -0.00003 0.00018 -0.82866 D14 1.23816 0.00001 0.00019 -0.00003 0.00016 1.23832 D15 -2.97728 0.00001 0.00017 -0.00002 0.00015 -2.97713 D16 1.06941 0.00000 0.00000 -0.00006 -0.00006 1.06935 D17 3.13641 -0.00000 -0.00002 -0.00005 -0.00007 3.13633 D18 -1.07903 -0.00000 -0.00004 -0.00005 -0.00009 -1.07912 D19 -2.97246 0.00001 0.00019 -0.00003 0.00016 -2.97230 D20 -0.82373 0.00001 0.00023 -0.00004 0.00019 -0.82354 D21 1.24348 0.00001 0.00021 -0.00004 0.00017 1.24365 D22 0.82312 -0.00001 -0.00024 -0.00008 -0.00032 0.82280 D23 2.97185 -0.00001 -0.00019 -0.00010 -0.00029 2.97156 D24 -1.24413 -0.00001 -0.00022 -0.00010 -0.00031 -1.24444 D25 -1.07459 -0.00000 -0.00003 -0.00006 -0.00009 -1.07468 D26 1.07413 0.00000 0.00002 -0.00008 -0.00005 1.07408 D27 3.14135 -0.00000 -0.00000 -0.00008 -0.00008 3.14127 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.593862D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5029 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5029 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5029 -DE/DX = 0.0 ! ! R4 R(1,14) 2.308 -DE/DX = -0.0315 ! ! R5 R(2,3) 1.0918 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0918 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1017 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0918 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1017 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0918 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0919 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0918 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.2648 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.2784 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.2731 -DE/DX = 0.0 ! ! A4 A(6,1,10) 116.2432 -DE/DX = 0.0 ! ! A5 A(6,1,14) 101.277 -DE/DX = 0.0 ! ! A6 A(10,1,14) 101.3288 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7891 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.768 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.5585 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.4513 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0687 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.0489 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.7825 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.5385 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.7891 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0423 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.4567 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0744 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.791 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.7962 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.5255 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.4604 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.0568 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.0526 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -170.4012 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -47.3223 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 71.1201 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 47.0778 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 170.1566 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -71.4009 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.6947 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.3841 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8265 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 169.977 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -71.5929 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 46.8803 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -47.4887 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 70.9414 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -170.5854 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.2728 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.703 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.8238 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -170.3093 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -47.1964 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 71.2461 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 47.1614 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 170.2743 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -71.2832 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.5696 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.5433 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9858 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078359 -0.140691 0.048134 2 6 0 -0.010113 -0.017935 1.544470 3 1 0 1.020997 -0.001719 1.903187 4 1 0 -0.533540 0.871014 1.902107 5 1 0 -0.507301 -0.902553 1.973542 6 6 0 -1.432927 0.051318 -0.573968 7 1 0 -1.372778 0.122368 -1.661822 8 1 0 -2.041794 -0.831862 -0.322860 9 1 0 -1.938666 0.934755 -0.179203 10 6 0 0.795537 -1.193404 -0.573797 11 1 0 0.820048 -1.108767 -1.662109 12 1 0 1.814425 -1.157199 -0.183075 13 1 0 0.366179 -2.175074 -0.317206 14 17 0 1.012132 1.814042 -0.620254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502913 0.000000 3 H 2.160813 1.091846 0.000000 4 H 2.160544 1.091839 1.782765 0.000000 5 H 2.114620 1.101747 1.775428 1.775199 0.000000 6 C 1.502908 2.552837 3.487241 2.758939 2.873405 7 H 2.160711 3.486668 4.295910 3.737162 3.874969 8 H 2.114340 2.877000 3.876223 3.181995 2.762811 9 H 2.160789 2.756445 3.738039 2.512029 3.171564 10 C 1.502896 2.553009 2.757969 3.486885 2.875920 11 H 2.160842 3.487296 3.738619 4.295972 3.875866 12 H 2.160874 2.758853 2.513394 3.738258 3.179033 13 H 2.114190 2.874140 3.175279 3.874725 2.762209 14 Cl 2.336000 3.014491 3.108830 3.104950 4.051709 6 7 8 9 10 6 C 0.000000 7 H 1.091830 0.000000 8 H 1.101718 1.775094 0.000000 9 H 1.091821 1.782796 1.775446 0.000000 10 C 2.552525 2.759827 2.871259 3.487210 0.000000 11 H 2.757851 2.514792 3.171814 3.739719 1.091873 12 H 3.486919 3.739285 3.872442 4.296741 1.091837 13 H 2.873939 3.179655 2.757278 3.873292 1.101755 14 Cl 3.014573 3.103937 4.051632 3.110448 3.015593 11 12 13 14 11 H 0.000000 12 H 1.782884 0.000000 13 H 1.775323 1.775240 0.000000 14 Cl 3.108886 3.108549 4.052424 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4310503 2.4375360 2.4372351 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 226.5961938421 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.078359 -0.140691 0.048134 2 C 2 1.9255 1.100 -0.010113 -0.017935 1.544470 3 H 3 1.4430 1.100 1.020997 -0.001719 1.903187 4 H 4 1.4430 1.100 -0.533540 0.871014 1.902107 5 H 5 1.4430 1.100 -0.507301 -0.902553 1.973542 6 C 6 1.9255 1.100 -1.432927 0.051318 -0.573968 7 H 7 1.4430 1.100 -1.372778 0.122368 -1.661822 8 H 8 1.4430 1.100 -2.041794 -0.831862 -0.322860 9 H 9 1.4430 1.100 -1.938666 0.934755 -0.179203 10 C 10 1.9255 1.100 0.795537 -1.193404 -0.573797 11 H 11 1.4430 1.100 0.820048 -1.108767 -1.662109 12 H 12 1.4430 1.100 1.814425 -1.157199 -0.183075 13 H 13 1.4430 1.100 0.366179 -2.175074 -0.317206 14 Cl 14 1.9735 1.100 1.012132 1.814042 -0.620254 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.54D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006554 0.011739 -0.004014 Rot= 1.000000 0.000000 0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3905643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 359. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 694 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 359. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 709 235. Error on total polarization charges = 0.00607 SCF Done: E(RB3LYP) = -618.040121071 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013588030 0.024356709 -0.008329479 2 6 0.000512117 0.000917854 -0.000543736 3 1 -0.000011894 -0.000027916 0.000026669 4 1 -0.000021179 -0.000019079 0.000025074 5 1 -0.000043771 -0.000065791 -0.000165063 6 6 0.000724915 0.000908488 -0.000227250 7 1 -0.000018837 -0.000017620 -0.000008366 8 1 0.000138894 -0.000074699 0.000085402 9 1 -0.000030433 -0.000017672 0.000000687 10 6 0.000393931 0.001091416 -0.000225718 11 1 -0.000004132 -0.000037288 -0.000000523 12 1 0.000003718 -0.000036158 0.000013688 13 1 -0.000135116 0.000076775 0.000093727 14 17 -0.015096244 -0.027055021 0.009254887 ------------------------------------------------------------------- Cartesian Forces: Max 0.027055021 RMS 0.006720782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032334557 RMS 0.004046466 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 17 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.02688 0.04889 Eigenvalues --- 0.05382 0.05384 0.05935 0.05937 0.05938 Eigenvalues --- 0.07828 0.07835 0.15767 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17249 0.21030 0.21033 0.29123 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34189 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36171 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.47431552D-05 EMin= 4.17171590D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00373306 RMS(Int)= 0.00001774 Iteration 2 RMS(Cart)= 0.00002426 RMS(Int)= 0.00001245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001245 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84009 -0.00057 0.00000 -0.00239 -0.00239 2.83771 R2 2.84008 -0.00057 0.00000 -0.00238 -0.00238 2.83770 R3 2.84006 -0.00057 0.00000 -0.00238 -0.00238 2.83768 R4 4.41440 -0.03233 0.00000 0.00000 0.00000 4.41440 R5 2.06329 0.00000 0.00000 -0.00017 -0.00017 2.06312 R6 2.06328 0.00000 0.00000 -0.00017 -0.00017 2.06310 R7 2.08200 0.00001 0.00000 0.00048 0.00048 2.08248 R8 2.06326 0.00000 0.00000 -0.00017 -0.00017 2.06309 R9 2.08194 0.00001 0.00000 0.00048 0.00048 2.08243 R10 2.06324 0.00000 0.00000 -0.00017 -0.00017 2.06308 R11 2.06334 -0.00000 0.00000 -0.00017 -0.00017 2.06317 R12 2.06327 0.00000 0.00000 -0.00016 -0.00016 2.06311 R13 2.08202 0.00001 0.00000 0.00049 0.00049 2.08251 A1 2.02931 0.00010 0.00000 0.00362 0.00356 2.03287 A2 2.02954 0.00009 0.00000 0.00353 0.00347 2.03301 A3 1.76739 -0.00015 0.00000 -0.00558 -0.00556 1.76183 A4 2.02893 0.00010 0.00000 0.00352 0.00346 2.03240 A5 1.76746 -0.00016 0.00000 -0.00558 -0.00557 1.76190 A6 1.76836 -0.00015 0.00000 -0.00545 -0.00544 1.76292 A7 1.95110 0.00007 0.00000 0.00044 0.00044 1.95154 A8 1.95072 0.00008 0.00000 0.00046 0.00046 1.95119 A9 1.87724 -0.00029 0.00000 -0.00129 -0.00129 1.87594 A10 1.91031 -0.00002 0.00000 0.00087 0.00087 1.91118 A11 1.88614 0.00008 0.00000 -0.00028 -0.00028 1.88586 A12 1.88579 0.00008 0.00000 -0.00029 -0.00029 1.88550 A13 1.95098 0.00007 0.00000 0.00041 0.00041 1.95138 A14 1.87690 -0.00030 0.00000 -0.00128 -0.00128 1.87561 A15 1.95110 0.00008 0.00000 0.00049 0.00049 1.95159 A16 1.88568 0.00008 0.00000 -0.00031 -0.00031 1.88537 A17 1.91040 -0.00002 0.00000 0.00085 0.00085 1.91124 A18 1.88624 0.00008 0.00000 -0.00025 -0.00025 1.88599 A19 1.95113 0.00008 0.00000 0.00049 0.00049 1.95162 A20 1.95121 0.00008 0.00000 0.00046 0.00046 1.95167 A21 1.87667 -0.00030 0.00000 -0.00134 -0.00134 1.87534 A22 1.91046 -0.00002 0.00000 0.00088 0.00088 1.91134 A23 1.88593 0.00008 0.00000 -0.00030 -0.00030 1.88563 A24 1.88585 0.00008 0.00000 -0.00029 -0.00029 1.88556 D1 -2.97386 0.00019 0.00000 0.00729 0.00729 -2.96657 D2 -0.82569 0.00028 0.00000 0.00909 0.00910 -0.81659 D3 1.24150 0.00023 0.00000 0.00819 0.00820 1.24969 D4 0.82138 -0.00028 0.00000 -0.00957 -0.00958 0.81180 D5 2.96955 -0.00019 0.00000 -0.00777 -0.00778 2.96177 D6 -1.24645 -0.00023 0.00000 -0.00867 -0.00868 -1.25512 D7 -1.07681 -0.00005 0.00000 -0.00120 -0.00120 -1.07801 D8 1.07136 0.00004 0.00000 0.00060 0.00060 1.07196 D9 3.13854 -0.00000 0.00000 -0.00030 -0.00030 3.13825 D10 2.96636 -0.00019 0.00000 -0.00839 -0.00839 2.95796 D11 -1.24985 -0.00023 0.00000 -0.00934 -0.00934 -1.25919 D12 0.81788 -0.00028 0.00000 -0.01016 -0.01016 0.80772 D13 -0.82866 0.00027 0.00000 0.00847 0.00848 -0.82018 D14 1.23832 0.00023 0.00000 0.00752 0.00753 1.24585 D15 -2.97713 0.00019 0.00000 0.00670 0.00671 -2.97042 D16 1.06935 0.00004 0.00000 0.00010 0.00010 1.06945 D17 3.13633 -0.00000 0.00000 -0.00085 -0.00085 3.13548 D18 -1.07912 -0.00004 0.00000 -0.00167 -0.00167 -1.08079 D19 -2.97230 0.00019 0.00000 0.00737 0.00738 -2.96492 D20 -0.82354 0.00028 0.00000 0.00922 0.00923 -0.81431 D21 1.24365 0.00023 0.00000 0.00830 0.00830 1.25195 D22 0.82280 -0.00028 0.00000 -0.00952 -0.00953 0.81327 D23 2.97156 -0.00019 0.00000 -0.00767 -0.00768 2.96388 D24 -1.24444 -0.00023 0.00000 -0.00860 -0.00861 -1.25305 D25 -1.07468 -0.00004 0.00000 -0.00107 -0.00107 -1.07575 D26 1.07408 0.00005 0.00000 0.00078 0.00078 1.07486 D27 3.14127 0.00000 0.00000 -0.00015 -0.00015 3.14112 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.012590 0.001800 NO RMS Displacement 0.003730 0.001200 NO Predicted change in Energy=-2.240358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082093 -0.147353 0.050430 2 6 0 -0.009808 -0.017418 1.544700 3 1 0 1.022024 -0.000601 1.901034 4 1 0 -0.532636 0.872734 1.899936 5 1 0 -0.506447 -0.900488 1.978227 6 6 0 -1.433033 0.051754 -0.574282 7 1 0 -1.370223 0.124344 -1.661794 8 1 0 -2.045345 -0.830226 -0.326231 9 1 0 -1.936826 0.935702 -0.178419 10 6 0 0.795921 -1.193325 -0.574025 11 1 0 0.819654 -1.106398 -1.662084 12 1 0 1.814435 -1.154557 -0.182816 13 1 0 0.369904 -2.177280 -0.319506 14 17 0 1.008314 1.807404 -0.618025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501650 0.000000 3 H 2.159941 1.091757 0.000000 4 H 2.159685 1.091747 1.783166 0.000000 5 H 2.112744 1.102002 1.775381 1.775142 0.000000 6 C 1.501648 2.553515 3.486722 2.757985 2.877608 7 H 2.159817 3.486033 4.293273 3.734643 3.878935 8 H 2.112474 2.881745 3.880430 3.184993 2.771943 9 H 2.159957 2.755172 3.735716 2.509038 3.173121 10 C 1.501635 2.553615 2.756742 3.486279 2.880261 11 H 2.160004 3.486739 3.736248 4.293441 3.879794 12 H 2.160019 2.757763 2.510370 3.735840 3.181375 13 H 2.112287 2.878272 3.177104 3.878542 2.770878 14 Cl 2.336000 3.007312 3.100762 3.096492 4.045701 6 7 8 9 10 6 C 0.000000 7 H 1.091740 0.000000 8 H 1.101973 1.775028 0.000000 9 H 1.091732 1.783183 1.775423 0.000000 10 C 2.553127 2.758926 2.875071 3.486712 0.000000 11 H 2.756669 2.512029 3.173168 3.737595 1.091784 12 H 3.486327 3.736979 3.876037 4.294317 1.091750 13 H 2.878209 3.182335 2.765507 3.877056 1.102015 14 Cl 3.007391 3.095090 4.045624 3.102735 3.008558 11 12 13 14 11 H 0.000000 12 H 1.783295 0.000000 13 H 1.775269 1.775194 0.000000 14 Cl 3.100950 3.100395 4.046528 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4290480 2.4467610 2.4464401 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 226.8046038205 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.082093 -0.147353 0.050430 2 C 2 1.9255 1.100 -0.009808 -0.017418 1.544700 3 H 3 1.4430 1.100 1.022024 -0.000601 1.901034 4 H 4 1.4430 1.100 -0.532636 0.872734 1.899936 5 H 5 1.4430 1.100 -0.506447 -0.900488 1.978227 6 C 6 1.9255 1.100 -1.433033 0.051754 -0.574282 7 H 7 1.4430 1.100 -1.370223 0.124344 -1.661794 8 H 8 1.4430 1.100 -2.045345 -0.830226 -0.326231 9 H 9 1.4430 1.100 -1.936826 0.935702 -0.178419 10 C 10 1.9255 1.100 0.795921 -1.193325 -0.574025 11 H 11 1.4430 1.100 0.819654 -1.106398 -1.662084 12 H 12 1.4430 1.100 1.814435 -1.154557 -0.182816 13 H 13 1.4430 1.100 0.369904 -2.177280 -0.319506 14 Cl 14 1.9735 1.100 1.008314 1.807404 -0.618025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.54D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.002889 -0.005080 0.001743 Rot= 1.000000 0.000010 -0.000007 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3919347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 864. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1130 1046. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1124 1104. Error on total polarization charges = 0.00606 SCF Done: E(RB3LYP) = -618.040143919 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014672734 0.026304047 -0.008995361 2 6 0.000008299 0.000019470 0.000000131 3 1 -0.000004186 -0.000002888 0.000004386 4 1 -0.000005732 -0.000000385 -0.000000088 5 1 -0.000004775 0.000001823 -0.000004714 6 6 0.000007096 0.000021907 -0.000012399 7 1 0.000004932 0.000001380 -0.000004853 8 1 0.000003397 0.000002622 -0.000004890 9 1 -0.000000082 0.000000986 -0.000003397 10 6 0.000015924 0.000015122 -0.000006698 11 1 0.000003569 -0.000001213 0.000001264 12 1 0.000000131 -0.000002822 0.000006151 13 1 0.000000996 0.000003416 0.000001261 14 17 -0.014702303 -0.026363465 0.009019207 ------------------------------------------------------------------- Cartesian Forces: Max 0.026363465 RMS 0.006867187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031504540 RMS 0.003938069 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 17 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.28D-05 DEPred=-2.24D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 5.0454D-01 1.1463D-01 Trust test= 1.02D+00 RLast= 3.82D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.02617 0.04880 Eigenvalues --- 0.05375 0.05377 0.05943 0.05945 0.05946 Eigenvalues --- 0.07868 0.07875 0.15763 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17244 0.21184 0.21188 0.29155 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34190 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36172 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17150845D-03 Quartic linear search produced a step of 0.02406. Iteration 1 RMS(Cart)= 0.00012379 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83771 0.00000 -0.00006 0.00005 -0.00001 2.83770 R2 2.83770 0.00000 -0.00006 0.00005 -0.00001 2.83770 R3 2.83768 0.00000 -0.00006 0.00005 -0.00001 2.83767 R4 4.41440 -0.03150 0.00000 0.00000 -0.00000 4.41440 R5 2.06312 0.00000 -0.00000 0.00000 -0.00000 2.06312 R6 2.06310 0.00000 -0.00000 0.00000 -0.00000 2.06310 R7 2.08248 -0.00000 0.00001 -0.00001 0.00000 2.08248 R8 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06309 R9 2.08243 -0.00000 0.00001 -0.00001 0.00001 2.08243 R10 2.06308 0.00000 -0.00000 0.00000 -0.00000 2.06307 R11 2.06317 0.00000 -0.00000 0.00000 -0.00000 2.06317 R12 2.06311 0.00000 -0.00000 0.00000 -0.00000 2.06311 R13 2.08251 -0.00000 0.00001 -0.00001 0.00000 2.08251 A1 2.03287 0.00000 0.00009 0.00001 0.00009 2.03296 A2 2.03301 0.00000 0.00008 0.00001 0.00009 2.03310 A3 1.76183 -0.00000 -0.00013 -0.00002 -0.00015 1.76167 A4 2.03240 0.00000 0.00008 0.00002 0.00010 2.03250 A5 1.76190 -0.00000 -0.00013 -0.00001 -0.00015 1.76175 A6 1.76292 -0.00000 -0.00013 -0.00002 -0.00015 1.76277 A7 1.95154 0.00000 0.00001 -0.00000 0.00001 1.95155 A8 1.95119 0.00000 0.00001 -0.00001 0.00000 1.95119 A9 1.87594 -0.00000 -0.00003 0.00002 -0.00001 1.87594 A10 1.91118 0.00000 0.00002 -0.00000 0.00002 1.91120 A11 1.88586 0.00000 -0.00001 -0.00001 -0.00001 1.88585 A12 1.88550 0.00000 -0.00001 -0.00001 -0.00002 1.88549 A13 1.95138 0.00000 0.00001 -0.00001 0.00000 1.95139 A14 1.87561 -0.00000 -0.00003 0.00003 -0.00000 1.87561 A15 1.95159 0.00000 0.00001 -0.00001 0.00001 1.95159 A16 1.88537 0.00000 -0.00001 -0.00000 -0.00001 1.88536 A17 1.91124 -0.00000 0.00002 -0.00000 0.00002 1.91126 A18 1.88599 0.00000 -0.00001 -0.00001 -0.00002 1.88598 A19 1.95162 0.00000 0.00001 -0.00000 0.00001 1.95162 A20 1.95167 0.00000 0.00001 -0.00001 0.00000 1.95168 A21 1.87534 -0.00000 -0.00003 0.00004 0.00000 1.87534 A22 1.91134 0.00000 0.00002 -0.00000 0.00002 1.91136 A23 1.88563 0.00000 -0.00001 -0.00001 -0.00001 1.88562 A24 1.88556 -0.00000 -0.00001 -0.00002 -0.00002 1.88554 D1 -2.96657 0.00001 0.00018 0.00001 0.00018 -2.96638 D2 -0.81659 0.00001 0.00022 -0.00000 0.00022 -0.81638 D3 1.24969 0.00001 0.00020 -0.00000 0.00020 1.24989 D4 0.81180 -0.00001 -0.00023 -0.00005 -0.00028 0.81152 D5 2.96177 -0.00001 -0.00019 -0.00006 -0.00025 2.96153 D6 -1.25512 -0.00001 -0.00021 -0.00006 -0.00027 -1.25539 D7 -1.07801 -0.00000 -0.00003 -0.00002 -0.00005 -1.07806 D8 1.07196 0.00000 0.00001 -0.00003 -0.00001 1.07195 D9 3.13825 -0.00000 -0.00001 -0.00003 -0.00003 3.13821 D10 2.95796 -0.00001 -0.00020 -0.00009 -0.00029 2.95767 D11 -1.25919 -0.00001 -0.00022 -0.00008 -0.00030 -1.25949 D12 0.80772 -0.00001 -0.00024 -0.00007 -0.00032 0.80740 D13 -0.82018 0.00001 0.00020 -0.00004 0.00017 -0.82001 D14 1.24585 0.00001 0.00018 -0.00002 0.00016 1.24601 D15 -2.97042 0.00000 0.00016 -0.00002 0.00014 -2.97028 D16 1.06945 0.00000 0.00000 -0.00006 -0.00006 1.06939 D17 3.13548 0.00000 -0.00002 -0.00005 -0.00007 3.13541 D18 -1.08079 -0.00000 -0.00004 -0.00005 -0.00009 -1.08088 D19 -2.96492 0.00001 0.00018 0.00000 0.00018 -2.96474 D20 -0.81431 0.00001 0.00022 -0.00001 0.00021 -0.81410 D21 1.25195 0.00001 0.00020 -0.00001 0.00019 1.25214 D22 0.81327 -0.00001 -0.00023 -0.00005 -0.00028 0.81299 D23 2.96388 -0.00000 -0.00018 -0.00006 -0.00025 2.96363 D24 -1.25305 -0.00001 -0.00021 -0.00007 -0.00027 -1.25332 D25 -1.07575 -0.00000 -0.00003 -0.00003 -0.00005 -1.07581 D26 1.07486 0.00000 0.00002 -0.00004 -0.00002 1.07483 D27 3.14112 -0.00000 -0.00000 -0.00004 -0.00005 3.14107 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000354 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-1.416450D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5016 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5016 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5016 -DE/DX = 0.0 ! ! R4 R(1,14) 2.336 -DE/DX = -0.0315 ! ! R5 R(2,3) 1.0918 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,5) 1.102 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,8) 1.102 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0917 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0918 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0918 -DE/DX = 0.0 ! ! R13 R(10,13) 1.102 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.4749 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.483 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.9452 -DE/DX = 0.0 ! ! A4 A(6,1,10) 116.4477 -DE/DX = 0.0 ! ! A5 A(6,1,14) 100.9492 -DE/DX = 0.0 ! ! A6 A(10,1,14) 101.0081 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8149 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.7947 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.4837 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.5024 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0518 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.0312 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.806 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.4647 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.8178 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0237 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.5062 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0594 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.8194 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.8227 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.4488 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.5119 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.0389 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.0347 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -169.9717 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -46.7873 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 71.6021 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 46.5128 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 169.6972 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -71.9133 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.7655 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.4188 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8083 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 169.4788 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -72.1463 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 46.2789 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -46.9927 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 71.3821 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -170.1926 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.275 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.6498 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.9249 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -169.8775 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -46.6567 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 71.7313 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 46.597 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 169.8178 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -71.7942 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.6361 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.5847 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9727 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083130 -0.149210 0.051062 2 6 0 -0.010733 -0.019074 1.545304 3 1 0 1.021120 -0.002261 1.901572 4 1 0 -0.533520 0.871133 1.900459 5 1 0 -0.507376 -0.902070 1.978980 6 6 0 -1.434000 0.050096 -0.573730 7 1 0 -1.371106 0.122790 -1.661230 8 1 0 -2.046419 -0.831853 -0.325820 9 1 0 -1.937748 0.934039 -0.177800 10 6 0 0.795016 -1.195021 -0.573467 11 1 0 0.818710 -1.108046 -1.661522 12 1 0 1.813526 -1.156148 -0.182264 13 1 0 0.369148 -2.179054 -0.318991 14 17 0 1.020353 1.828973 -0.625408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501644 0.000000 3 H 2.159943 1.091756 0.000000 4 H 2.159681 1.091746 1.783178 0.000000 5 H 2.112735 1.102003 1.775373 1.775133 0.000000 6 C 1.501645 2.553581 3.486757 2.758002 2.877773 7 H 2.159816 3.486057 4.293244 3.734595 3.879110 8 H 2.112474 2.881967 3.880631 3.185176 2.772307 9 H 2.159957 2.755159 3.735686 2.508979 3.173163 10 C 1.501631 2.553678 2.756741 3.486303 2.880456 11 H 2.160006 3.486770 3.736225 4.293412 3.879973 12 H 2.160016 2.757779 2.510326 3.735804 3.181528 13 H 2.112287 2.878440 3.177168 3.878712 2.771219 14 Cl 2.364000 3.031568 3.120745 3.116405 4.071288 6 7 8 9 10 6 C 0.000000 7 H 1.091740 0.000000 8 H 1.101976 1.775024 0.000000 9 H 1.091731 1.783192 1.775414 0.000000 10 C 2.553200 2.758974 2.875234 3.486753 0.000000 11 H 2.756681 2.512021 3.173224 3.737594 1.091783 12 H 3.486359 3.736964 3.876204 4.294294 1.091748 13 H 2.878427 3.182542 2.765856 3.877248 1.102016 14 Cl 3.031653 3.114974 4.071221 3.122758 3.032824 11 12 13 14 11 H 0.000000 12 H 1.783305 0.000000 13 H 1.775261 1.775178 0.000000 14 Cl 3.120942 3.120329 4.072130 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4288269 2.4102571 2.4099522 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 225.9456777693 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.083130 -0.149210 0.051062 2 C 2 1.9255 1.100 -0.010733 -0.019074 1.545304 3 H 3 1.4430 1.100 1.021120 -0.002261 1.901572 4 H 4 1.4430 1.100 -0.533520 0.871133 1.900459 5 H 5 1.4430 1.100 -0.507376 -0.902070 1.978980 6 C 6 1.9255 1.100 -1.434000 0.050096 -0.573730 7 H 7 1.4430 1.100 -1.371106 0.122790 -1.661230 8 H 8 1.4430 1.100 -2.046419 -0.831853 -0.325820 9 H 9 1.4430 1.100 -1.937748 0.934039 -0.177800 10 C 10 1.9255 1.100 0.795016 -1.195021 -0.573467 11 H 11 1.4430 1.100 0.818710 -1.108046 -1.661522 12 H 12 1.4430 1.100 1.813526 -1.156148 -0.182264 13 H 13 1.4430 1.100 0.369148 -2.179054 -0.318991 14 Cl 14 1.9735 1.100 1.020353 1.828973 -0.625408 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.58D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006555 0.011746 -0.004020 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3933075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 322. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 873 202. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 414. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1122 1061. Error on total polarization charges = 0.00604 SCF Done: E(RB3LYP) = -618.038458952 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013565035 0.024316240 -0.008316843 2 6 0.000494028 0.000885568 -0.000536780 3 1 -0.000010428 -0.000028115 0.000026919 4 1 -0.000023275 -0.000018357 0.000025974 5 1 -0.000043735 -0.000062985 -0.000158236 6 6 0.000709881 0.000876176 -0.000215658 7 1 -0.000017216 -0.000020171 -0.000009874 8 1 0.000133169 -0.000071860 0.000080599 9 1 -0.000029153 -0.000014721 0.000000307 10 6 0.000373575 0.001061704 -0.000213337 11 1 -0.000003737 -0.000037219 -0.000001800 12 1 0.000007544 -0.000033929 0.000016052 13 1 -0.000130253 0.000072789 0.000090526 14 17 -0.015025434 -0.026925119 0.009212151 ------------------------------------------------------------------- Cartesian Forces: Max 0.026925119 RMS 0.006697715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032180574 RMS 0.004026931 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 18 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.02617 0.04880 Eigenvalues --- 0.05375 0.05377 0.05943 0.05945 0.05946 Eigenvalues --- 0.07869 0.07876 0.15763 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17244 0.21188 0.21192 0.29155 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34190 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36172 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.25405164D-05 EMin= 4.17150769D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00368069 RMS(Int)= 0.00001712 Iteration 2 RMS(Cart)= 0.00002335 RMS(Int)= 0.00001202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001202 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83770 -0.00055 0.00000 -0.00231 -0.00231 2.83538 R2 2.83770 -0.00055 0.00000 -0.00231 -0.00231 2.83539 R3 2.83767 -0.00055 0.00000 -0.00231 -0.00231 2.83537 R4 4.46731 -0.03218 0.00000 0.00000 0.00000 4.46731 R5 2.06312 0.00000 0.00000 -0.00016 -0.00016 2.06296 R6 2.06310 0.00000 0.00000 -0.00016 -0.00016 2.06294 R7 2.08248 0.00001 0.00000 0.00047 0.00047 2.08295 R8 2.06309 0.00000 0.00000 -0.00016 -0.00016 2.06293 R9 2.08243 0.00000 0.00000 0.00047 0.00047 2.08290 R10 2.06307 0.00000 0.00000 -0.00016 -0.00016 2.06292 R11 2.06317 0.00000 0.00000 -0.00016 -0.00016 2.06301 R12 2.06311 0.00001 0.00000 -0.00015 -0.00015 2.06296 R13 2.08251 0.00001 0.00000 0.00048 0.00048 2.08299 A1 2.03296 0.00010 0.00000 0.00348 0.00342 2.03639 A2 2.03310 0.00008 0.00000 0.00337 0.00332 2.03642 A3 1.76167 -0.00014 0.00000 -0.00548 -0.00547 1.75621 A4 2.03250 0.00009 0.00000 0.00338 0.00333 2.03582 A5 1.76175 -0.00015 0.00000 -0.00551 -0.00550 1.75625 A6 1.76277 -0.00014 0.00000 -0.00535 -0.00534 1.75744 A7 1.95155 0.00007 0.00000 0.00043 0.00043 1.95198 A8 1.95119 0.00008 0.00000 0.00046 0.00046 1.95164 A9 1.87594 -0.00028 0.00000 -0.00124 -0.00124 1.87470 A10 1.91120 -0.00002 0.00000 0.00086 0.00086 1.91206 A11 1.88585 0.00008 0.00000 -0.00029 -0.00029 1.88556 A12 1.88549 0.00007 0.00000 -0.00031 -0.00031 1.88517 A13 1.95139 0.00007 0.00000 0.00038 0.00038 1.95177 A14 1.87561 -0.00028 0.00000 -0.00120 -0.00120 1.87441 A15 1.95159 0.00007 0.00000 0.00047 0.00047 1.95206 A16 1.88536 0.00008 0.00000 -0.00032 -0.00032 1.88504 A17 1.91126 -0.00002 0.00000 0.00083 0.00083 1.91209 A18 1.88598 0.00008 0.00000 -0.00025 -0.00025 1.88573 A19 1.95162 0.00008 0.00000 0.00048 0.00048 1.95210 A20 1.95168 0.00007 0.00000 0.00044 0.00044 1.95211 A21 1.87534 -0.00029 0.00000 -0.00127 -0.00127 1.87407 A22 1.91136 -0.00002 0.00000 0.00086 0.00086 1.91223 A23 1.88562 0.00007 0.00000 -0.00031 -0.00031 1.88531 A24 1.88554 0.00008 0.00000 -0.00030 -0.00030 1.88524 D1 -2.96638 0.00018 0.00000 0.00717 0.00718 -2.95921 D2 -0.81638 0.00027 0.00000 0.00895 0.00895 -0.80742 D3 1.24989 0.00023 0.00000 0.00806 0.00806 1.25795 D4 0.81152 -0.00027 0.00000 -0.00954 -0.00954 0.80198 D5 2.96153 -0.00018 0.00000 -0.00776 -0.00777 2.95376 D6 -1.25539 -0.00022 0.00000 -0.00866 -0.00866 -1.26405 D7 -1.07806 -0.00005 0.00000 -0.00126 -0.00126 -1.07932 D8 1.07195 0.00004 0.00000 0.00052 0.00052 1.07246 D9 3.13821 -0.00000 0.00000 -0.00038 -0.00038 3.13784 D10 2.95767 -0.00018 0.00000 -0.00817 -0.00818 2.94949 D11 -1.25949 -0.00022 0.00000 -0.00910 -0.00910 -1.26859 D12 0.80740 -0.00026 0.00000 -0.00988 -0.00989 0.79751 D13 -0.82001 0.00026 0.00000 0.00853 0.00853 -0.81148 D14 1.24601 0.00022 0.00000 0.00761 0.00761 1.25362 D15 -2.97028 0.00018 0.00000 0.00682 0.00683 -2.96346 D16 1.06939 0.00004 0.00000 0.00024 0.00024 1.06963 D17 3.13541 -0.00000 0.00000 -0.00068 -0.00068 3.13473 D18 -1.08088 -0.00004 0.00000 -0.00147 -0.00147 -1.08235 D19 -2.96474 0.00018 0.00000 0.00723 0.00724 -2.95750 D20 -0.81410 0.00027 0.00000 0.00904 0.00905 -0.80505 D21 1.25214 0.00022 0.00000 0.00813 0.00814 1.26027 D22 0.81299 -0.00027 0.00000 -0.00951 -0.00951 0.80348 D23 2.96363 -0.00018 0.00000 -0.00770 -0.00771 2.95593 D24 -1.25332 -0.00023 0.00000 -0.00861 -0.00861 -1.26193 D25 -1.07581 -0.00004 0.00000 -0.00112 -0.00112 -1.07693 D26 1.07483 0.00005 0.00000 0.00068 0.00068 1.07552 D27 3.14107 0.00000 0.00000 -0.00022 -0.00022 3.14084 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.012388 0.001800 NO RMS Displacement 0.003678 0.001200 NO Predicted change in Energy=-2.130007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086808 -0.155766 0.053319 2 6 0 -0.010445 -0.018610 1.545506 3 1 0 1.022117 -0.001276 1.899430 4 1 0 -0.532604 0.872793 1.898311 5 1 0 -0.506581 -0.900028 1.983579 6 6 0 -1.434086 0.050516 -0.574028 7 1 0 -1.368555 0.124593 -1.661193 8 1 0 -2.049983 -0.830143 -0.329056 9 1 0 -1.935842 0.935048 -0.177115 10 6 0 0.795383 -1.194921 -0.573680 11 1 0 0.818255 -1.105731 -1.661489 12 1 0 1.813538 -1.153449 -0.182037 13 1 0 0.372913 -2.181217 -0.321215 14 17 0 1.016537 1.822483 -0.623185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500421 0.000000 3 H 2.159099 1.091672 0.000000 4 H 2.158857 1.091660 1.783579 0.000000 5 H 2.110933 1.102251 1.775318 1.775062 0.000000 6 C 1.500424 2.554203 3.486203 2.757040 2.881866 7 H 2.158942 3.485382 4.290594 3.732116 3.882938 8 H 2.110699 2.886569 3.884710 3.188039 2.781232 9 H 2.159144 2.753914 3.733399 2.506062 3.174727 10 C 1.500411 2.554215 2.755444 3.485646 2.884726 11 H 2.159199 3.486171 3.733836 4.290869 3.883816 12 H 2.159185 2.756660 2.507261 3.733348 3.183876 13 H 2.110468 2.882444 3.178817 3.882427 2.779754 14 Cl 2.364000 3.024489 3.112830 3.108004 4.065362 6 7 8 9 10 6 C 0.000000 7 H 1.091655 0.000000 8 H 1.102226 1.774952 0.000000 9 H 1.091648 1.783575 1.775391 0.000000 10 C 2.553751 2.757976 2.879065 3.486205 0.000000 11 H 2.755453 2.509150 3.174605 3.735398 1.091699 12 H 3.485720 3.734569 3.879811 4.291817 1.091669 13 H 2.882672 3.185124 2.774147 3.881009 1.102271 14 Cl 3.024538 3.106277 4.065277 3.114974 3.025902 11 12 13 14 11 H 0.000000 12 H 1.783716 0.000000 13 H 1.775200 1.775127 0.000000 14 Cl 3.113170 3.112232 4.066331 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4269927 2.4192015 2.4188782 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 226.1496511309 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.086808 -0.155766 0.053319 2 C 2 1.9255 1.100 -0.010445 -0.018610 1.545506 3 H 3 1.4430 1.100 1.022117 -0.001276 1.899430 4 H 4 1.4430 1.100 -0.532604 0.872793 1.898311 5 H 5 1.4430 1.100 -0.506581 -0.900028 1.983579 6 C 6 1.9255 1.100 -1.434086 0.050516 -0.574028 7 H 7 1.4430 1.100 -1.368555 0.124593 -1.661193 8 H 8 1.4430 1.100 -2.049983 -0.830143 -0.329056 9 H 9 1.4430 1.100 -1.935842 0.935048 -0.177115 10 C 10 1.9255 1.100 0.795383 -1.194921 -0.573680 11 H 11 1.4430 1.100 0.818255 -1.105731 -1.661489 12 H 12 1.4430 1.100 1.813538 -1.153449 -0.182037 13 H 13 1.4430 1.100 0.372913 -2.181217 -0.321215 14 Cl 14 1.9735 1.100 1.016537 1.822483 -0.623185 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.59D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.002866 -0.004989 0.001724 Rot= 1.000000 0.000004 -0.000007 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3939948. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 704 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 711 235. Error on total polarization charges = 0.00604 SCF Done: E(RB3LYP) = -618.038480658 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014620697 0.026213579 -0.008964999 2 6 0.000006482 0.000017602 0.000000132 3 1 -0.000004848 -0.000002321 0.000004714 4 1 -0.000006606 0.000000086 -0.000000379 5 1 -0.000004836 0.000002401 -0.000004279 6 6 0.000006519 0.000020632 -0.000012443 7 1 0.000005213 0.000000941 -0.000005583 8 1 0.000003060 0.000002310 -0.000005114 9 1 -0.000000217 0.000000159 -0.000004280 10 6 0.000015580 0.000014250 -0.000005355 11 1 0.000004361 -0.000001376 0.000001808 12 1 0.000000397 -0.000002913 0.000007360 13 1 0.000002056 0.000003907 0.000001128 14 17 -0.014647859 -0.026269257 0.008987289 ------------------------------------------------------------------- Cartesian Forces: Max 0.026269257 RMS 0.006842957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031391160 RMS 0.003923897 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 18 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.17D-05 DEPred=-2.13D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 5.0454D-01 1.1331D-01 Trust test= 1.02D+00 RLast= 3.78D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.02550 0.04872 Eigenvalues --- 0.05368 0.05371 0.05951 0.05952 0.05954 Eigenvalues --- 0.07907 0.07914 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17241 0.21341 0.21345 0.29190 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34190 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36174 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17142275D-03 Quartic linear search produced a step of 0.02328. Iteration 1 RMS(Cart)= 0.00011715 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83538 0.00000 -0.00005 0.00005 -0.00001 2.83538 R2 2.83539 0.00000 -0.00005 0.00005 -0.00000 2.83539 R3 2.83537 0.00000 -0.00005 0.00005 -0.00001 2.83536 R4 4.46731 -0.03139 0.00000 0.00000 0.00000 4.46731 R5 2.06296 0.00000 -0.00000 0.00000 -0.00000 2.06296 R6 2.06294 0.00000 -0.00000 0.00000 -0.00000 2.06294 R7 2.08295 -0.00000 0.00001 -0.00001 0.00000 2.08295 R8 2.06293 0.00000 -0.00000 0.00001 0.00000 2.06293 R9 2.08290 -0.00000 0.00001 -0.00000 0.00001 2.08291 R10 2.06292 0.00000 -0.00000 0.00000 -0.00000 2.06291 R11 2.06301 0.00000 -0.00000 0.00000 -0.00000 2.06301 R12 2.06296 0.00000 -0.00000 0.00000 -0.00000 2.06295 R13 2.08299 -0.00000 0.00001 -0.00001 -0.00000 2.08299 A1 2.03639 0.00000 0.00008 0.00001 0.00008 2.03647 A2 2.03642 0.00000 0.00008 0.00001 0.00008 2.03650 A3 1.75621 -0.00000 -0.00013 -0.00002 -0.00015 1.75606 A4 2.03582 0.00000 0.00008 0.00002 0.00010 2.03592 A5 1.75625 -0.00000 -0.00013 -0.00001 -0.00014 1.75611 A6 1.75744 -0.00000 -0.00012 -0.00002 -0.00014 1.75729 A7 1.95198 0.00000 0.00001 -0.00000 0.00001 1.95198 A8 1.95164 0.00000 0.00001 -0.00001 0.00000 1.95165 A9 1.87470 -0.00000 -0.00003 0.00003 -0.00000 1.87470 A10 1.91206 0.00000 0.00002 -0.00000 0.00002 1.91207 A11 1.88556 0.00000 -0.00001 -0.00001 -0.00001 1.88554 A12 1.88517 0.00000 -0.00001 -0.00001 -0.00001 1.88516 A13 1.95177 0.00000 0.00001 -0.00000 0.00001 1.95177 A14 1.87441 -0.00000 -0.00003 0.00003 0.00000 1.87441 A15 1.95206 0.00000 0.00001 -0.00001 0.00000 1.95206 A16 1.88504 0.00000 -0.00001 0.00000 -0.00001 1.88503 A17 1.91209 -0.00000 0.00002 -0.00001 0.00001 1.91210 A18 1.88573 -0.00000 -0.00001 -0.00002 -0.00002 1.88571 A19 1.95210 0.00000 0.00001 -0.00000 0.00001 1.95211 A20 1.95211 0.00000 0.00001 -0.00001 0.00000 1.95212 A21 1.87407 -0.00000 -0.00003 0.00004 0.00001 1.87408 A22 1.91223 0.00000 0.00002 0.00000 0.00002 1.91225 A23 1.88531 -0.00000 -0.00001 -0.00001 -0.00002 1.88530 A24 1.88524 -0.00000 -0.00001 -0.00002 -0.00003 1.88521 D1 -2.95921 0.00001 0.00017 0.00002 0.00018 -2.95902 D2 -0.80742 0.00001 0.00021 0.00000 0.00021 -0.80721 D3 1.25795 0.00001 0.00019 0.00001 0.00020 1.25815 D4 0.80198 -0.00001 -0.00022 -0.00004 -0.00027 0.80171 D5 2.95376 -0.00001 -0.00018 -0.00006 -0.00024 2.95352 D6 -1.26405 -0.00001 -0.00020 -0.00005 -0.00025 -1.26431 D7 -1.07932 -0.00000 -0.00003 -0.00001 -0.00004 -1.07936 D8 1.07246 0.00000 0.00001 -0.00002 -0.00001 1.07245 D9 3.13784 -0.00000 -0.00001 -0.00002 -0.00003 3.13781 D10 2.94949 -0.00001 -0.00019 -0.00008 -0.00027 2.94923 D11 -1.26859 -0.00001 -0.00021 -0.00006 -0.00027 -1.26887 D12 0.79751 -0.00001 -0.00023 -0.00006 -0.00029 0.79722 D13 -0.81148 0.00001 0.00020 -0.00002 0.00017 -0.81130 D14 1.25362 0.00001 0.00018 -0.00001 0.00017 1.25379 D15 -2.96346 0.00000 0.00016 -0.00001 0.00015 -2.96331 D16 1.06963 0.00000 0.00001 -0.00005 -0.00004 1.06959 D17 3.13473 0.00000 -0.00002 -0.00003 -0.00005 3.13468 D18 -1.08235 -0.00000 -0.00003 -0.00003 -0.00007 -1.08242 D19 -2.95750 0.00000 0.00017 0.00004 0.00021 -2.95729 D20 -0.80505 0.00001 0.00021 0.00004 0.00025 -0.80480 D21 1.26027 0.00001 0.00019 0.00003 0.00022 1.26049 D22 0.80348 -0.00001 -0.00022 -0.00001 -0.00023 0.80325 D23 2.95593 -0.00000 -0.00018 -0.00001 -0.00019 2.95573 D24 -1.26193 -0.00001 -0.00020 -0.00002 -0.00022 -1.26215 D25 -1.07693 -0.00000 -0.00003 0.00001 -0.00001 -1.07694 D26 1.07552 0.00000 0.00002 0.00001 0.00002 1.07554 D27 3.14084 -0.00000 -0.00001 -0.00000 -0.00001 3.14084 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000338 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.277884D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5004 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5004 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5004 -DE/DX = 0.0 ! ! R4 R(1,14) 2.364 -DE/DX = -0.0314 ! ! R5 R(2,3) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1023 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1022 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.6764 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.6781 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.6232 -DE/DX = 0.0 ! ! A4 A(6,1,10) 116.6442 -DE/DX = 0.0 ! ! A5 A(6,1,14) 100.6256 -DE/DX = 0.0 ! ! A6 A(10,1,14) 100.6938 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.84 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.821 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.4125 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.5527 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0344 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.0124 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.828 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.3957 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.8448 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0048 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.5545 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0443 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.8472 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.8478 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.3764 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.5624 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.0204 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.0162 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -169.55 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -46.2618 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 72.0753 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 45.9498 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 169.238 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -72.4249 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.8405 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.4477 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7848 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 168.9935 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -72.6851 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 45.6942 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -46.4942 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 71.8272 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -169.7935 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.2854 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.6068 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.014 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -169.4524 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -46.1262 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 72.2083 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 46.0359 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 169.3621 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -72.3034 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.7035 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.6227 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9572 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087841 -0.157616 0.053946 2 6 0 -0.011369 -0.020268 1.546105 3 1 0 1.021215 -0.002928 1.899964 4 1 0 -0.533492 0.871187 1.898833 5 1 0 -0.507499 -0.901615 1.984328 6 6 0 -1.435055 0.048856 -0.573472 7 1 0 -1.369453 0.123017 -1.660628 8 1 0 -2.051061 -0.831764 -0.328618 9 1 0 -1.936762 0.933389 -0.176503 10 6 0 0.794480 -1.196615 -0.573121 11 1 0 0.817346 -1.107359 -1.660925 12 1 0 1.812620 -1.155068 -0.181453 13 1 0 0.372136 -2.182985 -0.320734 14 17 0 1.028574 1.844061 -0.630575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500417 0.000000 3 H 2.159100 1.091671 0.000000 4 H 2.158853 1.091659 1.783590 0.000000 5 H 2.110929 1.102251 1.775309 1.775052 0.000000 6 C 1.500424 2.554265 3.486234 2.757052 2.882030 7 H 2.158947 3.485407 4.290567 3.732071 3.883110 8 H 2.110702 2.886773 3.884897 3.188196 2.781579 9 H 2.159145 2.753902 3.733367 2.506003 3.174779 10 C 1.500408 2.554272 2.755439 3.485667 2.884913 11 H 2.159203 3.486198 3.733799 4.290837 3.883995 12 H 2.159184 2.756659 2.507199 3.733302 3.183991 13 H 2.110470 2.882622 3.178907 3.882603 2.780104 14 Cl 2.392000 3.048793 3.132899 3.128009 4.090963 6 7 8 9 10 6 C 0.000000 7 H 1.091655 0.000000 8 H 1.102229 1.774950 0.000000 9 H 1.091647 1.783583 1.775379 0.000000 10 C 2.553826 2.758026 2.879237 3.486246 0.000000 11 H 2.755485 2.509166 3.174705 3.735408 1.091699 12 H 3.485758 3.734575 3.879976 4.291799 1.091668 13 H 2.882869 3.185294 2.774481 3.881185 1.102270 14 Cl 3.048851 3.126265 4.090889 3.135079 3.050215 11 12 13 14 11 H 0.000000 12 H 1.783727 0.000000 13 H 1.775189 1.775108 0.000000 14 Cl 3.133228 3.132286 4.091945 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4267780 2.3832114 2.3829076 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 225.3018694975 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.087841 -0.157616 0.053946 2 C 2 1.9255 1.100 -0.011369 -0.020268 1.546105 3 H 3 1.4430 1.100 1.021215 -0.002928 1.899964 4 H 4 1.4430 1.100 -0.533492 0.871187 1.898833 5 H 5 1.4430 1.100 -0.507499 -0.901615 1.984328 6 C 6 1.9255 1.100 -1.435055 0.048856 -0.573472 7 H 7 1.4430 1.100 -1.369453 0.123017 -1.660628 8 H 8 1.4430 1.100 -2.051061 -0.831764 -0.328618 9 H 9 1.4430 1.100 -1.936762 0.933389 -0.176503 10 C 10 1.9255 1.100 0.794480 -1.196615 -0.573121 11 H 11 1.4430 1.100 0.817346 -1.107359 -1.660925 12 H 12 1.4430 1.100 1.812620 -1.155068 -0.181453 13 H 13 1.4430 1.100 0.372136 -2.182985 -0.320734 14 Cl 14 1.9735 1.100 1.028574 1.844061 -0.630575 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.62D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006556 0.011753 -0.004024 Rot= 1.000000 0.000001 -0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3953712. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 788 315. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-15 for 841 370. Error on total polarization charges = 0.00601 SCF Done: E(RB3LYP) = -618.036804366 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013511220 0.024223420 -0.008286439 2 6 0.000475945 0.000853889 -0.000529559 3 1 -0.000009133 -0.000027868 0.000027037 4 1 -0.000025442 -0.000017520 0.000026422 5 1 -0.000042866 -0.000060165 -0.000151491 6 6 0.000694626 0.000843549 -0.000204285 7 1 -0.000014332 -0.000021898 -0.000011491 8 1 0.000127643 -0.000069803 0.000076269 9 1 -0.000027663 -0.000011862 0.000000313 10 6 0.000353489 0.001031909 -0.000201242 11 1 -0.000003013 -0.000035816 -0.000003217 12 1 0.000011266 -0.000030314 0.000016929 13 1 -0.000124437 0.000069243 0.000087201 14 17 -0.014927303 -0.026746763 0.009153553 ------------------------------------------------------------------- Cartesian Forces: Max 0.026746763 RMS 0.006661521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031968752 RMS 0.004000200 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 19 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.02549 0.04872 Eigenvalues --- 0.05368 0.05370 0.05951 0.05952 0.05954 Eigenvalues --- 0.07908 0.07915 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17242 0.21345 0.21349 0.29190 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34190 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36174 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.05556764D-05 EMin= 4.17142195D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00364385 RMS(Int)= 0.00001660 Iteration 2 RMS(Cart)= 0.00002259 RMS(Int)= 0.00001165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001165 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83538 -0.00054 0.00000 -0.00224 -0.00224 2.83314 R2 2.83539 -0.00054 0.00000 -0.00224 -0.00224 2.83315 R3 2.83536 -0.00053 0.00000 -0.00223 -0.00223 2.83313 R4 4.52022 -0.03197 0.00000 0.00000 -0.00000 4.52022 R5 2.06296 0.00000 0.00000 -0.00015 -0.00015 2.06281 R6 2.06294 0.00000 0.00000 -0.00015 -0.00015 2.06278 R7 2.08295 0.00000 0.00000 0.00045 0.00045 2.08340 R8 2.06293 0.00000 0.00000 -0.00015 -0.00015 2.06278 R9 2.08291 0.00000 0.00000 0.00046 0.00046 2.08337 R10 2.06291 0.00001 0.00000 -0.00015 -0.00015 2.06277 R11 2.06301 0.00000 0.00000 -0.00015 -0.00015 2.06286 R12 2.06295 0.00001 0.00000 -0.00014 -0.00014 2.06282 R13 2.08299 0.00001 0.00000 0.00047 0.00047 2.08346 A1 2.03647 0.00010 0.00000 0.00334 0.00329 2.03976 A2 2.03650 0.00007 0.00000 0.00322 0.00317 2.03967 A3 1.75606 -0.00014 0.00000 -0.00541 -0.00539 1.75067 A4 2.03592 0.00009 0.00000 0.00325 0.00320 2.03913 A5 1.75611 -0.00015 0.00000 -0.00545 -0.00544 1.75066 A6 1.75729 -0.00013 0.00000 -0.00525 -0.00524 1.75206 A7 1.95198 0.00007 0.00000 0.00041 0.00041 1.95239 A8 1.95165 0.00007 0.00000 0.00044 0.00044 1.95209 A9 1.87470 -0.00027 0.00000 -0.00116 -0.00116 1.87354 A10 1.91207 -0.00002 0.00000 0.00084 0.00084 1.91291 A11 1.88554 0.00007 0.00000 -0.00030 -0.00030 1.88524 A12 1.88516 0.00007 0.00000 -0.00033 -0.00033 1.88483 A13 1.95177 0.00006 0.00000 0.00035 0.00035 1.95212 A14 1.87441 -0.00027 0.00000 -0.00111 -0.00111 1.87330 A15 1.95206 0.00007 0.00000 0.00043 0.00043 1.95250 A16 1.88503 0.00007 0.00000 -0.00032 -0.00032 1.88472 A17 1.91210 -0.00001 0.00000 0.00081 0.00081 1.91291 A18 1.88571 0.00008 0.00000 -0.00024 -0.00024 1.88546 A19 1.95211 0.00007 0.00000 0.00046 0.00046 1.95257 A20 1.95212 0.00007 0.00000 0.00041 0.00041 1.95253 A21 1.87408 -0.00027 0.00000 -0.00119 -0.00119 1.87289 A22 1.91225 -0.00002 0.00000 0.00084 0.00084 1.91309 A23 1.88530 0.00007 0.00000 -0.00032 -0.00032 1.88498 A24 1.88521 0.00008 0.00000 -0.00031 -0.00031 1.88490 D1 -2.95902 0.00018 0.00000 0.00709 0.00710 -2.95192 D2 -0.80721 0.00026 0.00000 0.00883 0.00883 -0.79838 D3 1.25815 0.00022 0.00000 0.00795 0.00796 1.26610 D4 0.80171 -0.00026 0.00000 -0.00949 -0.00950 0.79221 D5 2.95352 -0.00017 0.00000 -0.00776 -0.00777 2.94576 D6 -1.26431 -0.00021 0.00000 -0.00863 -0.00864 -1.27294 D7 -1.07936 -0.00005 0.00000 -0.00130 -0.00130 -1.08066 D8 1.07245 0.00004 0.00000 0.00043 0.00043 1.07289 D9 3.13781 -0.00001 0.00000 -0.00044 -0.00044 3.13737 D10 2.94923 -0.00018 0.00000 -0.00798 -0.00799 2.94124 D11 -1.26887 -0.00022 0.00000 -0.00887 -0.00887 -1.27774 D12 0.79722 -0.00025 0.00000 -0.00961 -0.00962 0.78760 D13 -0.81130 0.00025 0.00000 0.00859 0.00859 -0.80271 D14 1.25379 0.00021 0.00000 0.00771 0.00771 1.26150 D15 -2.96331 0.00017 0.00000 0.00696 0.00696 -2.95635 D16 1.06959 0.00004 0.00000 0.00038 0.00038 1.06997 D17 3.13468 0.00000 0.00000 -0.00050 -0.00050 3.13418 D18 -1.08242 -0.00004 0.00000 -0.00125 -0.00125 -1.08367 D19 -2.95729 0.00017 0.00000 0.00710 0.00711 -2.95018 D20 -0.80480 0.00026 0.00000 0.00885 0.00885 -0.79595 D21 1.26049 0.00022 0.00000 0.00797 0.00797 1.26847 D22 0.80325 -0.00026 0.00000 -0.00951 -0.00952 0.79373 D23 2.95573 -0.00018 0.00000 -0.00776 -0.00777 2.94796 D24 -1.26215 -0.00022 0.00000 -0.00864 -0.00865 -1.27080 D25 -1.07694 -0.00004 0.00000 -0.00118 -0.00118 -1.07813 D26 1.07554 0.00004 0.00000 0.00056 0.00056 1.07610 D27 3.14084 0.00000 0.00000 -0.00032 -0.00032 3.14052 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.012222 0.001800 NO RMS Displacement 0.003641 0.001200 NO Predicted change in Energy=-2.030591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091470 -0.164084 0.056171 2 6 0 -0.011104 -0.019857 1.546284 3 1 0 1.022179 -0.002050 1.897830 4 1 0 -0.532576 0.872792 1.896692 5 1 0 -0.506750 -0.899594 1.988871 6 6 0 -1.435122 0.049259 -0.573756 7 1 0 -1.366893 0.124659 -1.660585 8 1 0 -2.054657 -0.829972 -0.331729 9 1 0 -1.934775 0.934467 -0.175916 10 6 0 0.794832 -1.196502 -0.573324 11 1 0 0.816819 -1.105098 -1.660888 12 1 0 1.812637 -1.152303 -0.181279 13 1 0 0.375962 -2.185125 -0.322888 14 17 0 1.024760 1.837702 -0.628336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499232 0.000000 3 H 2.158281 1.091593 0.000000 4 H 2.158056 1.091578 1.783988 0.000000 5 H 2.109209 1.102490 1.775245 1.774969 0.000000 6 C 1.499241 2.554833 3.485642 2.756068 2.886045 7 H 2.158084 3.484689 4.287895 3.729613 3.886833 8 H 2.109023 2.891250 3.888870 3.190924 2.790349 9 H 2.158344 2.752674 3.731094 2.503132 3.176371 10 C 1.499227 2.554753 2.754089 3.484964 2.889137 11 H 2.158422 3.485564 3.731402 4.288274 3.887777 12 H 2.158375 2.755529 2.504117 3.730818 3.186372 13 H 2.108741 2.886522 3.180409 3.886237 2.788549 14 Cl 2.392000 3.041794 3.125094 3.119634 4.085105 6 7 8 9 10 6 C 0.000000 7 H 1.091576 0.000000 8 H 1.102474 1.774880 0.000000 9 H 1.091569 1.783962 1.775357 0.000000 10 C 2.554332 2.756929 2.883106 3.485644 0.000000 11 H 2.754202 2.506173 3.176119 3.733127 1.091620 12 H 3.485072 3.732076 3.883619 4.289258 1.091595 13 H 2.887115 3.187802 2.782882 3.884966 1.102517 14 Cl 3.041796 3.117701 4.085005 3.127198 3.043400 11 12 13 14 11 H 0.000000 12 H 1.784131 0.000000 13 H 1.775121 1.775051 0.000000 14 Cl 3.125616 3.124218 4.086242 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4250893 2.3918989 2.3915753 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 225.5017120295 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.091470 -0.164084 0.056171 2 C 2 1.9255 1.100 -0.011104 -0.019857 1.546284 3 H 3 1.4430 1.100 1.022179 -0.002050 1.897830 4 H 4 1.4430 1.100 -0.532576 0.872792 1.896692 5 H 5 1.4430 1.100 -0.506750 -0.899594 1.988871 6 C 6 1.9255 1.100 -1.435122 0.049259 -0.573756 7 H 7 1.4430 1.100 -1.366893 0.124659 -1.660585 8 H 8 1.4430 1.100 -2.054657 -0.829972 -0.331729 9 H 9 1.4430 1.100 -1.934775 0.934467 -0.175916 10 C 10 1.9255 1.100 0.794832 -1.196502 -0.573324 11 H 11 1.4430 1.100 0.816819 -1.105098 -1.660888 12 H 12 1.4430 1.100 1.812637 -1.152303 -0.181279 13 H 13 1.4430 1.100 0.375962 -2.185125 -0.322888 14 Cl 14 1.9735 1.100 1.024760 1.837702 -0.628336 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.63D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.002850 -0.004914 0.001715 Rot= 1.000000 -0.000004 -0.000005 -0.000025 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3939948. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 824 110. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 711 235. Error on total polarization charges = 0.00600 SCF Done: E(RB3LYP) = -618.036825025 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014539330 0.026072639 -0.008916332 2 6 0.000004905 0.000015898 0.000000717 3 1 -0.000005437 -0.000001698 0.000005052 4 1 -0.000007795 -0.000000636 -0.000000281 5 1 -0.000004410 0.000002410 -0.000004064 6 6 0.000005583 0.000018282 -0.000012902 7 1 0.000004428 -0.000001099 -0.000005370 8 1 0.000003282 0.000001321 -0.000005453 9 1 -0.000000725 -0.000000746 -0.000004833 10 6 0.000014995 0.000013469 -0.000004484 11 1 0.000005250 -0.000000934 0.000002033 12 1 0.000001342 -0.000001499 0.000008422 13 1 0.000003816 0.000004948 0.000000574 14 17 -0.014564564 -0.026122355 0.008936921 ------------------------------------------------------------------- Cartesian Forces: Max 0.026122355 RMS 0.006805197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031214940 RMS 0.003901869 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 19 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-05 DEPred=-2.03D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 5.0454D-01 1.1218D-01 Trust test= 1.02D+00 RLast= 3.74D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.02488 0.04863 Eigenvalues --- 0.05362 0.05364 0.05958 0.05959 0.05962 Eigenvalues --- 0.07945 0.07952 0.15757 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17240 0.21496 0.21501 0.29227 0.29766 Eigenvalues --- 0.29769 0.34018 0.34018 0.34191 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36175 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17163170D-03 Quartic linear search produced a step of 0.02149. Iteration 1 RMS(Cart)= 0.00010734 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83314 0.00000 -0.00005 0.00004 -0.00000 2.83313 R2 2.83315 0.00000 -0.00005 0.00005 0.00000 2.83316 R3 2.83313 0.00000 -0.00005 0.00004 -0.00000 2.83312 R4 4.52022 -0.03121 -0.00000 0.00000 0.00000 4.52022 R5 2.06281 0.00000 -0.00000 0.00000 -0.00000 2.06281 R6 2.06278 0.00000 -0.00000 0.00000 -0.00000 2.06278 R7 2.08340 -0.00000 0.00001 -0.00001 -0.00000 2.08340 R8 2.06278 0.00000 -0.00000 0.00000 -0.00000 2.06278 R9 2.08337 -0.00000 0.00001 -0.00001 0.00000 2.08338 R10 2.06277 0.00000 -0.00000 0.00000 -0.00000 2.06277 R11 2.06286 0.00000 -0.00000 0.00000 -0.00000 2.06286 R12 2.06282 0.00000 -0.00000 0.00000 -0.00000 2.06281 R13 2.08346 -0.00001 0.00001 -0.00001 -0.00000 2.08345 A1 2.03976 0.00000 0.00007 0.00000 0.00007 2.03983 A2 2.03967 0.00000 0.00007 0.00000 0.00007 2.03974 A3 1.75067 -0.00000 -0.00012 -0.00002 -0.00013 1.75054 A4 2.03913 0.00000 0.00007 0.00002 0.00009 2.03922 A5 1.75066 -0.00000 -0.00012 -0.00001 -0.00013 1.75054 A6 1.75206 -0.00000 -0.00011 -0.00002 -0.00013 1.75192 A7 1.95239 0.00000 0.00001 -0.00000 0.00001 1.95240 A8 1.95209 0.00000 0.00001 -0.00001 0.00000 1.95209 A9 1.87354 -0.00000 -0.00002 0.00002 -0.00000 1.87354 A10 1.91291 0.00000 0.00002 0.00000 0.00002 1.91293 A11 1.88524 -0.00000 -0.00001 -0.00001 -0.00002 1.88522 A12 1.88483 0.00000 -0.00001 -0.00001 -0.00002 1.88481 A13 1.95212 0.00000 0.00001 0.00001 0.00001 1.95213 A14 1.87330 -0.00000 -0.00002 0.00002 0.00000 1.87330 A15 1.95250 0.00000 0.00001 -0.00001 0.00000 1.95250 A16 1.88472 -0.00000 -0.00001 -0.00001 -0.00001 1.88470 A17 1.91291 -0.00000 0.00002 -0.00000 0.00002 1.91292 A18 1.88546 -0.00000 -0.00001 -0.00002 -0.00002 1.88544 A19 1.95257 0.00000 0.00001 0.00000 0.00001 1.95258 A20 1.95253 0.00000 0.00001 -0.00001 0.00000 1.95253 A21 1.87289 -0.00000 -0.00003 0.00003 0.00001 1.87290 A22 1.91309 0.00000 0.00002 0.00001 0.00002 1.91311 A23 1.88498 -0.00000 -0.00001 -0.00001 -0.00002 1.88496 A24 1.88490 -0.00000 -0.00001 -0.00002 -0.00003 1.88487 D1 -2.95192 0.00000 0.00015 0.00002 0.00017 -2.95175 D2 -0.79838 0.00001 0.00019 0.00002 0.00021 -0.79817 D3 1.26610 0.00001 0.00017 0.00002 0.00019 1.26629 D4 0.79221 -0.00001 -0.00020 -0.00004 -0.00024 0.79197 D5 2.94576 -0.00000 -0.00017 -0.00004 -0.00021 2.94555 D6 -1.27294 -0.00001 -0.00019 -0.00004 -0.00022 -1.27317 D7 -1.08066 -0.00000 -0.00003 -0.00000 -0.00003 -1.08069 D8 1.07289 0.00000 0.00001 -0.00000 0.00000 1.07289 D9 3.13737 0.00000 -0.00001 -0.00000 -0.00001 3.13736 D10 2.94124 -0.00000 -0.00017 0.00003 -0.00014 2.94110 D11 -1.27774 -0.00000 -0.00019 0.00004 -0.00015 -1.27788 D12 0.78760 -0.00001 -0.00021 0.00003 -0.00017 0.78743 D13 -0.80271 0.00001 0.00018 0.00008 0.00026 -0.80244 D14 1.26150 0.00001 0.00017 0.00009 0.00026 1.26176 D15 -2.95635 0.00000 0.00015 0.00008 0.00023 -2.95612 D16 1.06997 0.00000 0.00001 0.00005 0.00006 1.07003 D17 3.13418 0.00000 -0.00001 0.00007 0.00005 3.13424 D18 -1.08367 -0.00000 -0.00003 0.00006 0.00003 -1.08364 D19 -2.95018 0.00000 0.00015 0.00008 0.00023 -2.94995 D20 -0.79595 0.00001 0.00019 0.00008 0.00027 -0.79568 D21 1.26847 0.00001 0.00017 0.00007 0.00024 1.26871 D22 0.79373 -0.00001 -0.00020 0.00003 -0.00018 0.79356 D23 2.94796 -0.00000 -0.00017 0.00003 -0.00014 2.94783 D24 -1.27080 -0.00000 -0.00019 0.00002 -0.00017 -1.27097 D25 -1.07813 -0.00000 -0.00003 0.00005 0.00002 -1.07811 D26 1.07610 0.00000 0.00001 0.00005 0.00006 1.07616 D27 3.14052 -0.00000 -0.00001 0.00004 0.00003 3.14055 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-1.067520D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4992 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4992 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4992 -DE/DX = 0.0 ! ! R4 R(1,14) 2.392 -DE/DX = -0.0312 ! ! R5 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1025 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1025 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0916 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1025 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.8696 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.8645 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.3059 -DE/DX = 0.0 ! ! A4 A(6,1,10) 116.8333 -DE/DX = 0.0 ! ! A5 A(6,1,14) 100.3057 -DE/DX = 0.0 ! ! A6 A(10,1,14) 100.3854 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8638 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.8463 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.3459 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.6019 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0163 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9928 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.8482 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.332 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.8698 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9862 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.6015 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0291 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.8739 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.8716 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.3088 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.6117 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.0013 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.9969 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -169.1328 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -45.7437 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 72.5425 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 45.3904 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 168.7796 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -72.9343 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.9171 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.4721 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7582 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 168.5206 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -73.2088 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 45.1262 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -45.9917 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 72.2788 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -169.3861 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.3048 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.5753 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.0896 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -169.0331 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -45.6047 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 72.6778 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 45.4775 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 168.906 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -72.8116 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.7722 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.6562 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9386 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092494 -0.165917 0.056791 2 6 0 -0.012028 -0.021525 1.546881 3 1 0 1.021274 -0.003707 1.898367 4 1 0 -0.533480 0.871159 1.897229 5 1 0 -0.507655 -0.901206 1.989598 6 6 0 -1.436091 0.047597 -0.573199 7 1 0 -1.367819 0.122980 -1.660027 8 1 0 -2.055754 -0.831555 -0.331198 9 1 0 -1.935661 0.932855 -0.175369 10 6 0 0.793933 -1.198185 -0.572769 11 1 0 0.815944 -1.106696 -1.660324 12 1 0 1.811713 -1.153937 -0.180667 13 1 0 0.375163 -2.186875 -0.322442 14 17 0 1.036797 1.859305 -0.635724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499230 0.000000 3 H 2.158285 1.091592 0.000000 4 H 2.158057 1.091577 1.783999 0.000000 5 H 2.109207 1.102489 1.775233 1.774958 0.000000 6 C 1.499243 2.554892 3.485673 2.756080 2.886200 7 H 2.158096 3.484725 4.287888 3.729607 3.886979 8 H 2.109027 2.891391 3.889009 3.190993 2.790619 9 H 2.158347 2.752698 3.731085 2.503114 3.176486 10 C 1.499225 2.554802 2.754083 3.484982 2.889300 11 H 2.158428 3.485584 3.731357 4.288245 3.887940 12 H 2.158374 2.755506 2.504038 3.730764 3.186439 13 H 2.108742 2.886698 3.180515 3.886405 2.788879 14 Cl 2.420000 3.066157 3.145262 3.139755 4.110727 6 7 8 9 10 6 C 0.000000 7 H 1.091576 0.000000 8 H 1.102476 1.774874 0.000000 9 H 1.091568 1.783971 1.775344 0.000000 10 C 2.554404 2.756951 2.883312 3.485676 0.000000 11 H 2.754251 2.506178 3.176308 3.733121 1.091619 12 H 3.485111 3.732084 3.883798 4.289236 1.091594 13 H 2.887280 3.187875 2.783222 3.885132 1.102515 14 Cl 3.066166 3.137865 4.110637 3.147339 3.067766 11 12 13 14 11 H 0.000000 12 H 1.784145 0.000000 13 H 1.775107 1.775031 0.000000 14 Cl 3.145750 3.144392 4.111870 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4248892 2.3564096 2.3561060 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 224.6646767378 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.092494 -0.165917 0.056791 2 C 2 1.9255 1.100 -0.012028 -0.021525 1.546881 3 H 3 1.4430 1.100 1.021274 -0.003707 1.898367 4 H 4 1.4430 1.100 -0.533480 0.871159 1.897229 5 H 5 1.4430 1.100 -0.507655 -0.901206 1.989598 6 C 6 1.9255 1.100 -1.436091 0.047597 -0.573199 7 H 7 1.4430 1.100 -1.367819 0.122980 -1.660027 8 H 8 1.4430 1.100 -2.055754 -0.831555 -0.331198 9 H 9 1.4430 1.100 -1.935661 0.932855 -0.175369 10 C 10 1.9255 1.100 0.793933 -1.198185 -0.572769 11 H 11 1.4430 1.100 0.815944 -1.106696 -1.660324 12 H 12 1.4430 1.100 1.811713 -1.153937 -0.180667 13 H 13 1.4430 1.100 0.375163 -2.186875 -0.322442 14 Cl 14 1.9735 1.100 1.036797 1.859305 -0.635724 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.66D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006560 0.011769 -0.004028 Rot= 1.000000 -0.000000 -0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3953712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 886 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1004. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 711 235. Error on total polarization charges = 0.00597 SCF Done: E(RB3LYP) = -618.035160203 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013432497 0.024088886 -0.008240752 2 6 0.000457430 0.000822317 -0.000522136 3 1 -0.000007963 -0.000027250 0.000026888 4 1 -0.000027489 -0.000015683 0.000026022 5 1 -0.000041320 -0.000057865 -0.000144863 6 6 0.000678856 0.000810990 -0.000192700 7 1 -0.000009785 -0.000021042 -0.000013953 8 1 0.000122206 -0.000068532 0.000072518 9 1 -0.000026610 -0.000009894 0.000000944 10 6 0.000334310 0.001002237 -0.000189183 11 1 -0.000001900 -0.000032703 -0.000004796 12 1 0.000014028 -0.000026422 0.000016216 13 1 -0.000117532 0.000066128 0.000083531 14 17 -0.014806728 -0.026531168 0.009082264 ------------------------------------------------------------------- Cartesian Forces: Max 0.026531168 RMS 0.006614909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031711661 RMS 0.003967837 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 20 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.02487 0.04863 Eigenvalues --- 0.05362 0.05364 0.05958 0.05959 0.05962 Eigenvalues --- 0.07946 0.07953 0.15757 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17240 0.21499 0.21505 0.29227 0.29766 Eigenvalues --- 0.29769 0.34018 0.34018 0.34191 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36175 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.87571058D-05 EMin= 4.17163106D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00361815 RMS(Int)= 0.00001614 Iteration 2 RMS(Cart)= 0.00002193 RMS(Int)= 0.00001130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001130 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83313 -0.00052 0.00000 -0.00217 -0.00217 2.83097 R2 2.83316 -0.00053 0.00000 -0.00216 -0.00216 2.83099 R3 2.83312 -0.00052 0.00000 -0.00216 -0.00216 2.83097 R4 4.57314 -0.03171 0.00000 0.00000 0.00000 4.57314 R5 2.06281 0.00001 0.00000 -0.00014 -0.00014 2.06267 R6 2.06278 0.00001 0.00000 -0.00014 -0.00014 2.06264 R7 2.08340 0.00000 0.00000 0.00043 0.00043 2.08384 R8 2.06278 0.00001 0.00000 -0.00014 -0.00014 2.06264 R9 2.08338 0.00000 0.00000 0.00045 0.00045 2.08383 R10 2.06277 0.00001 0.00000 -0.00014 -0.00014 2.06263 R11 2.06286 0.00000 0.00000 -0.00014 -0.00014 2.06272 R12 2.06281 0.00001 0.00000 -0.00013 -0.00013 2.06269 R13 2.08345 0.00001 0.00000 0.00045 0.00045 2.08390 A1 2.03983 0.00009 0.00000 0.00320 0.00316 2.04299 A2 2.03974 0.00007 0.00000 0.00309 0.00304 2.04278 A3 1.75054 -0.00014 0.00000 -0.00534 -0.00533 1.74521 A4 2.03922 0.00008 0.00000 0.00313 0.00308 2.04230 A5 1.75054 -0.00015 0.00000 -0.00539 -0.00538 1.74516 A6 1.75192 -0.00012 0.00000 -0.00517 -0.00515 1.74677 A7 1.95240 0.00006 0.00000 0.00039 0.00039 1.95278 A8 1.95209 0.00007 0.00000 0.00041 0.00041 1.95251 A9 1.87354 -0.00026 0.00000 -0.00107 -0.00107 1.87246 A10 1.91293 -0.00001 0.00000 0.00082 0.00082 1.91375 A11 1.88522 0.00007 0.00000 -0.00031 -0.00031 1.88491 A12 1.88481 0.00007 0.00000 -0.00033 -0.00033 1.88448 A13 1.95213 0.00006 0.00000 0.00031 0.00031 1.95244 A14 1.87330 -0.00026 0.00000 -0.00103 -0.00103 1.87227 A15 1.95250 0.00006 0.00000 0.00039 0.00039 1.95289 A16 1.88470 0.00007 0.00000 -0.00030 -0.00030 1.88440 A17 1.91292 -0.00001 0.00000 0.00078 0.00078 1.91370 A18 1.88544 0.00007 0.00000 -0.00025 -0.00025 1.88520 A19 1.95258 0.00007 0.00000 0.00043 0.00043 1.95301 A20 1.95253 0.00007 0.00000 0.00039 0.00039 1.95292 A21 1.87290 -0.00026 0.00000 -0.00109 -0.00109 1.87180 A22 1.91311 -0.00002 0.00000 0.00081 0.00081 1.91392 A23 1.88496 0.00007 0.00000 -0.00032 -0.00032 1.88464 A24 1.88487 0.00007 0.00000 -0.00032 -0.00032 1.88456 D1 -2.95175 0.00017 0.00000 0.00704 0.00705 -2.94471 D2 -0.79817 0.00025 0.00000 0.00871 0.00872 -0.78946 D3 1.26629 0.00021 0.00000 0.00787 0.00788 1.27417 D4 0.79197 -0.00025 0.00000 -0.00943 -0.00943 0.78254 D5 2.94555 -0.00017 0.00000 -0.00776 -0.00777 2.93779 D6 -1.27317 -0.00021 0.00000 -0.00860 -0.00860 -1.28177 D7 -1.08069 -0.00005 0.00000 -0.00130 -0.00130 -1.08199 D8 1.07289 0.00003 0.00000 0.00036 0.00036 1.07326 D9 3.13736 -0.00001 0.00000 -0.00047 -0.00047 3.13689 D10 2.94110 -0.00017 0.00000 -0.00785 -0.00785 2.93325 D11 -1.27788 -0.00021 0.00000 -0.00868 -0.00869 -1.28657 D12 0.78743 -0.00025 0.00000 -0.00939 -0.00940 0.77803 D13 -0.80244 0.00024 0.00000 0.00861 0.00861 -0.79383 D14 1.26176 0.00021 0.00000 0.00777 0.00778 1.26954 D15 -2.95612 0.00017 0.00000 0.00706 0.00707 -2.94905 D16 1.07003 0.00004 0.00000 0.00047 0.00047 1.07051 D17 3.13424 0.00000 0.00000 -0.00036 -0.00036 3.13387 D18 -1.08364 -0.00003 0.00000 -0.00107 -0.00107 -1.08471 D19 -2.94995 0.00017 0.00000 0.00700 0.00700 -2.94295 D20 -0.79568 0.00025 0.00000 0.00867 0.00868 -0.78701 D21 1.26871 0.00021 0.00000 0.00782 0.00783 1.27654 D22 0.79356 -0.00025 0.00000 -0.00950 -0.00950 0.78405 D23 2.94783 -0.00018 0.00000 -0.00782 -0.00783 2.94000 D24 -1.27097 -0.00021 0.00000 -0.00867 -0.00867 -1.27964 D25 -1.07811 -0.00004 0.00000 -0.00123 -0.00123 -1.07934 D26 1.07616 0.00004 0.00000 0.00044 0.00044 1.07661 D27 3.14055 0.00000 0.00000 -0.00040 -0.00040 3.14015 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.012079 0.001800 NO RMS Displacement 0.003616 0.001200 NO Predicted change in Energy=-1.940504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096080 -0.172309 0.058985 2 6 0 -0.011788 -0.021162 1.547039 3 1 0 1.022205 -0.002905 1.896237 4 1 0 -0.532570 0.872724 1.895077 5 1 0 -0.506938 -0.899194 1.994113 6 6 0 -1.436145 0.047977 -0.573468 7 1 0 -1.365246 0.124502 -1.659974 8 1 0 -2.059382 -0.829700 -0.334213 9 1 0 -1.933608 0.933977 -0.174849 10 6 0 0.794264 -1.198068 -0.572963 11 1 0 0.815350 -1.104477 -1.660284 12 1 0 1.811728 -1.151121 -0.180543 13 1 0 0.379050 -2.189003 -0.324549 14 17 0 1.033002 1.853053 -0.633461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498083 0.000000 3 H 2.157487 1.091519 0.000000 4 H 2.157278 1.091502 1.784391 0.000000 5 H 2.107578 1.102720 1.775160 1.774869 0.000000 6 C 1.498097 2.555410 3.485041 2.755062 2.890161 7 H 2.157244 3.483964 4.285183 3.727141 3.890630 8 H 2.107445 2.895770 3.892901 3.193609 2.799288 9 H 2.157557 2.751468 3.728803 2.500250 3.178096 10 C 1.498083 2.555237 2.752693 3.484234 2.893498 11 H 2.157667 3.484917 3.728953 4.285651 3.891683 12 H 2.157587 2.754371 2.500952 3.728255 3.188857 13 H 2.107108 2.890525 3.181912 3.889983 2.797280 14 Cl 2.420000 3.059223 3.137526 3.131384 4.104927 6 7 8 9 10 6 C 0.000000 7 H 1.091503 0.000000 8 H 1.102717 1.774815 0.000000 9 H 1.091496 1.784344 1.775323 0.000000 10 C 2.554868 2.755770 2.887212 3.485024 0.000000 11 H 2.752916 2.503076 3.177743 3.730761 1.091545 12 H 3.484380 3.729490 3.887470 4.286631 1.091527 13 H 2.891535 3.190335 2.791729 3.888933 1.102753 14 Cl 3.059180 3.129411 4.104821 3.139395 3.061045 11 12 13 14 11 H 0.000000 12 H 1.784538 0.000000 13 H 1.775033 1.774966 0.000000 14 Cl 3.138268 3.136338 4.106251 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4233290 2.3648554 2.3645300 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 224.8605629886 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.096080 -0.172309 0.058985 2 C 2 1.9255 1.100 -0.011788 -0.021162 1.547039 3 H 3 1.4430 1.100 1.022205 -0.002905 1.896237 4 H 4 1.4430 1.100 -0.532570 0.872724 1.895077 5 H 5 1.4430 1.100 -0.506938 -0.899194 1.994113 6 C 6 1.9255 1.100 -1.436145 0.047977 -0.573468 7 H 7 1.4430 1.100 -1.365246 0.124502 -1.659974 8 H 8 1.4430 1.100 -2.059382 -0.829700 -0.334213 9 H 9 1.4430 1.100 -1.933608 0.933977 -0.174849 10 C 10 1.9255 1.100 0.794264 -1.198068 -0.572963 11 H 11 1.4430 1.100 0.815350 -1.104477 -1.660284 12 H 12 1.4430 1.100 1.811728 -1.151121 -0.180543 13 H 13 1.4430 1.100 0.379050 -2.189003 -0.324549 14 Cl 14 1.9735 1.100 1.033002 1.853053 -0.633461 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.66D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.002831 -0.004855 0.001712 Rot= 1.000000 -0.000011 -0.000003 -0.000029 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3960603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 14. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 860 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1127 550. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -618.035179931 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014433801 0.025890511 -0.008852318 2 6 0.000003571 0.000014736 0.000001331 3 1 -0.000005987 -0.000001129 0.000005357 4 1 -0.000009124 -0.000001727 -0.000000001 5 1 -0.000003809 0.000001484 -0.000004109 6 6 0.000004694 0.000015445 -0.000012955 7 1 0.000004183 -0.000002300 -0.000005114 8 1 0.000004010 0.000000033 -0.000005963 9 1 -0.000001627 -0.000002078 -0.000004916 10 6 0.000014833 0.000013202 -0.000004433 11 1 0.000006316 0.000000312 0.000001999 12 1 0.000002707 0.000000744 0.000008723 13 1 0.000005924 0.000006100 -0.000000451 14 17 -0.014459492 -0.025935335 0.008872852 ------------------------------------------------------------------- Cartesian Forces: Max 0.025935335 RMS 0.006756768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030991063 RMS 0.003873884 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 20 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.97D-05 DEPred=-1.94D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 5.0454D-01 1.1116D-01 Trust test= 1.02D+00 RLast= 3.71D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.02429 0.04854 Eigenvalues --- 0.05355 0.05358 0.05965 0.05966 0.05968 Eigenvalues --- 0.07982 0.07989 0.15755 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17238 0.21649 0.21654 0.29266 0.29766 Eigenvalues --- 0.29769 0.34018 0.34018 0.34192 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36176 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17199677D-03 Quartic linear search produced a step of 0.02064. Iteration 1 RMS(Cart)= 0.00011040 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83097 0.00000 -0.00004 0.00004 -0.00000 2.83097 R2 2.83099 0.00000 -0.00004 0.00005 0.00001 2.83100 R3 2.83097 0.00000 -0.00004 0.00004 -0.00000 2.83096 R4 4.57314 -0.03099 0.00000 0.00000 0.00000 4.57314 R5 2.06267 0.00000 -0.00000 0.00000 -0.00000 2.06267 R6 2.06264 0.00000 -0.00000 0.00000 -0.00000 2.06264 R7 2.08384 -0.00000 0.00001 -0.00001 -0.00000 2.08384 R8 2.06264 0.00000 -0.00000 0.00000 -0.00000 2.06264 R9 2.08383 -0.00000 0.00001 -0.00001 0.00000 2.08384 R10 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R11 2.06272 0.00000 -0.00000 0.00000 -0.00000 2.06272 R12 2.06269 0.00000 -0.00000 0.00000 0.00000 2.06269 R13 2.08390 -0.00001 0.00001 -0.00002 -0.00001 2.08389 A1 2.04299 0.00000 0.00007 0.00001 0.00007 2.04306 A2 2.04278 -0.00000 0.00006 0.00000 0.00006 2.04284 A3 1.74521 -0.00000 -0.00011 -0.00002 -0.00013 1.74508 A4 2.04230 0.00000 0.00006 0.00002 0.00008 2.04238 A5 1.74516 -0.00000 -0.00011 -0.00001 -0.00012 1.74504 A6 1.74677 -0.00000 -0.00011 -0.00002 -0.00013 1.74664 A7 1.95278 0.00000 0.00001 -0.00000 0.00001 1.95279 A8 1.95251 0.00000 0.00001 -0.00000 0.00001 1.95251 A9 1.87246 -0.00000 -0.00002 0.00002 0.00000 1.87246 A10 1.91375 0.00000 0.00002 0.00000 0.00002 1.91377 A11 1.88491 -0.00000 -0.00001 -0.00001 -0.00002 1.88489 A12 1.88448 -0.00000 -0.00001 -0.00001 -0.00002 1.88447 A13 1.95244 0.00000 0.00001 0.00001 0.00001 1.95245 A14 1.87227 -0.00000 -0.00002 0.00002 0.00000 1.87227 A15 1.95289 0.00000 0.00001 -0.00001 0.00000 1.95289 A16 1.88440 -0.00000 -0.00001 -0.00001 -0.00001 1.88439 A17 1.91370 -0.00000 0.00002 -0.00000 0.00001 1.91372 A18 1.88520 -0.00000 -0.00001 -0.00002 -0.00002 1.88518 A19 1.95301 0.00000 0.00001 0.00000 0.00001 1.95302 A20 1.95292 0.00000 0.00001 -0.00001 0.00000 1.95292 A21 1.87180 -0.00000 -0.00002 0.00003 0.00001 1.87181 A22 1.91392 0.00000 0.00002 0.00001 0.00002 1.91394 A23 1.88464 -0.00000 -0.00001 -0.00001 -0.00002 1.88462 A24 1.88456 -0.00000 -0.00001 -0.00002 -0.00003 1.88453 D1 -2.94471 0.00000 0.00015 0.00002 0.00017 -2.94454 D2 -0.78946 0.00001 0.00018 0.00002 0.00020 -0.78925 D3 1.27417 0.00001 0.00016 0.00003 0.00019 1.27436 D4 0.78254 -0.00001 -0.00019 -0.00003 -0.00022 0.78231 D5 2.93779 -0.00000 -0.00016 -0.00003 -0.00019 2.93760 D6 -1.28177 -0.00001 -0.00018 -0.00003 -0.00020 -1.28198 D7 -1.08199 -0.00000 -0.00003 0.00000 -0.00002 -1.08201 D8 1.07326 0.00000 0.00001 0.00000 0.00001 1.07327 D9 3.13689 0.00000 -0.00001 0.00001 -0.00000 3.13688 D10 2.93325 -0.00000 -0.00016 0.00009 -0.00007 2.93317 D11 -1.28657 -0.00000 -0.00018 0.00010 -0.00008 -1.28665 D12 0.77803 -0.00001 -0.00019 0.00009 -0.00010 0.77792 D13 -0.79383 0.00001 0.00018 0.00013 0.00031 -0.79352 D14 1.26954 0.00001 0.00016 0.00014 0.00030 1.26984 D15 -2.94905 0.00000 0.00015 0.00014 0.00028 -2.94877 D16 1.07051 0.00000 0.00001 0.00011 0.00012 1.07063 D17 3.13387 0.00000 -0.00001 0.00012 0.00011 3.13399 D18 -1.08471 -0.00000 -0.00002 0.00011 0.00009 -1.08462 D19 -2.94295 0.00000 0.00014 0.00009 0.00023 -2.94272 D20 -0.78701 0.00001 0.00018 0.00009 0.00027 -0.78673 D21 1.27654 0.00000 0.00016 0.00009 0.00025 1.27678 D22 0.78405 -0.00001 -0.00020 0.00004 -0.00016 0.78390 D23 2.94000 -0.00000 -0.00016 0.00005 -0.00012 2.93989 D24 -1.27964 -0.00000 -0.00018 0.00004 -0.00014 -1.27978 D25 -1.07934 -0.00000 -0.00003 0.00006 0.00003 -1.07931 D26 1.07661 0.00000 0.00001 0.00006 0.00007 1.07668 D27 3.14015 -0.00000 -0.00001 0.00006 0.00005 3.14020 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000328 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-9.753628D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4981 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4981 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4981 -DE/DX = 0.0 ! ! R4 R(1,14) 2.42 -DE/DX = -0.031 ! ! R5 R(2,3) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0915 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1027 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1027 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0915 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0915 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0915 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.0546 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.0428 -DE/DX = 0.0 ! ! A3 A(2,1,14) 99.9929 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.0149 -DE/DX = 0.0 ! ! A5 A(6,1,14) 99.9904 -DE/DX = 0.0 ! ! A6 A(10,1,14) 100.0824 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8863 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.8703 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.2843 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.6498 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.9975 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9729 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.8665 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.2733 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.8925 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9682 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.6472 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0138 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.8994 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.8939 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.2464 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.6594 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.9819 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.9772 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -168.7192 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -45.2325 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 73.0046 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 44.8361 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 168.3228 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -73.4401 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.9935 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.4932 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7303 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 168.0626 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -73.715 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 44.5777 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -45.4833 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 72.7391 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -168.9681 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.3354 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.5578 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.1495 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -168.6188 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -45.0921 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 73.1401 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 44.923 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 168.4497 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -73.318 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.8417 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.685 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097100 -0.174134 0.059603 2 6 0 -0.012714 -0.022835 1.547636 3 1 0 1.021298 -0.004561 1.896776 4 1 0 -0.533485 0.871075 1.895623 5 1 0 -0.507834 -0.900822 1.994831 6 6 0 -1.437113 0.046313 -0.572911 7 1 0 -1.366181 0.122764 -1.659420 8 1 0 -2.060489 -0.831261 -0.333632 9 1 0 -1.934471 0.932393 -0.174341 10 6 0 0.793366 -1.199745 -0.572411 11 1 0 0.814486 -1.106062 -1.659722 12 1 0 1.810802 -1.152761 -0.179924 13 1 0 0.378240 -2.190745 -0.324120 14 17 0 1.045035 1.874673 -0.640842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498083 0.000000 3 H 2.157492 1.091519 0.000000 4 H 2.157281 1.091501 1.784402 0.000000 5 H 2.107578 1.102719 1.775146 1.774858 0.000000 6 C 1.498100 2.555467 3.485072 2.755074 2.890315 7 H 2.157256 3.484003 4.285183 3.727154 3.890763 8 H 2.107450 2.895877 3.893015 3.193629 2.799520 9 H 2.157560 2.751512 3.728804 2.500254 3.178250 10 C 1.498082 2.555284 2.752690 3.484253 2.893649 11 H 2.157675 3.484937 3.728908 4.285624 3.891839 12 H 2.157586 2.754343 2.500873 3.728203 3.188904 13 H 2.107110 2.890700 3.182028 3.890147 2.797599 14 Cl 2.448000 3.083635 3.157782 3.151601 4.130562 6 7 8 9 10 6 C 0.000000 7 H 1.091503 0.000000 8 H 1.102719 1.774807 0.000000 9 H 1.091495 1.784352 1.775311 0.000000 10 C 2.554935 2.755768 2.887435 3.485049 0.000000 11 H 2.752966 2.503062 3.177973 3.730740 1.091544 12 H 3.484418 3.729490 3.887658 4.286604 1.091527 13 H 2.891683 3.190353 2.792076 3.889094 1.102750 14 Cl 3.083597 3.149705 4.130464 3.159584 3.085461 11 12 13 14 11 H 0.000000 12 H 1.784553 0.000000 13 H 1.775016 1.774947 0.000000 14 Cl 3.158488 3.156613 4.131894 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4231379 2.3298734 2.3295650 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 224.0342351049 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.097100 -0.174134 0.059603 2 C 2 1.9255 1.100 -0.012714 -0.022835 1.547636 3 H 3 1.4430 1.100 1.021298 -0.004561 1.896776 4 H 4 1.4430 1.100 -0.533485 0.871075 1.895623 5 H 5 1.4430 1.100 -0.507834 -0.900822 1.994831 6 C 6 1.9255 1.100 -1.437113 0.046313 -0.572911 7 H 7 1.4430 1.100 -1.366181 0.122764 -1.659420 8 H 8 1.4430 1.100 -2.060489 -0.831261 -0.333632 9 H 9 1.4430 1.100 -1.934471 0.932393 -0.174341 10 C 10 1.9255 1.100 0.793366 -1.199745 -0.572411 11 H 11 1.4430 1.100 0.814486 -1.106062 -1.659722 12 H 12 1.4430 1.100 1.810802 -1.152761 -0.179924 13 H 13 1.4430 1.100 0.378240 -2.190745 -0.324120 14 Cl 14 1.9735 1.100 1.045035 1.874673 -0.640842 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.70D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006560 0.011778 -0.004026 Rot= 1.000000 -0.000002 -0.000000 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3981312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 872 632. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 705 239. Error on total polarization charges = 0.00593 SCF Done: E(RB3LYP) = -618.033528867 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013334845 0.023921529 -0.008181981 2 6 0.000438334 0.000790110 -0.000513834 3 1 -0.000006943 -0.000026914 0.000026689 4 1 -0.000029346 -0.000013524 0.000024923 5 1 -0.000039379 -0.000056203 -0.000138601 6 6 0.000662238 0.000778242 -0.000181393 7 1 -0.000005235 -0.000018568 -0.000016674 8 1 0.000117106 -0.000067634 0.000068612 9 1 -0.000026383 -0.000008491 0.000002296 10 6 0.000315383 0.000972785 -0.000177408 11 1 -0.000000558 -0.000027967 -0.000006660 12 1 0.000015176 -0.000023216 0.000015026 13 1 -0.000109860 0.000063641 0.000079347 14 17 -0.014665377 -0.026283791 0.008999657 ------------------------------------------------------------------- Cartesian Forces: Max 0.026283791 RMS 0.006559649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031415036 RMS 0.003930547 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 21 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.02429 0.04854 Eigenvalues --- 0.05355 0.05358 0.05965 0.05966 0.05968 Eigenvalues --- 0.07983 0.07990 0.15755 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17239 0.21652 0.21658 0.29266 0.29766 Eigenvalues --- 0.29769 0.34018 0.34018 0.34192 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36176 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.69817447D-05 EMin= 4.17199630D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00359076 RMS(Int)= 0.00001568 Iteration 2 RMS(Cart)= 0.00002126 RMS(Int)= 0.00001095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001095 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83097 -0.00051 0.00000 -0.00210 -0.00210 2.82887 R2 2.83100 -0.00051 0.00000 -0.00209 -0.00209 2.82891 R3 2.83096 -0.00051 0.00000 -0.00209 -0.00209 2.82888 R4 4.62605 -0.03142 0.00000 0.00000 0.00000 4.62605 R5 2.06267 0.00001 0.00000 -0.00013 -0.00013 2.06254 R6 2.06264 0.00001 0.00000 -0.00013 -0.00013 2.06251 R7 2.08384 0.00000 0.00000 0.00042 0.00042 2.08425 R8 2.06264 0.00001 0.00000 -0.00012 -0.00012 2.06252 R9 2.08384 0.00000 0.00000 0.00045 0.00045 2.08428 R10 2.06263 0.00001 0.00000 -0.00013 -0.00013 2.06250 R11 2.06272 0.00001 0.00000 -0.00013 -0.00013 2.06259 R12 2.06269 0.00001 0.00000 -0.00012 -0.00012 2.06257 R13 2.08389 0.00001 0.00000 0.00043 0.00043 2.08432 A1 2.04306 0.00009 0.00000 0.00307 0.00302 2.04608 A2 2.04284 0.00007 0.00000 0.00297 0.00292 2.04577 A3 1.74508 -0.00013 0.00000 -0.00528 -0.00527 1.73981 A4 2.04238 0.00007 0.00000 0.00300 0.00295 2.04533 A5 1.74504 -0.00014 0.00000 -0.00530 -0.00528 1.73976 A6 1.74664 -0.00012 0.00000 -0.00509 -0.00508 1.74156 A7 1.95279 0.00006 0.00000 0.00036 0.00036 1.95315 A8 1.95251 0.00007 0.00000 0.00038 0.00038 1.95289 A9 1.87246 -0.00025 0.00000 -0.00098 -0.00098 1.87148 A10 1.91377 -0.00001 0.00000 0.00079 0.00079 1.91456 A11 1.88489 0.00007 0.00000 -0.00032 -0.00032 1.88457 A12 1.88447 0.00006 0.00000 -0.00033 -0.00033 1.88414 A13 1.95245 0.00005 0.00000 0.00027 0.00027 1.95272 A14 1.87227 -0.00025 0.00000 -0.00094 -0.00094 1.87133 A15 1.95289 0.00006 0.00000 0.00036 0.00036 1.95325 A16 1.88439 0.00007 0.00000 -0.00029 -0.00029 1.88410 A17 1.91372 -0.00001 0.00000 0.00076 0.00076 1.91448 A18 1.88518 0.00007 0.00000 -0.00025 -0.00025 1.88493 A19 1.95302 0.00006 0.00000 0.00040 0.00040 1.95343 A20 1.95292 0.00006 0.00000 0.00036 0.00036 1.95328 A21 1.87181 -0.00025 0.00000 -0.00100 -0.00100 1.87081 A22 1.91394 -0.00001 0.00000 0.00078 0.00078 1.91472 A23 1.88462 0.00007 0.00000 -0.00032 -0.00032 1.88430 A24 1.88453 0.00007 0.00000 -0.00033 -0.00033 1.88421 D1 -2.94454 0.00017 0.00000 0.00700 0.00700 -2.93753 D2 -0.78925 0.00024 0.00000 0.00859 0.00859 -0.78066 D3 1.27436 0.00020 0.00000 0.00779 0.00780 1.28216 D4 0.78231 -0.00024 0.00000 -0.00934 -0.00934 0.77297 D5 2.93760 -0.00016 0.00000 -0.00775 -0.00775 2.92984 D6 -1.28198 -0.00020 0.00000 -0.00855 -0.00855 -1.29053 D7 -1.08201 -0.00005 0.00000 -0.00127 -0.00127 -1.08329 D8 1.07327 0.00003 0.00000 0.00032 0.00032 1.07359 D9 3.13688 -0.00001 0.00000 -0.00048 -0.00048 3.13640 D10 2.93317 -0.00017 0.00000 -0.00777 -0.00777 2.92540 D11 -1.28665 -0.00021 0.00000 -0.00855 -0.00856 -1.29521 D12 0.77792 -0.00024 0.00000 -0.00924 -0.00924 0.76868 D13 -0.79352 0.00024 0.00000 0.00856 0.00856 -0.78496 D14 1.26984 0.00020 0.00000 0.00777 0.00778 1.27762 D15 -2.94877 0.00017 0.00000 0.00709 0.00709 -2.94168 D16 1.07063 0.00004 0.00000 0.00049 0.00049 1.07112 D17 3.13399 0.00000 0.00000 -0.00029 -0.00029 3.13370 D18 -1.08462 -0.00003 0.00000 -0.00097 -0.00097 -1.08560 D19 -2.94272 0.00016 0.00000 0.00695 0.00695 -2.93577 D20 -0.78673 0.00024 0.00000 0.00854 0.00855 -0.77818 D21 1.27678 0.00020 0.00000 0.00773 0.00774 1.28452 D22 0.78390 -0.00025 0.00000 -0.00941 -0.00941 0.77449 D23 2.93989 -0.00017 0.00000 -0.00781 -0.00781 2.93207 D24 -1.27978 -0.00021 0.00000 -0.00862 -0.00863 -1.28841 D25 -1.07931 -0.00004 0.00000 -0.00123 -0.00123 -1.08054 D26 1.07668 0.00004 0.00000 0.00037 0.00037 1.07705 D27 3.14020 0.00000 0.00000 -0.00044 -0.00044 3.13975 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.011927 0.001800 NO RMS Displacement 0.003589 0.001200 NO Predicted change in Energy=-1.851563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100641 -0.180445 0.061768 2 6 0 -0.012495 -0.022502 1.547774 3 1 0 1.022200 -0.003798 1.894645 4 1 0 -0.532585 0.872619 1.893443 5 1 0 -0.507132 -0.898805 1.999329 6 6 0 -1.437159 0.046661 -0.573160 7 1 0 -1.363606 0.124208 -1.659351 8 1 0 -2.064121 -0.829387 -0.336585 9 1 0 -1.932393 0.933511 -0.173843 10 6 0 0.793669 -1.199629 -0.572595 11 1 0 0.813856 -1.103851 -1.659673 12 1 0 1.810795 -1.149936 -0.179815 13 1 0 0.382150 -2.192860 -0.326224 14 17 0 1.041300 1.868507 -0.638566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496974 0.000000 3 H 2.156714 1.091450 0.000000 4 H 2.156514 1.091432 1.784788 0.000000 5 H 2.106044 1.102939 1.775064 1.774769 0.000000 6 C 1.496994 2.555937 3.484402 2.754014 2.894229 7 H 2.156419 3.483200 4.282446 3.724656 3.894361 8 H 2.105959 2.900180 3.896840 3.196162 2.808119 9 H 2.156786 2.750261 3.726502 2.497367 3.179847 10 C 1.496978 2.555679 2.751275 3.483462 2.897823 11 H 2.156929 3.484235 3.726486 4.282986 3.895556 12 H 2.156818 2.753191 2.497779 3.725662 3.191320 13 H 2.105573 2.894489 3.183381 3.893690 2.805993 14 Cl 2.448000 3.076765 3.150087 3.143243 4.124821 6 7 8 9 10 6 C 0.000000 7 H 1.091437 0.000000 8 H 1.102955 1.774761 0.000000 9 H 1.091428 1.784720 1.775288 0.000000 10 C 2.555354 2.754527 2.891322 3.484352 0.000000 11 H 2.751592 2.499894 3.179410 3.728327 1.091476 12 H 3.483644 3.726834 3.891312 4.283953 1.091463 13 H 2.895914 3.192757 2.800608 3.892881 1.102976 14 Cl 3.076713 3.141362 4.124738 3.151673 3.078820 11 12 13 14 11 H 0.000000 12 H 1.784934 0.000000 13 H 1.774937 1.774867 0.000000 14 Cl 3.151080 3.148583 4.126347 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4217020 2.3380772 2.3377438 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 224.2260707268 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.100641 -0.180445 0.061768 2 C 2 1.9255 1.100 -0.012495 -0.022502 1.547774 3 H 3 1.4430 1.100 1.022200 -0.003798 1.894645 4 H 4 1.4430 1.100 -0.532585 0.872619 1.893443 5 H 5 1.4430 1.100 -0.507132 -0.898805 1.999329 6 C 6 1.9255 1.100 -1.437159 0.046661 -0.573160 7 H 7 1.4430 1.100 -1.363606 0.124208 -1.659351 8 H 8 1.4430 1.100 -2.064121 -0.829387 -0.336585 9 H 9 1.4430 1.100 -1.932393 0.933511 -0.173843 10 C 10 1.9255 1.100 0.793669 -1.199629 -0.572595 11 H 11 1.4430 1.100 0.813856 -1.103851 -1.659673 12 H 12 1.4430 1.100 1.810795 -1.149936 -0.179815 13 H 13 1.4430 1.100 0.382150 -2.192860 -0.326224 14 Cl 14 1.9735 1.100 1.041300 1.868507 -0.638566 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.70D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.002796 -0.004801 0.001707 Rot= 1.000000 -0.000015 0.000000 -0.000028 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3995148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 1131 1130. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1004. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 721 227. Error on total polarization charges = 0.00593 SCF Done: E(RB3LYP) = -618.033547694 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014308795 0.025674630 -0.008775651 2 6 0.000002303 0.000013579 0.000001766 3 1 -0.000006590 -0.000001056 0.000005693 4 1 -0.000010518 -0.000003351 0.000000698 5 1 -0.000003493 -0.000000598 -0.000004427 6 6 0.000004008 0.000012697 -0.000012280 7 1 0.000004638 -0.000002404 -0.000004970 8 1 0.000005234 -0.000000942 -0.000006981 9 1 -0.000002524 -0.000003315 -0.000004631 10 6 0.000014956 0.000013118 -0.000004856 11 1 0.000007506 0.000002324 0.000001783 12 1 0.000004316 0.000003648 0.000008315 13 1 0.000007661 0.000007160 -0.000002056 14 17 -0.014336293 -0.025715489 0.008797596 ------------------------------------------------------------------- Cartesian Forces: Max 0.025715489 RMS 0.006699601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030728054 RMS 0.003841008 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 21 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.88D-05 DEPred=-1.85D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-02 DXNew= 5.0454D-01 1.1003D-01 Trust test= 1.02D+00 RLast= 3.67D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.02373 0.04845 Eigenvalues --- 0.05349 0.05352 0.05971 0.05972 0.05975 Eigenvalues --- 0.08017 0.08024 0.15752 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17238 0.21800 0.21806 0.29304 0.29766 Eigenvalues --- 0.29770 0.34018 0.34018 0.34194 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36178 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17234828D-03 Quartic linear search produced a step of 0.02054. Iteration 1 RMS(Cart)= 0.00011188 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82887 0.00000 -0.00004 0.00004 0.00000 2.82887 R2 2.82891 0.00000 -0.00004 0.00005 0.00000 2.82891 R3 2.82888 0.00000 -0.00004 0.00004 -0.00000 2.82888 R4 4.62605 -0.03073 0.00000 0.00000 0.00000 4.62605 R5 2.06254 0.00000 -0.00000 0.00000 -0.00000 2.06254 R6 2.06251 0.00000 -0.00000 0.00000 -0.00000 2.06250 R7 2.08425 -0.00000 0.00001 -0.00001 -0.00000 2.08425 R8 2.06252 0.00000 -0.00000 0.00000 -0.00000 2.06252 R9 2.08428 -0.00000 0.00001 -0.00001 -0.00000 2.08428 R10 2.06250 0.00000 -0.00000 0.00000 -0.00000 2.06250 R11 2.06259 0.00000 -0.00000 0.00000 -0.00000 2.06259 R12 2.06257 0.00000 -0.00000 0.00000 0.00000 2.06257 R13 2.08432 -0.00001 0.00001 -0.00002 -0.00001 2.08432 A1 2.04608 0.00000 0.00006 0.00001 0.00007 2.04615 A2 2.04577 0.00000 0.00006 0.00000 0.00006 2.04583 A3 1.73981 -0.00000 -0.00011 -0.00001 -0.00012 1.73969 A4 2.04533 0.00000 0.00006 0.00002 0.00008 2.04541 A5 1.73976 -0.00000 -0.00011 -0.00001 -0.00012 1.73963 A6 1.74156 -0.00000 -0.00010 -0.00002 -0.00013 1.74143 A7 1.95315 0.00000 0.00001 -0.00000 0.00001 1.95316 A8 1.95289 0.00000 0.00001 -0.00000 0.00001 1.95289 A9 1.87148 -0.00000 -0.00002 0.00002 0.00000 1.87148 A10 1.91456 0.00000 0.00002 0.00000 0.00002 1.91458 A11 1.88457 -0.00000 -0.00001 -0.00001 -0.00002 1.88455 A12 1.88414 0.00000 -0.00001 -0.00001 -0.00001 1.88412 A13 1.95272 0.00000 0.00001 0.00000 0.00001 1.95273 A14 1.87133 -0.00000 -0.00002 0.00002 0.00000 1.87134 A15 1.95325 0.00000 0.00001 -0.00001 -0.00000 1.95325 A16 1.88410 0.00000 -0.00001 -0.00001 -0.00001 1.88409 A17 1.91448 0.00000 0.00002 -0.00000 0.00001 1.91449 A18 1.88493 -0.00000 -0.00001 -0.00001 -0.00002 1.88491 A19 1.95343 0.00000 0.00001 0.00000 0.00001 1.95344 A20 1.95328 -0.00000 0.00001 -0.00001 -0.00000 1.95328 A21 1.87081 -0.00000 -0.00002 0.00003 0.00001 1.87082 A22 1.91472 0.00000 0.00002 0.00000 0.00002 1.91474 A23 1.88430 -0.00000 -0.00001 -0.00002 -0.00002 1.88427 A24 1.88421 -0.00000 -0.00001 -0.00001 -0.00002 1.88419 D1 -2.93753 0.00000 0.00014 0.00004 0.00018 -2.93735 D2 -0.78066 0.00001 0.00018 0.00004 0.00022 -0.78044 D3 1.28216 0.00001 0.00016 0.00004 0.00020 1.28236 D4 0.77297 -0.00001 -0.00019 -0.00001 -0.00020 0.77276 D5 2.92984 -0.00000 -0.00016 -0.00001 -0.00017 2.92967 D6 -1.29053 -0.00000 -0.00018 -0.00001 -0.00018 -1.29071 D7 -1.08329 -0.00000 -0.00003 0.00002 -0.00001 -1.08330 D8 1.07359 0.00000 0.00001 0.00002 0.00002 1.07361 D9 3.13640 0.00000 -0.00001 0.00002 0.00001 3.13641 D10 2.92540 -0.00000 -0.00016 0.00011 -0.00005 2.92535 D11 -1.29521 -0.00000 -0.00018 0.00012 -0.00006 -1.29527 D12 0.76868 -0.00000 -0.00019 0.00011 -0.00008 0.76861 D13 -0.78496 0.00001 0.00018 0.00015 0.00033 -0.78463 D14 1.27762 0.00001 0.00016 0.00016 0.00032 1.27794 D15 -2.94168 0.00000 0.00015 0.00016 0.00031 -2.94137 D16 1.07112 0.00000 0.00001 0.00013 0.00014 1.07126 D17 3.13370 0.00000 -0.00001 0.00014 0.00013 3.13383 D18 -1.08560 -0.00000 -0.00002 0.00013 0.00011 -1.08548 D19 -2.93577 0.00000 0.00014 0.00007 0.00022 -2.93555 D20 -0.77818 0.00001 0.00018 0.00007 0.00025 -0.77793 D21 1.28452 0.00000 0.00016 0.00007 0.00023 1.28475 D22 0.77449 -0.00001 -0.00019 0.00002 -0.00017 0.77432 D23 2.93207 -0.00000 -0.00016 0.00003 -0.00013 2.93194 D24 -1.28841 -0.00000 -0.00018 0.00002 -0.00015 -1.28856 D25 -1.08054 -0.00000 -0.00003 0.00005 0.00002 -1.08052 D26 1.07705 0.00000 0.00001 0.00005 0.00006 1.07711 D27 3.13975 0.00000 -0.00001 0.00005 0.00004 3.13979 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000333 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-9.283058D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.497 -DE/DX = 0.0 ! ! R2 R(1,6) 1.497 -DE/DX = 0.0 ! ! R3 R(1,10) 1.497 -DE/DX = 0.0 ! ! R4 R(1,14) 2.448 -DE/DX = -0.0307 ! ! R5 R(2,3) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0914 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1029 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0914 -DE/DX = 0.0 ! ! R9 R(6,8) 1.103 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0915 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0915 -DE/DX = 0.0 ! ! R13 R(10,13) 1.103 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.2319 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.2139 -DE/DX = 0.0 ! ! A3 A(2,1,14) 99.6838 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.1888 -DE/DX = 0.0 ! ! A5 A(6,1,14) 99.6807 -DE/DX = 0.0 ! ! A6 A(10,1,14) 99.784 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9074 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.8923 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.2281 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.6963 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.9781 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9532 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.8828 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.2194 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.9133 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9509 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.6915 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9984 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.9231 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.9148 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.1897 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.7055 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.9622 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.957 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -168.3083 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -44.7285 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 73.4621 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 44.2879 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 167.8677 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -73.9417 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.0678 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.512 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7026 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 167.613 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -74.2099 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 44.0422 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -44.9749 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 73.2021 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -168.5457 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.3707 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.5477 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.2001 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -168.2072 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -44.5867 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 73.5976 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 44.3748 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 167.9954 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -73.8204 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.9102 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.7104 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101660 -0.182267 0.062388 2 6 0 -0.013423 -0.024180 1.548374 3 1 0 1.021290 -0.005446 1.895187 4 1 0 -0.533515 0.870958 1.893996 5 1 0 -0.508017 -0.900446 2.000046 6 6 0 -1.438123 0.044998 -0.572604 7 1 0 -1.364529 0.122451 -1.658798 8 1 0 -2.065230 -0.830936 -0.335991 9 1 0 -1.933243 0.931941 -0.173353 10 6 0 0.792767 -1.201305 -0.572044 11 1 0 0.812977 -1.105440 -1.659113 12 1 0 1.809872 -1.151566 -0.179210 13 1 0 0.381341 -2.194599 -0.325788 14 17 0 1.053333 1.890131 -0.645943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496975 0.000000 3 H 2.156719 1.091450 0.000000 4 H 2.156519 1.091431 1.784798 0.000000 5 H 2.106045 1.102938 1.775050 1.774759 0.000000 6 C 1.496996 2.555993 3.484429 2.754023 2.894389 7 H 2.156426 3.483237 4.282441 3.724674 3.894492 8 H 2.105964 2.900276 3.896947 3.196160 2.808347 9 H 2.156787 2.750313 3.726502 2.497377 3.180027 10 C 1.496978 2.555727 2.751278 3.483483 2.897965 11 H 2.156936 3.484255 3.726450 4.282963 3.895701 12 H 2.156818 2.753171 2.497714 3.725621 3.191368 13 H 2.105576 2.894658 3.183498 3.893847 2.806295 14 Cl 2.476000 3.101223 3.170423 3.163557 4.150469 6 7 8 9 10 6 C 0.000000 7 H 1.091436 0.000000 8 H 1.102955 1.774752 0.000000 9 H 1.091427 1.784728 1.775277 0.000000 10 C 2.555414 2.754504 2.891547 3.484369 0.000000 11 H 2.751628 2.499850 3.179635 3.728288 1.091475 12 H 3.483675 3.726811 3.891503 4.283917 1.091464 13 H 2.896060 3.192758 2.800962 3.893044 1.102972 14 Cl 3.101168 3.161744 4.150387 3.171924 3.103278 11 12 13 14 11 H 0.000000 12 H 1.784948 0.000000 13 H 1.774917 1.774853 0.000000 14 Cl 3.171393 3.168930 4.151999 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4215196 2.3036049 2.3032846 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 223.4104022474 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.101660 -0.182267 0.062388 2 C 2 1.9255 1.100 -0.013423 -0.024180 1.548374 3 H 3 1.4430 1.100 1.021290 -0.005446 1.895187 4 H 4 1.4430 1.100 -0.533515 0.870958 1.893996 5 H 5 1.4430 1.100 -0.508017 -0.900446 2.000046 6 C 6 1.9255 1.100 -1.438123 0.044998 -0.572604 7 H 7 1.4430 1.100 -1.364529 0.122451 -1.658798 8 H 8 1.4430 1.100 -2.065230 -0.830936 -0.335991 9 H 9 1.4430 1.100 -1.933243 0.931941 -0.173353 10 C 10 1.9255 1.100 0.792767 -1.201305 -0.572044 11 H 11 1.4430 1.100 0.812977 -1.105440 -1.659113 12 H 12 1.4430 1.100 1.809872 -1.151566 -0.179210 13 H 13 1.4430 1.100 0.381341 -2.194599 -0.325788 14 Cl 14 1.9735 1.100 1.053333 1.890131 -0.645943 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.73D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006559 0.011781 -0.004024 Rot= 1.000000 -0.000002 -0.000000 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4022892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 734 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-15 for 713 237. Error on total polarization charges = 0.00591 SCF Done: E(RB3LYP) = -618.031912383 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013221627 0.023726267 -0.008111697 2 6 0.000419135 0.000757859 -0.000504396 3 1 -0.000006138 -0.000027203 0.000026568 4 1 -0.000030910 -0.000011194 0.000023374 5 1 -0.000037394 -0.000055325 -0.000132811 6 6 0.000644990 0.000744925 -0.000169995 7 1 -0.000002369 -0.000015659 -0.000019231 8 1 0.000112212 -0.000066592 0.000064303 9 1 -0.000027302 -0.000007782 0.000004306 10 6 0.000297215 0.000943929 -0.000166630 11 1 0.000000967 -0.000022009 -0.000008800 12 1 0.000014681 -0.000021928 0.000014190 13 1 -0.000102015 0.000061676 0.000074557 14 17 -0.014504700 -0.026006965 0.008906262 ------------------------------------------------------------------- Cartesian Forces: Max 0.026006965 RMS 0.006496697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031081662 RMS 0.003888666 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 22 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.02372 0.04845 Eigenvalues --- 0.05349 0.05352 0.05971 0.05972 0.05975 Eigenvalues --- 0.08018 0.08025 0.15752 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17238 0.21803 0.21809 0.29304 0.29766 Eigenvalues --- 0.29770 0.34018 0.34018 0.34194 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36178 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.51162039D-05 EMin= 4.17234794D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00354998 RMS(Int)= 0.00001514 Iteration 2 RMS(Cart)= 0.00002050 RMS(Int)= 0.00001056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001056 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82887 -0.00049 0.00000 -0.00202 -0.00202 2.82685 R2 2.82891 -0.00050 0.00000 -0.00201 -0.00201 2.82690 R3 2.82888 -0.00049 0.00000 -0.00202 -0.00202 2.82686 R4 4.67896 -0.03108 0.00000 0.00000 0.00000 4.67896 R5 2.06254 0.00001 0.00000 -0.00012 -0.00012 2.06242 R6 2.06250 0.00001 0.00000 -0.00012 -0.00012 2.06239 R7 2.08425 0.00000 0.00000 0.00040 0.00040 2.08465 R8 2.06252 0.00001 0.00000 -0.00011 -0.00011 2.06240 R9 2.08428 0.00000 0.00000 0.00044 0.00044 2.08472 R10 2.06250 0.00001 0.00000 -0.00012 -0.00012 2.06238 R11 2.06259 0.00001 0.00000 -0.00012 -0.00012 2.06247 R12 2.06257 0.00001 0.00000 -0.00012 -0.00012 2.06245 R13 2.08432 0.00000 0.00000 0.00040 0.00040 2.08472 A1 2.04615 0.00008 0.00000 0.00293 0.00288 2.04903 A2 2.04583 0.00007 0.00000 0.00285 0.00281 2.04864 A3 1.73969 -0.00013 0.00000 -0.00521 -0.00520 1.73449 A4 2.04541 0.00006 0.00000 0.00286 0.00281 2.04822 A5 1.73963 -0.00013 0.00000 -0.00516 -0.00515 1.73448 A6 1.74143 -0.00012 0.00000 -0.00503 -0.00502 1.73641 A7 1.95316 0.00006 0.00000 0.00034 0.00034 1.95350 A8 1.95289 0.00006 0.00000 0.00034 0.00034 1.95323 A9 1.87148 -0.00023 0.00000 -0.00089 -0.00089 1.87059 A10 1.91458 -0.00001 0.00000 0.00077 0.00077 1.91535 A11 1.88455 0.00006 0.00000 -0.00033 -0.00033 1.88423 A12 1.88412 0.00006 0.00000 -0.00032 -0.00032 1.88381 A13 1.95273 0.00005 0.00000 0.00025 0.00025 1.95298 A14 1.87134 -0.00024 0.00000 -0.00088 -0.00088 1.87046 A15 1.95325 0.00006 0.00000 0.00034 0.00034 1.95360 A16 1.88409 0.00007 0.00000 -0.00028 -0.00028 1.88381 A17 1.91449 -0.00001 0.00000 0.00074 0.00074 1.91523 A18 1.88491 0.00007 0.00000 -0.00026 -0.00026 1.88465 A19 1.95344 0.00006 0.00000 0.00037 0.00037 1.95380 A20 1.95328 0.00006 0.00000 0.00034 0.00034 1.95363 A21 1.87082 -0.00024 0.00000 -0.00090 -0.00090 1.86992 A22 1.91474 -0.00001 0.00000 0.00075 0.00075 1.91549 A23 1.88427 0.00006 0.00000 -0.00032 -0.00032 1.88395 A24 1.88419 0.00006 0.00000 -0.00034 -0.00034 1.88385 D1 -2.93735 0.00016 0.00000 0.00693 0.00693 -2.93042 D2 -0.78044 0.00023 0.00000 0.00844 0.00845 -0.77200 D3 1.28236 0.00020 0.00000 0.00769 0.00770 1.29005 D4 0.77276 -0.00023 0.00000 -0.00923 -0.00923 0.76353 D5 2.92967 -0.00016 0.00000 -0.00771 -0.00772 2.92195 D6 -1.29071 -0.00019 0.00000 -0.00846 -0.00847 -1.29918 D7 -1.08330 -0.00004 0.00000 -0.00121 -0.00121 -1.08451 D8 1.07361 0.00003 0.00000 0.00030 0.00030 1.07391 D9 3.13641 -0.00000 0.00000 -0.00045 -0.00045 3.13596 D10 2.92535 -0.00016 0.00000 -0.00772 -0.00772 2.91763 D11 -1.29527 -0.00020 0.00000 -0.00846 -0.00847 -1.30373 D12 0.76861 -0.00023 0.00000 -0.00913 -0.00913 0.75948 D13 -0.78463 0.00023 0.00000 0.00843 0.00844 -0.77619 D14 1.27794 0.00019 0.00000 0.00769 0.00769 1.28563 D15 -2.94137 0.00016 0.00000 0.00702 0.00703 -2.93434 D16 1.07126 0.00004 0.00000 0.00045 0.00045 1.07171 D17 3.13383 0.00000 0.00000 -0.00029 -0.00029 3.13354 D18 -1.08548 -0.00003 0.00000 -0.00096 -0.00096 -1.08644 D19 -2.93555 0.00016 0.00000 0.00700 0.00700 -2.92855 D20 -0.77793 0.00023 0.00000 0.00852 0.00852 -0.76941 D21 1.28475 0.00020 0.00000 0.00774 0.00774 1.29250 D22 0.77432 -0.00024 0.00000 -0.00917 -0.00918 0.76514 D23 2.93194 -0.00016 0.00000 -0.00765 -0.00766 2.92428 D24 -1.28856 -0.00020 0.00000 -0.00843 -0.00844 -1.29700 D25 -1.08052 -0.00004 0.00000 -0.00112 -0.00112 -1.08163 D26 1.07711 0.00003 0.00000 0.00040 0.00040 1.07751 D27 3.13979 -0.00000 0.00000 -0.00038 -0.00038 3.13942 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.011741 0.001800 NO RMS Displacement 0.003548 0.001200 NO Predicted change in Energy=-1.758087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105148 -0.188481 0.064519 2 6 0 -0.013219 -0.023853 1.548492 3 1 0 1.022171 -0.004690 1.893055 4 1 0 -0.532622 0.872504 1.891779 5 1 0 -0.507315 -0.898405 2.004525 6 6 0 -1.438170 0.045300 -0.572823 7 1 0 -1.361985 0.123839 -1.658701 8 1 0 -2.068822 -0.829098 -0.338895 9 1 0 -1.931196 0.932999 -0.172830 10 6 0 0.793040 -1.201185 -0.572220 11 1 0 0.812387 -1.103168 -1.659049 12 1 0 1.809813 -1.148815 -0.179043 13 1 0 0.385192 -2.196687 -0.327975 14 17 0 1.049714 1.884034 -0.643687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495903 0.000000 3 H 2.155962 1.091386 0.000000 4 H 2.155760 1.091368 1.785176 0.000000 5 H 2.104603 1.103150 1.774959 1.774675 0.000000 6 C 1.495931 2.556413 3.483724 2.752917 2.898240 7 H 2.155614 3.482394 4.279684 3.722130 3.898035 8 H 2.104555 2.904506 3.900704 3.198636 2.816865 9 H 2.156039 2.749027 3.724180 2.494449 3.181564 10 C 1.495911 2.556087 2.749852 3.482651 2.902105 11 H 2.156203 3.483513 3.723991 4.280270 3.899399 12 H 2.156070 2.751974 2.494593 3.723042 3.193706 13 H 2.104134 2.898459 3.184897 3.897388 2.814722 14 Cl 2.476000 3.094431 3.162767 3.155245 4.144796 6 7 8 9 10 6 C 0.000000 7 H 1.091377 0.000000 8 H 1.103185 1.774711 0.000000 9 H 1.091365 1.785092 1.775248 0.000000 10 C 2.555783 2.753228 2.895366 3.483635 0.000000 11 H 2.750249 2.496686 3.181082 3.725865 1.091411 12 H 3.482868 3.724156 3.895072 4.281254 1.091402 13 H 2.900191 3.195044 2.809378 3.896750 1.103186 14 Cl 3.094435 3.153542 4.144786 3.164174 3.096702 11 12 13 14 11 H 0.000000 12 H 1.785318 0.000000 13 H 1.774834 1.774757 0.000000 14 Cl 3.163962 3.160983 4.146510 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4202110 2.3115529 2.3112054 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 223.5978374646 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.105148 -0.188481 0.064519 2 C 2 1.9255 1.100 -0.013219 -0.023853 1.548492 3 H 3 1.4430 1.100 1.022171 -0.004690 1.893055 4 H 4 1.4430 1.100 -0.532622 0.872504 1.891779 5 H 5 1.4430 1.100 -0.507315 -0.898405 2.004525 6 C 6 1.9255 1.100 -1.438170 0.045300 -0.572823 7 H 7 1.4430 1.100 -1.361985 0.123839 -1.658701 8 H 8 1.4430 1.100 -2.068822 -0.829098 -0.338895 9 H 9 1.4430 1.100 -1.931196 0.932999 -0.172830 10 C 10 1.9255 1.100 0.793040 -1.201185 -0.572220 11 H 11 1.4430 1.100 0.812387 -1.103168 -1.659049 12 H 12 1.4430 1.100 1.809813 -1.148815 -0.179043 13 H 13 1.4430 1.100 0.385192 -2.196687 -0.327975 14 Cl 14 1.9735 1.100 1.049714 1.884034 -0.643687 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.74D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.002736 -0.004745 0.001690 Rot= 1.000000 -0.000015 0.000002 -0.000021 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4029843. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 1150 1085. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 835 748. Error on total polarization charges = 0.00590 SCF Done: E(RB3LYP) = -618.031930259 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014168611 0.025430162 -0.008688880 2 6 0.000000855 0.000011753 0.000001920 3 1 -0.000007184 -0.000001703 0.000006116 4 1 -0.000011824 -0.000005444 0.000001785 5 1 -0.000003721 -0.000003652 -0.000004902 6 6 0.000003794 0.000010366 -0.000011080 7 1 0.000005557 -0.000001287 -0.000005114 8 1 0.000006055 -0.000002357 -0.000008008 9 1 -0.000003137 -0.000003980 -0.000004045 10 6 0.000015601 0.000013630 -0.000005742 11 1 0.000008610 0.000004905 0.000001418 12 1 0.000005403 0.000006125 0.000007369 13 1 0.000008416 0.000007791 -0.000004110 14 17 -0.014197039 -0.025466309 0.008713274 ------------------------------------------------------------------- Cartesian Forces: Max 0.025466309 RMS 0.006634956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030430409 RMS 0.003803802 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 22 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.79D-05 DEPred=-1.76D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 5.0454D-01 1.0861D-01 Trust test= 1.02D+00 RLast= 3.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.02319 0.04838 Eigenvalues --- 0.05344 0.05347 0.05977 0.05978 0.05981 Eigenvalues --- 0.08051 0.08058 0.15749 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17235 0.21948 0.21955 0.29339 0.29766 Eigenvalues --- 0.29770 0.34018 0.34018 0.34195 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36179 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17265061D-03 Quartic linear search produced a step of 0.02002. Iteration 1 RMS(Cart)= 0.00010890 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82685 0.00000 -0.00004 0.00004 0.00000 2.82685 R2 2.82690 0.00000 -0.00004 0.00004 -0.00000 2.82690 R3 2.82686 0.00000 -0.00004 0.00004 0.00000 2.82686 R4 4.67896 -0.03043 0.00000 0.00000 -0.00000 4.67896 R5 2.06242 0.00000 -0.00000 0.00000 -0.00000 2.06242 R6 2.06239 0.00000 -0.00000 0.00000 -0.00000 2.06238 R7 2.08465 -0.00000 0.00001 -0.00001 0.00000 2.08465 R8 2.06240 0.00000 -0.00000 0.00000 0.00000 2.06240 R9 2.08472 -0.00000 0.00001 -0.00001 -0.00000 2.08472 R10 2.06238 0.00000 -0.00000 0.00000 -0.00000 2.06238 R11 2.06247 0.00000 -0.00000 0.00000 -0.00000 2.06247 R12 2.06245 0.00000 -0.00000 0.00001 0.00000 2.06245 R13 2.08472 -0.00001 0.00001 -0.00001 -0.00001 2.08471 A1 2.04903 0.00000 0.00006 0.00001 0.00007 2.04910 A2 2.04864 0.00000 0.00006 0.00001 0.00006 2.04870 A3 1.73449 -0.00000 -0.00010 -0.00001 -0.00011 1.73438 A4 2.04822 0.00000 0.00006 0.00001 0.00006 2.04828 A5 1.73448 -0.00000 -0.00010 -0.00001 -0.00011 1.73437 A6 1.73641 -0.00000 -0.00010 -0.00002 -0.00012 1.73629 A7 1.95350 0.00000 0.00001 -0.00000 0.00000 1.95350 A8 1.95323 0.00000 0.00001 -0.00000 0.00001 1.95324 A9 1.87059 -0.00000 -0.00002 0.00002 0.00000 1.87059 A10 1.91535 0.00000 0.00002 0.00000 0.00002 1.91536 A11 1.88423 -0.00000 -0.00001 -0.00001 -0.00002 1.88421 A12 1.88381 0.00000 -0.00001 -0.00001 -0.00001 1.88380 A13 1.95298 0.00000 0.00000 -0.00001 -0.00000 1.95298 A14 1.87046 -0.00000 -0.00002 0.00002 0.00000 1.87046 A15 1.95360 0.00000 0.00001 -0.00001 -0.00000 1.95359 A16 1.88381 0.00000 -0.00001 -0.00000 -0.00001 1.88380 A17 1.91523 0.00000 0.00001 -0.00000 0.00001 1.91524 A18 1.88465 0.00000 -0.00001 -0.00000 -0.00001 1.88464 A19 1.95380 0.00000 0.00001 0.00000 0.00001 1.95381 A20 1.95363 0.00000 0.00001 -0.00001 0.00000 1.95363 A21 1.86992 -0.00000 -0.00002 0.00002 0.00000 1.86993 A22 1.91549 0.00000 0.00002 0.00000 0.00002 1.91551 A23 1.88395 -0.00000 -0.00001 -0.00002 -0.00003 1.88393 A24 1.88385 0.00000 -0.00001 -0.00000 -0.00001 1.88384 D1 -2.93042 0.00000 0.00014 0.00006 0.00020 -2.93023 D2 -0.77200 0.00001 0.00017 0.00006 0.00022 -0.77177 D3 1.29005 0.00000 0.00015 0.00006 0.00022 1.29027 D4 0.76353 -0.00001 -0.00018 0.00001 -0.00017 0.76336 D5 2.92195 -0.00000 -0.00015 0.00001 -0.00014 2.92181 D6 -1.29918 -0.00000 -0.00017 0.00002 -0.00015 -1.29933 D7 -1.08451 -0.00000 -0.00002 0.00004 0.00002 -1.08449 D8 1.07391 0.00000 0.00001 0.00004 0.00005 1.07396 D9 3.13596 0.00000 -0.00001 0.00004 0.00004 3.13600 D10 2.91763 -0.00000 -0.00015 0.00011 -0.00004 2.91759 D11 -1.30373 -0.00000 -0.00017 0.00012 -0.00005 -1.30378 D12 0.75948 -0.00000 -0.00018 0.00013 -0.00006 0.75942 D13 -0.77619 0.00001 0.00017 0.00016 0.00033 -0.77586 D14 1.28563 0.00001 0.00015 0.00017 0.00032 1.28596 D15 -2.93434 0.00000 0.00014 0.00017 0.00031 -2.93403 D16 1.07171 0.00000 0.00001 0.00013 0.00014 1.07185 D17 3.13354 0.00000 -0.00001 0.00014 0.00013 3.13367 D18 -1.08644 -0.00000 -0.00002 0.00014 0.00012 -1.08632 D19 -2.92855 0.00000 0.00014 0.00006 0.00020 -2.92836 D20 -0.76941 0.00001 0.00017 0.00006 0.00023 -0.76918 D21 1.29250 0.00000 0.00016 0.00006 0.00022 1.29271 D22 0.76514 -0.00001 -0.00018 0.00001 -0.00017 0.76497 D23 2.92428 -0.00000 -0.00015 0.00001 -0.00014 2.92414 D24 -1.29700 -0.00000 -0.00017 0.00002 -0.00015 -1.29715 D25 -1.08163 -0.00000 -0.00002 0.00004 0.00001 -1.08162 D26 1.07751 0.00000 0.00001 0.00004 0.00004 1.07755 D27 3.13942 0.00000 -0.00001 0.00004 0.00004 3.13945 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000314 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-8.359546D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4959 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4959 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4959 -DE/DX = 0.0 ! ! R4 R(1,14) 2.476 -DE/DX = -0.0304 ! ! R5 R(2,3) 1.0914 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0914 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1031 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0914 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1032 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0914 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0914 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1032 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.401 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.3783 -DE/DX = 0.0 ! ! A3 A(2,1,14) 99.3791 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.3541 -DE/DX = 0.0 ! ! A5 A(6,1,14) 99.3784 -DE/DX = 0.0 ! ! A6 A(10,1,14) 99.4891 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9271 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.9119 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.1769 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.7413 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.9582 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9343 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.8974 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.1695 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.9328 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9342 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7345 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9827 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.9447 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.9345 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.1385 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.7497 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.9427 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.9365 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -167.9007 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -44.2323 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 73.9146 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 43.7472 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 167.4157 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -74.4374 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.1379 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.5306 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.6775 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 167.1677 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -74.6983 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 43.5148 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -44.4726 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 73.6614 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -168.1255 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.4045 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.5385 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.2484 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -167.7937 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -44.084 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 74.0545 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 43.8393 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 167.549 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -74.3125 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.973 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.7368 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8752 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106163 -0.190295 0.065141 2 6 0 -0.014150 -0.025531 1.549094 3 1 0 1.021257 -0.006319 1.893600 4 1 0 -0.533572 0.870831 1.892340 5 1 0 -0.508187 -0.900060 2.005237 6 6 0 -1.439128 0.043636 -0.572265 7 1 0 -1.362894 0.122074 -1.658147 8 1 0 -2.069922 -0.830650 -0.338295 9 1 0 -1.932039 0.931432 -0.172349 10 6 0 0.792132 -1.202861 -0.571669 11 1 0 0.811490 -1.104761 -1.658489 12 1 0 1.808889 -1.150444 -0.178453 13 1 0 0.384371 -2.198421 -0.327534 14 17 0 1.061756 1.905662 -0.651063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495904 0.000000 3 H 2.155965 1.091386 0.000000 4 H 2.155765 1.091367 1.785185 0.000000 5 H 2.104605 1.103150 1.774947 1.774668 0.000000 6 C 1.495930 2.556464 3.483745 2.752918 2.898402 7 H 2.155614 3.482426 4.279669 3.722145 3.898162 8 H 2.104558 2.904591 3.900803 3.198615 2.817087 9 H 2.156038 2.749080 3.724175 2.494458 3.181761 10 C 1.495911 2.556136 2.749866 3.482676 2.902235 11 H 2.156208 3.483534 3.723965 4.280250 3.899531 12 H 2.156072 2.751967 2.494553 3.723018 3.193750 13 H 2.104135 2.898620 3.185023 3.897533 2.815000 14 Cl 2.504000 3.118937 3.183178 3.175664 4.170458 6 7 8 9 10 6 C 0.000000 7 H 1.091377 0.000000 8 H 1.103185 1.774705 0.000000 9 H 1.091365 1.785100 1.775242 0.000000 10 C 2.555831 2.753185 2.895575 3.483644 0.000000 11 H 2.750268 2.496611 3.181286 3.725808 1.091410 12 H 3.482891 3.724111 3.895253 4.281214 1.091404 13 H 2.900320 3.195022 2.809709 3.896899 1.103182 14 Cl 3.118937 3.174008 4.170447 3.184509 3.121204 11 12 13 14 11 H 0.000000 12 H 1.785329 0.000000 13 H 1.774814 1.774749 0.000000 14 Cl 3.184366 3.181407 4.172171 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4200460 2.2775812 2.2772429 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 222.7925889236 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.106163 -0.190295 0.065141 2 C 2 1.9255 1.100 -0.014150 -0.025531 1.549094 3 H 3 1.4430 1.100 1.021257 -0.006319 1.893600 4 H 4 1.4430 1.100 -0.533572 0.870831 1.892340 5 H 5 1.4430 1.100 -0.508187 -0.900060 2.005237 6 C 6 1.9255 1.100 -1.439128 0.043636 -0.572265 7 H 7 1.4430 1.100 -1.362894 0.122074 -1.658147 8 H 8 1.4430 1.100 -2.069922 -0.830650 -0.338295 9 H 9 1.4430 1.100 -1.932039 0.931432 -0.172349 10 C 10 1.9255 1.100 0.792132 -1.202861 -0.571669 11 H 11 1.4430 1.100 0.811490 -1.104761 -1.658489 12 H 12 1.4430 1.100 1.808889 -1.150444 -0.178453 13 H 13 1.4430 1.100 0.384371 -2.198421 -0.327534 14 Cl 14 1.9735 1.100 1.061756 1.905662 -0.651063 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.77D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006563 0.011785 -0.004023 Rot= 1.000000 -0.000002 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4071675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 832 111. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1150 961. Error on total polarization charges = 0.00590 SCF Done: E(RB3LYP) = -618.030312522 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013095475 0.023505307 -0.008031825 2 6 0.000400554 0.000725634 -0.000493569 3 1 -0.000005488 -0.000027684 0.000026464 4 1 -0.000032045 -0.000008863 0.000021693 5 1 -0.000035624 -0.000055188 -0.000127408 6 6 0.000627367 0.000712040 -0.000158867 7 1 -0.000002657 -0.000014030 -0.000020828 8 1 0.000107387 -0.000064988 0.000059634 9 1 -0.000029619 -0.000008146 0.000006798 10 6 0.000279416 0.000915414 -0.000156214 11 1 0.000002430 -0.000015637 -0.000011093 12 1 0.000013619 -0.000022085 0.000014106 13 1 -0.000094747 0.000059890 0.000069078 14 17 -0.014326068 -0.025701664 0.008802029 ------------------------------------------------------------------- Cartesian Forces: Max 0.025701664 RMS 0.006426598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030712980 RMS 0.003842369 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 23 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.02319 0.04838 Eigenvalues --- 0.05344 0.05347 0.05977 0.05978 0.05981 Eigenvalues --- 0.08052 0.08059 0.15749 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17235 0.21951 0.21958 0.29339 0.29766 Eigenvalues --- 0.29770 0.34018 0.34018 0.34195 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36179 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.30692490D-05 EMin= 4.17265038D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00348422 RMS(Int)= 0.00001446 Iteration 2 RMS(Cart)= 0.00001955 RMS(Int)= 0.00001007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001007 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82685 -0.00048 0.00000 -0.00195 -0.00195 2.82490 R2 2.82690 -0.00048 0.00000 -0.00193 -0.00193 2.82497 R3 2.82686 -0.00048 0.00000 -0.00195 -0.00195 2.82492 R4 4.73187 -0.03071 0.00000 0.00000 0.00000 4.73187 R5 2.06242 0.00001 0.00000 -0.00011 -0.00011 2.06231 R6 2.06238 0.00001 0.00000 -0.00011 -0.00011 2.06228 R7 2.08465 -0.00000 0.00000 0.00038 0.00038 2.08504 R8 2.06240 0.00001 0.00000 -0.00010 -0.00010 2.06230 R9 2.08472 0.00000 0.00000 0.00042 0.00042 2.08514 R10 2.06238 0.00001 0.00000 -0.00011 -0.00011 2.06227 R11 2.06247 0.00001 0.00000 -0.00011 -0.00011 2.06236 R12 2.06245 0.00001 0.00000 -0.00011 -0.00011 2.06234 R13 2.08471 0.00000 0.00000 0.00038 0.00038 2.08509 A1 2.04910 0.00007 0.00000 0.00278 0.00273 2.05183 A2 2.04870 0.00007 0.00000 0.00274 0.00269 2.05139 A3 1.73438 -0.00013 0.00000 -0.00511 -0.00510 1.72928 A4 2.04828 0.00005 0.00000 0.00270 0.00266 2.05094 A5 1.73437 -0.00012 0.00000 -0.00498 -0.00497 1.72940 A6 1.73629 -0.00012 0.00000 -0.00498 -0.00497 1.73132 A7 1.95350 0.00005 0.00000 0.00032 0.00032 1.95382 A8 1.95324 0.00005 0.00000 0.00029 0.00029 1.95353 A9 1.87059 -0.00022 0.00000 -0.00082 -0.00082 1.86977 A10 1.91536 -0.00001 0.00000 0.00074 0.00074 1.91611 A11 1.88421 0.00006 0.00000 -0.00033 -0.00033 1.88387 A12 1.88380 0.00006 0.00000 -0.00030 -0.00030 1.88350 A13 1.95298 0.00004 0.00000 0.00025 0.00025 1.95322 A14 1.87046 -0.00023 0.00000 -0.00083 -0.00083 1.86964 A15 1.95359 0.00006 0.00000 0.00033 0.00033 1.95393 A16 1.88380 0.00007 0.00000 -0.00029 -0.00029 1.88351 A17 1.91524 -0.00001 0.00000 0.00072 0.00072 1.91596 A18 1.88464 0.00006 0.00000 -0.00027 -0.00027 1.88437 A19 1.95381 0.00005 0.00000 0.00033 0.00033 1.95414 A20 1.95363 0.00006 0.00000 0.00033 0.00033 1.95395 A21 1.86993 -0.00022 0.00000 -0.00082 -0.00082 1.86911 A22 1.91551 -0.00001 0.00000 0.00073 0.00073 1.91624 A23 1.88393 0.00006 0.00000 -0.00032 -0.00032 1.88361 A24 1.88384 0.00006 0.00000 -0.00035 -0.00035 1.88349 D1 -2.93023 0.00015 0.00000 0.00683 0.00683 -2.92339 D2 -0.77177 0.00022 0.00000 0.00827 0.00827 -0.76350 D3 1.29027 0.00019 0.00000 0.00756 0.00757 1.29784 D4 0.76336 -0.00022 0.00000 -0.00906 -0.00906 0.75430 D5 2.92181 -0.00015 0.00000 -0.00762 -0.00762 2.91419 D6 -1.29933 -0.00019 0.00000 -0.00833 -0.00833 -1.30766 D7 -1.08449 -0.00004 0.00000 -0.00111 -0.00111 -1.08560 D8 1.07396 0.00003 0.00000 0.00033 0.00033 1.07429 D9 3.13600 -0.00000 0.00000 -0.00037 -0.00037 3.13562 D10 2.91759 -0.00016 0.00000 -0.00762 -0.00762 2.90996 D11 -1.30378 -0.00019 0.00000 -0.00834 -0.00835 -1.31213 D12 0.75942 -0.00023 0.00000 -0.00900 -0.00901 0.75041 D13 -0.77586 0.00022 0.00000 0.00828 0.00828 -0.76758 D14 1.28596 0.00019 0.00000 0.00755 0.00756 1.29351 D15 -2.93403 0.00015 0.00000 0.00689 0.00690 -2.92713 D16 1.07185 0.00003 0.00000 0.00040 0.00040 1.07224 D17 3.13367 0.00000 0.00000 -0.00033 -0.00033 3.13334 D18 -1.08632 -0.00003 0.00000 -0.00099 -0.00099 -1.08731 D19 -2.92836 0.00016 0.00000 0.00714 0.00714 -2.92121 D20 -0.76918 0.00022 0.00000 0.00859 0.00859 -0.76059 D21 1.29271 0.00019 0.00000 0.00785 0.00785 1.30056 D22 0.76497 -0.00022 0.00000 -0.00877 -0.00877 0.75620 D23 2.92414 -0.00016 0.00000 -0.00732 -0.00732 2.91682 D24 -1.29715 -0.00019 0.00000 -0.00806 -0.00806 -1.30521 D25 -1.08162 -0.00004 0.00000 -0.00089 -0.00089 -1.08251 D26 1.07755 0.00003 0.00000 0.00056 0.00056 1.07812 D27 3.13945 -0.00000 0.00000 -0.00018 -0.00018 3.13927 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.011490 0.001800 NO RMS Displacement 0.003483 0.001200 NO Predicted change in Energy=-1.655505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109580 -0.196375 0.067233 2 6 0 -0.013953 -0.025191 1.549188 3 1 0 1.022119 -0.005531 1.891475 4 1 0 -0.532705 0.872383 1.890092 5 1 0 -0.507464 -0.897998 2.009669 6 6 0 -1.439183 0.043880 -0.572444 7 1 0 -1.360433 0.123378 -1.658015 8 1 0 -2.073429 -0.828890 -0.341113 9 1 0 -1.930072 0.932392 -0.171783 10 6 0 0.792372 -1.202727 -0.571837 11 1 0 0.811028 -1.102345 -1.658403 12 1 0 1.808753 -1.147856 -0.178146 13 1 0 0.388064 -2.200451 -0.329900 14 17 0 1.058323 1.899626 -0.648868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494871 0.000000 3 H 2.155231 1.091326 0.000000 4 H 2.155016 1.091311 1.785557 0.000000 5 H 2.103247 1.103353 1.774850 1.774595 0.000000 6 C 1.494909 2.556828 3.483008 2.751763 2.902161 7 H 2.154845 3.481556 4.276920 3.719570 3.901624 8 H 2.103218 2.908713 3.904457 3.201005 2.825455 9 H 2.155327 2.747766 3.721849 2.491497 3.183217 10 C 1.494881 2.556462 2.748448 3.481810 2.906305 11 H 2.155485 3.482742 3.721450 4.277497 3.903195 12 H 2.155348 2.750694 2.491391 3.720403 3.195907 13 H 2.102780 2.902473 3.186566 3.901088 2.823462 14 Cl 2.504000 3.112257 3.175574 3.167477 4.164878 6 7 8 9 10 6 C 0.000000 7 H 1.091323 0.000000 8 H 1.103408 1.774657 0.000000 9 H 1.091309 1.785463 1.775201 0.000000 10 C 2.556143 2.751891 2.899276 3.482883 0.000000 11 H 2.748925 2.493519 3.182785 3.723416 1.091352 12 H 3.482067 3.721530 3.898670 4.278584 1.091344 13 H 2.904252 3.197078 2.817845 3.900444 1.103382 14 Cl 3.112422 3.166041 4.165019 3.177052 3.114684 11 12 13 14 11 H 0.000000 12 H 1.785689 0.000000 13 H 1.774726 1.774639 0.000000 14 Cl 3.176814 3.173620 4.166727 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4188785 2.2852430 2.2848769 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 222.9749507326 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.109580 -0.196375 0.067233 2 C 2 1.9255 1.100 -0.013953 -0.025191 1.549188 3 H 3 1.4430 1.100 1.022119 -0.005531 1.891475 4 H 4 1.4430 1.100 -0.532705 0.872383 1.890092 5 H 5 1.4430 1.100 -0.507464 -0.897998 2.009669 6 C 6 1.9255 1.100 -1.439183 0.043880 -0.572444 7 H 7 1.4430 1.100 -1.360433 0.123378 -1.658015 8 H 8 1.4430 1.100 -2.073429 -0.828890 -0.341113 9 H 9 1.4430 1.100 -1.930072 0.932392 -0.171783 10 C 10 1.9255 1.100 0.792372 -1.202727 -0.571837 11 H 11 1.4430 1.100 0.811028 -1.102345 -1.658403 12 H 12 1.4430 1.100 1.808753 -1.147856 -0.178146 13 H 13 1.4430 1.100 0.388064 -2.200451 -0.329900 14 Cl 14 1.9735 1.100 1.058323 1.899626 -0.648868 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.77D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.002640 -0.004674 0.001657 Rot= 1.000000 -0.000010 0.000003 -0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4036800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 830 115. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1080 762. Error on total polarization charges = 0.00590 SCF Done: E(RB3LYP) = -618.030329353 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014014826 0.025158687 -0.008593743 2 6 -0.000000356 0.000010479 0.000001902 3 1 -0.000007711 -0.000002905 0.000006493 4 1 -0.000012797 -0.000007594 0.000003200 5 1 -0.000004443 -0.000007198 -0.000005500 6 6 0.000004217 0.000007979 -0.000009103 7 1 0.000006599 0.000000803 -0.000005468 8 1 0.000006411 -0.000003435 -0.000009004 9 1 -0.000003539 -0.000004235 -0.000003078 10 6 0.000016896 0.000014758 -0.000006760 11 1 0.000009536 0.000007695 0.000000803 12 1 0.000005692 0.000007620 0.000006007 13 1 0.000008135 0.000007751 -0.000006316 14 17 -0.014043465 -0.025190404 0.008620568 ------------------------------------------------------------------- Cartesian Forces: Max 0.025190404 RMS 0.006563461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030101318 RMS 0.003762666 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 23 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.68D-05 DEPred=-1.66D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 5.0454D-01 1.0666D-01 Trust test= 1.02D+00 RLast= 3.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.02269 0.04831 Eigenvalues --- 0.05338 0.05342 0.05983 0.05983 0.05986 Eigenvalues --- 0.08084 0.08090 0.15745 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17230 0.22093 0.22100 0.29369 0.29766 Eigenvalues --- 0.29769 0.34018 0.34018 0.34196 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36181 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17291353D-03 Quartic linear search produced a step of 0.01936. Iteration 1 RMS(Cart)= 0.00010125 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82490 0.00000 -0.00004 0.00004 0.00000 2.82490 R2 2.82497 -0.00000 -0.00004 0.00003 -0.00001 2.82496 R3 2.82492 0.00000 -0.00004 0.00004 0.00000 2.82492 R4 4.73187 -0.03010 0.00000 0.00000 0.00000 4.73187 R5 2.06231 0.00000 -0.00000 0.00000 -0.00000 2.06231 R6 2.06228 0.00000 -0.00000 0.00000 -0.00000 2.06228 R7 2.08504 -0.00000 0.00001 -0.00000 0.00000 2.08504 R8 2.06230 0.00000 -0.00000 0.00000 0.00000 2.06230 R9 2.08514 -0.00000 0.00001 -0.00001 0.00000 2.08514 R10 2.06227 0.00000 -0.00000 0.00000 0.00000 2.06228 R11 2.06236 0.00000 -0.00000 -0.00000 -0.00000 2.06235 R12 2.06234 0.00000 -0.00000 0.00000 0.00000 2.06234 R13 2.08509 -0.00000 0.00001 -0.00001 -0.00000 2.08509 A1 2.05183 0.00000 0.00005 0.00001 0.00006 2.05189 A2 2.05139 0.00000 0.00005 0.00001 0.00007 2.05146 A3 1.72928 -0.00000 -0.00010 -0.00001 -0.00010 1.72917 A4 2.05094 -0.00000 0.00005 -0.00000 0.00005 2.05099 A5 1.72940 -0.00000 -0.00010 -0.00000 -0.00010 1.72930 A6 1.73132 -0.00000 -0.00010 -0.00003 -0.00012 1.73119 A7 1.95382 0.00000 0.00001 -0.00000 0.00000 1.95382 A8 1.95353 0.00000 0.00001 0.00000 0.00001 1.95354 A9 1.86977 -0.00000 -0.00002 0.00001 -0.00000 1.86977 A10 1.91611 -0.00000 0.00001 0.00000 0.00001 1.91612 A11 1.88387 -0.00000 -0.00001 -0.00001 -0.00002 1.88386 A12 1.88350 0.00000 -0.00001 -0.00000 -0.00001 1.88349 A13 1.95322 -0.00000 0.00000 -0.00001 -0.00001 1.95322 A14 1.86964 -0.00000 -0.00002 0.00002 0.00000 1.86964 A15 1.95393 0.00000 0.00001 -0.00001 0.00000 1.95393 A16 1.88351 0.00000 -0.00001 0.00000 -0.00000 1.88351 A17 1.91596 0.00000 0.00001 -0.00000 0.00001 1.91597 A18 1.88437 0.00000 -0.00001 0.00000 -0.00000 1.88437 A19 1.95414 0.00000 0.00001 -0.00000 0.00000 1.95415 A20 1.95395 0.00000 0.00001 -0.00000 0.00001 1.95396 A21 1.86911 -0.00000 -0.00002 0.00002 -0.00000 1.86911 A22 1.91624 -0.00000 0.00001 0.00000 0.00001 1.91625 A23 1.88361 -0.00000 -0.00001 -0.00002 -0.00003 1.88359 A24 1.88349 0.00000 -0.00001 0.00001 -0.00000 1.88349 D1 -2.92339 0.00000 0.00013 0.00007 0.00020 -2.92319 D2 -0.76350 0.00000 0.00016 0.00007 0.00023 -0.76327 D3 1.29784 0.00000 0.00015 0.00008 0.00022 1.29806 D4 0.75430 -0.00000 -0.00018 0.00004 -0.00014 0.75416 D5 2.91419 -0.00000 -0.00015 0.00003 -0.00011 2.91407 D6 -1.30766 -0.00000 -0.00016 0.00004 -0.00012 -1.30778 D7 -1.08560 0.00000 -0.00002 0.00007 0.00005 -1.08556 D8 1.07429 0.00000 0.00001 0.00007 0.00007 1.07436 D9 3.13562 0.00000 -0.00001 0.00007 0.00006 3.13569 D10 2.90996 -0.00000 -0.00015 0.00009 -0.00006 2.90990 D11 -1.31213 -0.00000 -0.00016 0.00010 -0.00007 -1.31219 D12 0.75041 -0.00000 -0.00017 0.00010 -0.00007 0.75034 D13 -0.76758 0.00001 0.00016 0.00013 0.00029 -0.76729 D14 1.29351 0.00001 0.00015 0.00014 0.00028 1.29380 D15 -2.92713 0.00000 0.00013 0.00015 0.00028 -2.92685 D16 1.07224 0.00000 0.00001 0.00009 0.00010 1.07235 D17 3.13334 -0.00000 -0.00001 0.00010 0.00010 3.13343 D18 -1.08731 -0.00000 -0.00002 0.00011 0.00009 -1.08721 D19 -2.92121 0.00000 0.00014 0.00007 0.00020 -2.92101 D20 -0.76059 0.00000 0.00017 0.00006 0.00023 -0.76036 D21 1.30056 0.00000 0.00015 0.00008 0.00023 1.30080 D22 0.75620 -0.00000 -0.00017 0.00003 -0.00014 0.75605 D23 2.91682 -0.00000 -0.00014 0.00002 -0.00012 2.91670 D24 -1.30521 -0.00000 -0.00016 0.00004 -0.00012 -1.30533 D25 -1.08251 -0.00000 -0.00002 0.00005 0.00003 -1.08248 D26 1.07812 0.00000 0.00001 0.00005 0.00006 1.07817 D27 3.13927 0.00000 -0.00000 0.00006 0.00006 3.13933 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-7.312111D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4949 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4949 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4949 -DE/DX = 0.0 ! ! R4 R(1,14) 2.504 -DE/DX = -0.0301 ! ! R5 R(2,3) 1.0913 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0913 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1034 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1034 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0913 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0914 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0913 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1034 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.5613 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.536 -DE/DX = 0.0 ! ! A3 A(2,1,14) 99.0804 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.51 -DE/DX = 0.0 ! ! A5 A(6,1,14) 99.0872 -DE/DX = 0.0 ! ! A6 A(10,1,14) 99.1972 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9457 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.9291 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.1301 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.7848 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.9381 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9165 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.9115 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.1223 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.9518 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9172 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7766 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9666 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.964 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.9533 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.0921 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.7924 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.9232 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.916 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -167.498 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -43.7454 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 74.3605 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 43.2179 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 166.9705 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -74.9236 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.2004 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.5521 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.6581 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 166.7286 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -75.1794 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 42.9955 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -43.9793 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 74.1127 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -167.7124 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.435 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.5271 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.2981 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -167.3731 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -43.5785 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 74.5168 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 43.327 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 167.1215 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -74.7831 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.023 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.7715 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8669 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110589 -0.198180 0.067855 2 6 0 -0.014887 -0.026860 1.549791 3 1 0 1.021203 -0.007130 1.892021 4 1 0 -0.533675 0.870708 1.890655 5 1 0 -0.508322 -0.899657 2.010377 6 6 0 -1.440136 0.042209 -0.571880 7 1 0 -1.361329 0.121627 -1.657454 8 1 0 -2.074505 -0.830465 -0.340523 9 1 0 -1.930926 0.930806 -0.171285 10 6 0 0.791457 -1.204402 -0.571287 11 1 0 0.810129 -1.103928 -1.657842 12 1 0 1.807822 -1.149506 -0.177556 13 1 0 0.387209 -2.202178 -0.329472 14 17 0 1.070388 1.921250 -0.656253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494872 0.000000 3 H 2.155234 1.091326 0.000000 4 H 2.155022 1.091310 1.785566 0.000000 5 H 2.103248 1.103355 1.774840 1.774590 0.000000 6 C 1.494905 2.556872 3.483020 2.751756 2.902316 7 H 2.154836 3.481577 4.276893 3.719571 3.901747 8 H 2.103217 2.908796 3.904554 3.200984 2.825677 9 H 2.155324 2.747805 3.721830 2.491489 3.183401 10 C 1.494883 2.556515 2.748477 3.481841 2.906421 11 H 2.155489 3.482763 3.721430 4.277479 3.903316 12 H 2.155354 2.750696 2.491373 3.720399 3.195935 13 H 2.102779 2.902640 3.186725 3.901233 2.823726 14 Cl 2.532000 3.136811 3.196055 3.188008 4.190556 6 7 8 9 10 6 C 0.000000 7 H 1.091324 0.000000 8 H 1.103408 1.774656 0.000000 9 H 1.091309 1.785472 1.775198 0.000000 10 C 2.556178 2.751837 2.899452 3.482885 0.000000 11 H 2.748933 2.493435 3.182959 3.723355 1.091351 12 H 3.482083 3.721478 3.898822 4.278548 1.091345 13 H 2.904346 3.197030 2.818112 3.900559 1.103380 14 Cl 3.136979 3.186580 4.190700 3.197508 3.139223 11 12 13 14 11 H 0.000000 12 H 1.785697 0.000000 13 H 1.774707 1.774638 0.000000 14 Cl 3.197282 3.194135 4.192395 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4187343 2.2517648 2.2514054 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 222.1799063506 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.110589 -0.198180 0.067855 2 C 2 1.9255 1.100 -0.014887 -0.026860 1.549791 3 H 3 1.4430 1.100 1.021203 -0.007130 1.892021 4 H 4 1.4430 1.100 -0.533675 0.870708 1.890655 5 H 5 1.4430 1.100 -0.508322 -0.899657 2.010377 6 C 6 1.9255 1.100 -1.440136 0.042209 -0.571880 7 H 7 1.4430 1.100 -1.361329 0.121627 -1.657454 8 H 8 1.4430 1.100 -2.074505 -0.830465 -0.340523 9 H 9 1.4430 1.100 -1.930926 0.930806 -0.171285 10 C 10 1.9255 1.100 0.791457 -1.204402 -0.571287 11 H 11 1.4430 1.100 0.810129 -1.103928 -1.657842 12 H 12 1.4430 1.100 1.807822 -1.149506 -0.177556 13 H 13 1.4430 1.100 0.387209 -2.202178 -0.329472 14 Cl 14 1.9735 1.100 1.070388 1.921250 -0.656253 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.80D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006574 0.011788 -0.004025 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4057707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1148 1127. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1151 191. Error on total polarization charges = 0.00591 SCF Done: E(RB3LYP) = -618.028730886 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012958579 0.023260625 -0.007944991 2 6 0.000383196 0.000693022 -0.000481352 3 1 -0.000004733 -0.000027993 0.000026259 4 1 -0.000032621 -0.000006570 0.000020058 5 1 -0.000034074 -0.000055345 -0.000122228 6 6 0.000609660 0.000680308 -0.000148058 7 1 -0.000006021 -0.000014656 -0.000020967 8 1 0.000102624 -0.000062645 0.000054773 9 1 -0.000032684 -0.000009036 0.000009321 10 6 0.000262730 0.000887351 -0.000146196 11 1 0.000003371 -0.000010016 -0.000013292 12 1 0.000012932 -0.000022723 0.000014765 13 1 -0.000088504 0.000058173 0.000063150 14 17 -0.014134455 -0.025370495 0.008688756 ------------------------------------------------------------------- Cartesian Forces: Max 0.025370495 RMS 0.006350280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030314005 RMS 0.003792285 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 24 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.02269 0.04831 Eigenvalues --- 0.05338 0.05342 0.05983 0.05983 0.05986 Eigenvalues --- 0.08085 0.08091 0.15745 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17230 0.22096 0.22103 0.29369 0.29766 Eigenvalues --- 0.29769 0.34018 0.34018 0.34196 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36181 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.09101766D-05 EMin= 4.17291343D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00339919 RMS(Int)= 0.00001368 Iteration 2 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000952 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000952 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82490 -0.00046 0.00000 -0.00188 -0.00188 2.82302 R2 2.82496 -0.00046 0.00000 -0.00184 -0.00184 2.82312 R3 2.82492 -0.00046 0.00000 -0.00188 -0.00188 2.82304 R4 4.78479 -0.03031 0.00000 0.00000 0.00000 4.78479 R5 2.06231 0.00001 0.00000 -0.00011 -0.00011 2.06220 R6 2.06228 0.00002 0.00000 -0.00009 -0.00009 2.06218 R7 2.08504 -0.00000 0.00000 0.00037 0.00037 2.08541 R8 2.06230 0.00001 0.00000 -0.00009 -0.00009 2.06221 R9 2.08514 0.00000 0.00000 0.00041 0.00041 2.08554 R10 2.06228 0.00001 0.00000 -0.00010 -0.00010 2.06218 R11 2.06235 0.00001 0.00000 -0.00010 -0.00010 2.06225 R12 2.06234 0.00001 0.00000 -0.00011 -0.00011 2.06224 R13 2.08509 0.00000 0.00000 0.00036 0.00036 2.08544 A1 2.05189 0.00006 0.00000 0.00261 0.00257 2.05446 A2 2.05146 0.00007 0.00000 0.00261 0.00257 2.05403 A3 1.72917 -0.00012 0.00000 -0.00499 -0.00498 1.72419 A4 2.05099 0.00005 0.00000 0.00254 0.00250 2.05348 A5 1.72930 -0.00010 0.00000 -0.00476 -0.00475 1.72455 A6 1.73119 -0.00012 0.00000 -0.00493 -0.00492 1.72627 A7 1.95382 0.00005 0.00000 0.00030 0.00030 1.95413 A8 1.95354 0.00005 0.00000 0.00026 0.00026 1.95380 A9 1.86977 -0.00021 0.00000 -0.00076 -0.00076 1.86901 A10 1.91612 -0.00001 0.00000 0.00072 0.00072 1.91684 A11 1.88386 0.00006 0.00000 -0.00033 -0.00033 1.88353 A12 1.88349 0.00006 0.00000 -0.00028 -0.00028 1.88321 A13 1.95322 0.00005 0.00000 0.00026 0.00026 1.95348 A14 1.86964 -0.00022 0.00000 -0.00079 -0.00079 1.86885 A15 1.95393 0.00006 0.00000 0.00034 0.00034 1.95426 A16 1.88351 0.00006 0.00000 -0.00031 -0.00031 1.88320 A17 1.91597 -0.00001 0.00000 0.00071 0.00071 1.91669 A18 1.88437 0.00006 0.00000 -0.00029 -0.00029 1.88408 A19 1.95415 0.00004 0.00000 0.00029 0.00029 1.95444 A20 1.95396 0.00006 0.00000 0.00032 0.00032 1.95428 A21 1.86911 -0.00021 0.00000 -0.00075 -0.00075 1.86836 A22 1.91625 -0.00001 0.00000 0.00070 0.00070 1.91696 A23 1.88359 0.00006 0.00000 -0.00032 -0.00032 1.88327 A24 1.88349 0.00005 0.00000 -0.00035 -0.00035 1.88314 D1 -2.92319 0.00014 0.00000 0.00669 0.00670 -2.91649 D2 -0.76327 0.00021 0.00000 0.00807 0.00807 -0.75520 D3 1.29806 0.00018 0.00000 0.00740 0.00740 1.30546 D4 0.75416 -0.00021 0.00000 -0.00886 -0.00886 0.74529 D5 2.91407 -0.00015 0.00000 -0.00748 -0.00749 2.90658 D6 -1.30778 -0.00018 0.00000 -0.00815 -0.00816 -1.31594 D7 -1.08556 -0.00003 0.00000 -0.00098 -0.00098 -1.08654 D8 1.07436 0.00003 0.00000 0.00039 0.00039 1.07475 D9 3.13569 0.00000 0.00000 -0.00028 -0.00028 3.13541 D10 2.90990 -0.00015 0.00000 -0.00742 -0.00743 2.90248 D11 -1.31219 -0.00019 0.00000 -0.00815 -0.00815 -1.32035 D12 0.75034 -0.00022 0.00000 -0.00881 -0.00881 0.74153 D13 -0.76729 0.00022 0.00000 0.00814 0.00815 -0.75915 D14 1.29380 0.00018 0.00000 0.00742 0.00742 1.30122 D15 -2.92685 0.00015 0.00000 0.00676 0.00676 -2.92009 D16 1.07235 0.00003 0.00000 0.00039 0.00039 1.07273 D17 3.13343 -0.00000 0.00000 -0.00034 -0.00034 3.13310 D18 -1.08721 -0.00003 0.00000 -0.00100 -0.00100 -1.08821 D19 -2.92101 0.00015 0.00000 0.00733 0.00734 -2.91367 D20 -0.76036 0.00022 0.00000 0.00872 0.00873 -0.75163 D21 1.30080 0.00018 0.00000 0.00802 0.00802 1.30882 D22 0.75605 -0.00021 0.00000 -0.00823 -0.00823 0.74782 D23 2.91670 -0.00015 0.00000 -0.00684 -0.00685 2.90986 D24 -1.30533 -0.00018 0.00000 -0.00755 -0.00755 -1.31288 D25 -1.08248 -0.00004 0.00000 -0.00058 -0.00058 -1.08305 D26 1.07817 0.00003 0.00000 0.00081 0.00081 1.07899 D27 3.13933 -0.00000 0.00000 0.00011 0.00011 3.13944 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.011268 0.001800 NO RMS Displacement 0.003398 0.001200 NO Predicted change in Energy=-1.547311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113919 -0.204096 0.069899 2 6 0 -0.014693 -0.026497 1.549860 3 1 0 1.022046 -0.006297 1.889912 4 1 0 -0.532847 0.872259 1.888391 5 1 0 -0.507573 -0.897587 2.014726 6 6 0 -1.440202 0.042387 -0.572008 7 1 0 -1.358999 0.122775 -1.657285 8 1 0 -2.077905 -0.828794 -0.343186 9 1 0 -1.929053 0.931667 -0.170698 10 6 0 0.791672 -1.204238 -0.571450 11 1 0 0.809863 -1.101309 -1.657730 12 1 0 1.807598 -1.147141 -0.177054 13 1 0 0.390668 -2.204121 -0.332087 14 17 0 1.067184 1.915287 -0.654143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493878 0.000000 3 H 2.154527 1.091270 0.000000 4 H 2.154287 1.091260 1.785932 0.000000 5 H 2.101963 1.103553 1.774742 1.774529 0.000000 6 C 1.493929 2.557175 3.482253 2.750554 2.905950 7 H 2.154120 3.480692 4.274183 3.716998 3.905090 8 H 2.101935 2.912756 3.908059 3.203236 2.833800 9 H 2.154658 2.746483 3.719526 2.488527 3.184784 10 C 1.493890 2.556805 2.747078 3.480949 2.910391 11 H 2.154778 3.481917 3.718849 4.274671 3.906926 12 H 2.154657 2.749330 2.488166 3.717757 3.197842 13 H 2.101500 2.906559 3.188471 3.904807 2.832208 14 Cl 2.532000 3.130273 3.188532 3.180013 4.185090 6 7 8 9 10 6 C 0.000000 7 H 1.091275 0.000000 8 H 1.103623 1.774589 0.000000 9 H 1.091258 1.785835 1.775143 0.000000 10 C 2.556430 2.750525 2.903022 3.482102 0.000000 11 H 2.747658 2.490451 3.184572 3.721010 1.091298 12 H 3.481260 3.719020 3.902061 4.275984 1.091290 13 H 2.907997 3.198739 2.825863 3.903885 1.103569 14 Cl 3.130732 3.178955 4.185482 3.190401 3.132759 11 12 13 14 11 H 0.000000 12 H 1.786050 0.000000 13 H 1.774612 1.774522 0.000000 14 Cl 3.189553 3.186580 4.186993 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4177185 2.2591152 2.2587286 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 222.3566039998 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.113919 -0.204096 0.069899 2 C 2 1.9255 1.100 -0.014693 -0.026497 1.549860 3 H 3 1.4430 1.100 1.022046 -0.006297 1.889912 4 H 4 1.4430 1.100 -0.532847 0.872259 1.888391 5 H 5 1.4430 1.100 -0.507573 -0.897587 2.014726 6 C 6 1.9255 1.100 -1.440202 0.042387 -0.572008 7 H 7 1.4430 1.100 -1.358999 0.122775 -1.657285 8 H 8 1.4430 1.100 -2.077905 -0.828794 -0.343186 9 H 9 1.4430 1.100 -1.929053 0.931667 -0.170698 10 C 10 1.9255 1.100 0.791672 -1.204238 -0.571450 11 H 11 1.4430 1.100 0.809863 -1.101309 -1.657730 12 H 12 1.4430 1.100 1.807598 -1.147141 -0.177054 13 H 13 1.4430 1.100 0.390668 -2.204121 -0.332087 14 Cl 14 1.9735 1.100 1.067184 1.915287 -0.654143 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.80D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.002519 -0.004584 0.001612 Rot= 1.000000 -0.000003 0.000005 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4043763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 733 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1146 957. Error on total polarization charges = 0.00590 SCF Done: E(RB3LYP) = -618.028746585 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013850924 0.024863200 -0.008492294 2 6 -0.000001357 0.000008524 0.000002033 3 1 -0.000008008 -0.000004265 0.000006701 4 1 -0.000013282 -0.000009543 0.000004547 5 1 -0.000005263 -0.000010344 -0.000006063 6 6 0.000004555 0.000005850 -0.000007174 7 1 0.000006760 0.000002750 -0.000005618 8 1 0.000006387 -0.000003932 -0.000009670 9 1 -0.000004142 -0.000004763 -0.000001846 10 6 0.000017677 0.000015518 -0.000006871 11 1 0.000010058 0.000010324 -0.000000046 12 1 0.000005284 0.000008069 0.000004557 13 1 0.000007251 0.000007166 -0.000008256 14 17 -0.013876844 -0.024888555 0.008519999 ------------------------------------------------------------------- Cartesian Forces: Max 0.024888555 RMS 0.006485782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029742176 RMS 0.003717773 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 24 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.57D-05 DEPred=-1.55D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 5.0454D-01 1.0427D-01 Trust test= 1.01D+00 RLast= 3.48D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.02227 0.04824 Eigenvalues --- 0.05333 0.05337 0.05988 0.05989 0.05991 Eigenvalues --- 0.08115 0.08120 0.15740 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17219 0.22234 0.22240 0.29394 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34196 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36182 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17299928D-03 Quartic linear search produced a step of 0.01696. Iteration 1 RMS(Cart)= 0.00009073 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82302 0.00000 -0.00003 0.00003 0.00000 2.82302 R2 2.82312 -0.00000 -0.00003 0.00002 -0.00001 2.82311 R3 2.82304 0.00000 -0.00003 0.00004 0.00000 2.82305 R4 4.78479 -0.02974 0.00000 0.00000 0.00000 4.78479 R5 2.06220 0.00000 -0.00000 0.00000 -0.00000 2.06220 R6 2.06218 0.00000 -0.00000 0.00000 0.00000 2.06218 R7 2.08541 -0.00000 0.00001 -0.00000 0.00001 2.08542 R8 2.06221 0.00000 -0.00000 0.00001 0.00000 2.06221 R9 2.08554 -0.00000 0.00001 -0.00001 0.00000 2.08555 R10 2.06218 0.00000 -0.00000 0.00000 0.00000 2.06218 R11 2.06225 0.00000 -0.00000 -0.00000 -0.00000 2.06225 R12 2.06224 0.00000 -0.00000 0.00000 -0.00000 2.06224 R13 2.08544 -0.00000 0.00001 -0.00001 -0.00000 2.08544 A1 2.05446 -0.00000 0.00004 0.00000 0.00005 2.05451 A2 2.05403 0.00001 0.00004 0.00002 0.00006 2.05409 A3 1.72419 -0.00000 -0.00008 -0.00001 -0.00009 1.72410 A4 2.05348 -0.00000 0.00004 -0.00001 0.00003 2.05352 A5 1.72455 0.00000 -0.00008 0.00001 -0.00007 1.72449 A6 1.72627 -0.00000 -0.00008 -0.00003 -0.00012 1.72616 A7 1.95413 0.00000 0.00001 -0.00000 0.00000 1.95413 A8 1.95380 0.00000 0.00000 0.00000 0.00001 1.95380 A9 1.86901 -0.00000 -0.00001 0.00001 -0.00001 1.86900 A10 1.91684 -0.00000 0.00001 0.00000 0.00001 1.91686 A11 1.88353 0.00000 -0.00001 -0.00001 -0.00001 1.88352 A12 1.88321 0.00000 -0.00000 -0.00000 -0.00001 1.88320 A13 1.95348 -0.00000 0.00000 -0.00001 -0.00001 1.95347 A14 1.86885 -0.00000 -0.00001 0.00001 -0.00000 1.86884 A15 1.95426 0.00000 0.00001 -0.00000 0.00000 1.95427 A16 1.88320 0.00000 -0.00001 0.00000 -0.00000 1.88320 A17 1.91669 0.00000 0.00001 0.00000 0.00001 1.91670 A18 1.88408 0.00000 -0.00000 -0.00000 -0.00001 1.88407 A19 1.95444 0.00000 0.00000 -0.00000 0.00000 1.95444 A20 1.95428 0.00000 0.00001 0.00001 0.00001 1.95429 A21 1.86836 -0.00000 -0.00001 0.00000 -0.00001 1.86836 A22 1.91696 -0.00000 0.00001 0.00000 0.00001 1.91697 A23 1.88327 -0.00000 -0.00001 -0.00002 -0.00002 1.88325 A24 1.88314 0.00000 -0.00001 0.00001 0.00001 1.88315 D1 -2.91649 0.00000 0.00011 0.00008 0.00019 -2.91630 D2 -0.75520 0.00000 0.00014 0.00008 0.00022 -0.75498 D3 1.30546 0.00000 0.00013 0.00008 0.00021 1.30567 D4 0.74529 -0.00000 -0.00015 0.00005 -0.00010 0.74520 D5 2.90658 -0.00000 -0.00013 0.00006 -0.00007 2.90651 D6 -1.31594 -0.00000 -0.00014 0.00006 -0.00008 -1.31602 D7 -1.08654 0.00000 -0.00002 0.00009 0.00007 -1.08646 D8 1.07475 0.00000 0.00001 0.00009 0.00010 1.07485 D9 3.13541 0.00000 -0.00000 0.00010 0.00009 3.13550 D10 2.90248 -0.00000 -0.00013 0.00006 -0.00007 2.90241 D11 -1.32035 -0.00000 -0.00014 0.00006 -0.00008 -1.32042 D12 0.74153 -0.00000 -0.00015 0.00007 -0.00008 0.74145 D13 -0.75915 0.00001 0.00014 0.00009 0.00023 -0.75892 D14 1.30122 0.00000 0.00013 0.00010 0.00022 1.30144 D15 -2.92009 0.00000 0.00011 0.00010 0.00021 -2.91988 D16 1.07273 -0.00000 0.00001 0.00006 0.00006 1.07280 D17 3.13310 -0.00000 -0.00001 0.00006 0.00006 3.13315 D18 -1.08821 -0.00000 -0.00002 0.00007 0.00005 -1.08816 D19 -2.91367 0.00000 0.00012 0.00010 0.00022 -2.91345 D20 -0.75163 0.00000 0.00015 0.00010 0.00025 -0.75139 D21 1.30882 0.00000 0.00014 0.00012 0.00026 1.30907 D22 0.74782 -0.00000 -0.00014 0.00007 -0.00007 0.74775 D23 2.90986 -0.00000 -0.00012 0.00007 -0.00005 2.90981 D24 -1.31288 -0.00000 -0.00013 0.00009 -0.00004 -1.31291 D25 -1.08305 -0.00000 -0.00001 0.00007 0.00006 -1.08299 D26 1.07899 0.00000 0.00001 0.00008 0.00009 1.07908 D27 3.13944 0.00000 0.00000 0.00010 0.00010 3.13953 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000312 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-5.468234D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4939 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4939 -DE/DX = 0.0 ! ! R4 R(1,14) 2.532 -DE/DX = -0.0297 ! ! R5 R(2,3) 1.0913 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0913 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1036 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1036 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0913 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0913 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0913 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.687 -DE/DX = 0.0 ! ! A3 A(2,1,14) 98.7891 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.656 -DE/DX = 0.0 ! ! A5 A(6,1,14) 98.8096 -DE/DX = 0.0 ! ! A6 A(10,1,14) 98.9081 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9633 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.9442 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.0864 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.827 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.9182 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8999 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.926 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.077 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.971 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.8992 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.818 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9496 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.9811 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.9718 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.0494 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.8335 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.9035 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.8962 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -167.1026 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -43.2698 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 74.7974 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 42.7022 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 166.535 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -75.3978 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.254 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.5788 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.646 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 166.2996 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -75.6502 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 42.4866 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -43.4959 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 74.5543 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -167.3089 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.463 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.5132 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.35 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -166.941 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -43.0653 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 74.9897 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 42.847 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 166.7226 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -75.2223 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.0543 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.8213 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114916 -0.205877 0.070516 2 6 0 -0.015625 -0.028152 1.550458 3 1 0 1.021128 -0.007868 1.890460 4 1 0 -0.533831 0.870587 1.888955 5 1 0 -0.508422 -0.899245 2.015415 6 6 0 -1.441150 0.040708 -0.571438 7 1 0 -1.359903 0.121038 -1.656718 8 1 0 -2.078941 -0.830407 -0.342598 9 1 0 -1.929936 0.930044 -0.170173 10 6 0 0.790751 -1.205912 -0.570898 11 1 0 0.808983 -1.102871 -1.657166 12 1 0 1.806655 -1.148835 -0.176445 13 1 0 0.389758 -2.205833 -0.331681 14 17 0 1.079291 1.936916 -0.661540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493879 0.000000 3 H 2.154530 1.091270 0.000000 4 H 2.154295 1.091260 1.785940 0.000000 5 H 2.101961 1.103556 1.774736 1.774526 0.000000 6 C 1.493924 2.557207 3.482257 2.750538 2.906080 7 H 2.154113 3.480707 4.274154 3.716989 3.905196 8 H 2.101927 2.912825 3.908138 3.203213 2.833989 9 H 2.154657 2.746506 3.719497 2.488503 3.184932 10 C 1.493892 2.556856 2.747119 3.480982 2.910482 11 H 2.154778 3.481932 3.718828 4.274653 3.907028 12 H 2.154668 2.749332 2.488162 3.717770 3.197831 13 H 2.101495 2.906729 3.188665 3.904945 2.832447 14 Cl 2.560000 3.154881 3.209092 3.200663 4.210788 6 7 8 9 10 6 C 0.000000 7 H 1.091277 0.000000 8 H 1.103624 1.774591 0.000000 9 H 1.091258 1.785845 1.775139 0.000000 10 C 2.556451 2.750475 2.903146 3.482100 0.000000 11 H 2.747668 2.490386 3.184718 3.720963 1.091297 12 H 3.481274 3.718989 3.902161 4.275966 1.091289 13 H 2.908033 3.198651 2.826021 3.903945 1.103568 14 Cl 3.155368 3.199603 4.211203 3.211024 3.157347 11 12 13 14 11 H 0.000000 12 H 1.786056 0.000000 13 H 1.774595 1.774526 0.000000 14 Cl 3.210085 3.207216 4.212676 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4176048 2.2261115 2.2257299 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 221.5713010337 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.114916 -0.205877 0.070516 2 C 2 1.9255 1.100 -0.015625 -0.028152 1.550458 3 H 3 1.4430 1.100 1.021128 -0.007868 1.890460 4 H 4 1.4430 1.100 -0.533831 0.870587 1.888955 5 H 5 1.4430 1.100 -0.508422 -0.899245 2.015415 6 C 6 1.9255 1.100 -1.441150 0.040708 -0.571438 7 H 7 1.4430 1.100 -1.359903 0.121038 -1.656718 8 H 8 1.4430 1.100 -2.078941 -0.830407 -0.342598 9 H 9 1.4430 1.100 -1.929936 0.930044 -0.170173 10 C 10 1.9255 1.100 0.790751 -1.205912 -0.570898 11 H 11 1.4430 1.100 0.808983 -1.102871 -1.657166 12 H 12 1.4430 1.100 1.806655 -1.148835 -0.176445 13 H 13 1.4430 1.100 0.389758 -2.205833 -0.331681 14 Cl 14 1.9735 1.100 1.079291 1.936916 -0.661540 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.83D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006596 0.011801 -0.004031 Rot= 1.000000 0.000001 0.000001 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4064688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1163. Iteration 1 A*A^-1 deviation from orthogonality is 1.31D-15 for 790 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1163. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 721 227. Error on total polarization charges = 0.00592 SCF Done: E(RB3LYP) = -618.027168645 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012812568 0.022994350 -0.007853137 2 6 0.000368068 0.000661404 -0.000468275 3 1 -0.000003590 -0.000027479 0.000025766 4 1 -0.000032583 -0.000004343 0.000018802 5 1 -0.000032607 -0.000055320 -0.000117021 6 6 0.000592407 0.000649804 -0.000137144 7 1 -0.000010871 -0.000016923 -0.000019855 8 1 0.000097749 -0.000059915 0.000050194 9 1 -0.000034252 -0.000007950 0.000011596 10 6 0.000248026 0.000860712 -0.000137606 11 1 0.000003381 -0.000005667 -0.000015243 12 1 0.000013627 -0.000021331 0.000015310 13 1 -0.000083270 0.000056364 0.000057162 14 17 -0.013938655 -0.025023707 0.008569451 ------------------------------------------------------------------- Cartesian Forces: Max 0.025023707 RMS 0.006269616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029898277 RMS 0.003740126 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 25 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.02227 0.04824 Eigenvalues --- 0.05333 0.05337 0.05988 0.05989 0.05991 Eigenvalues --- 0.08116 0.08121 0.15740 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17219 0.22236 0.22242 0.29394 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34196 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36182 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.89422640D-05 EMin= 4.17299937D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00331923 RMS(Int)= 0.00001294 Iteration 2 RMS(Cart)= 0.00001747 RMS(Int)= 0.00000900 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000900 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82302 -0.00045 0.00000 -0.00180 -0.00180 2.82122 R2 2.82311 -0.00044 0.00000 -0.00177 -0.00177 2.82134 R3 2.82305 -0.00045 0.00000 -0.00181 -0.00181 2.82124 R4 4.83770 -0.02990 0.00000 0.00000 0.00000 4.83770 R5 2.06220 0.00001 0.00000 -0.00010 -0.00010 2.06210 R6 2.06218 0.00002 0.00000 -0.00008 -0.00008 2.06210 R7 2.08542 0.00000 0.00000 0.00037 0.00037 2.08579 R8 2.06221 0.00001 0.00000 -0.00009 -0.00009 2.06213 R9 2.08555 0.00000 0.00000 0.00039 0.00039 2.08594 R10 2.06218 0.00002 0.00000 -0.00009 -0.00009 2.06209 R11 2.06225 0.00001 0.00000 -0.00009 -0.00009 2.06216 R12 2.06224 0.00001 0.00000 -0.00010 -0.00010 2.06214 R13 2.08544 -0.00000 0.00000 0.00034 0.00034 2.08578 A1 2.05451 0.00005 0.00000 0.00245 0.00241 2.05692 A2 2.05409 0.00007 0.00000 0.00250 0.00246 2.05655 A3 1.72410 -0.00012 0.00000 -0.00486 -0.00485 1.71926 A4 2.05352 0.00004 0.00000 0.00239 0.00235 2.05587 A5 1.72449 -0.00009 0.00000 -0.00454 -0.00453 1.71996 A6 1.72616 -0.00012 0.00000 -0.00489 -0.00488 1.72127 A7 1.95413 0.00005 0.00000 0.00030 0.00030 1.95442 A8 1.95380 0.00004 0.00000 0.00023 0.00023 1.95403 A9 1.86900 -0.00020 0.00000 -0.00071 -0.00071 1.86829 A10 1.91686 -0.00001 0.00000 0.00070 0.00070 1.91755 A11 1.88352 0.00005 0.00000 -0.00032 -0.00032 1.88319 A12 1.88320 0.00006 0.00000 -0.00027 -0.00027 1.88293 A13 1.95347 0.00005 0.00000 0.00028 0.00028 1.95375 A14 1.86884 -0.00021 0.00000 -0.00075 -0.00075 1.86809 A15 1.95427 0.00005 0.00000 0.00033 0.00033 1.95460 A16 1.88320 0.00005 0.00000 -0.00034 -0.00034 1.88285 A17 1.91670 -0.00001 0.00000 0.00070 0.00070 1.91739 A18 1.88407 0.00005 0.00000 -0.00030 -0.00030 1.88377 A19 1.95444 0.00004 0.00000 0.00026 0.00026 1.95470 A20 1.95429 0.00005 0.00000 0.00030 0.00030 1.95459 A21 1.86836 -0.00020 0.00000 -0.00068 -0.00068 1.86767 A22 1.91697 -0.00001 0.00000 0.00068 0.00068 1.91765 A23 1.88325 0.00006 0.00000 -0.00032 -0.00032 1.88292 A24 1.88315 0.00005 0.00000 -0.00033 -0.00033 1.88282 D1 -2.91630 0.00014 0.00000 0.00656 0.00657 -2.90973 D2 -0.75498 0.00020 0.00000 0.00787 0.00788 -0.74711 D3 1.30567 0.00017 0.00000 0.00723 0.00724 1.31291 D4 0.74520 -0.00021 0.00000 -0.00865 -0.00865 0.73655 D5 2.90651 -0.00015 0.00000 -0.00734 -0.00734 2.89917 D6 -1.31602 -0.00018 0.00000 -0.00798 -0.00798 -1.32400 D7 -1.08646 -0.00002 0.00000 -0.00084 -0.00084 -1.08731 D8 1.07485 0.00004 0.00000 0.00047 0.00047 1.07532 D9 3.13550 0.00001 0.00000 -0.00017 -0.00017 3.13533 D10 2.90241 -0.00014 0.00000 -0.00710 -0.00710 2.89531 D11 -1.32042 -0.00018 0.00000 -0.00782 -0.00783 -1.32825 D12 0.74145 -0.00021 0.00000 -0.00847 -0.00848 0.73297 D13 -0.75892 0.00021 0.00000 0.00814 0.00814 -0.75077 D14 1.30144 0.00017 0.00000 0.00741 0.00742 1.30886 D15 -2.91988 0.00014 0.00000 0.00676 0.00677 -2.91311 D16 1.07280 0.00003 0.00000 0.00049 0.00049 1.07329 D17 3.13315 -0.00000 0.00000 -0.00023 -0.00023 3.13292 D18 -1.08816 -0.00004 0.00000 -0.00088 -0.00088 -1.08905 D19 -2.91345 0.00015 0.00000 0.00749 0.00750 -2.90595 D20 -0.75139 0.00021 0.00000 0.00882 0.00882 -0.74257 D21 1.30907 0.00018 0.00000 0.00817 0.00817 1.31724 D22 0.74775 -0.00020 0.00000 -0.00773 -0.00773 0.74002 D23 2.90981 -0.00014 0.00000 -0.00640 -0.00641 2.90341 D24 -1.31291 -0.00017 0.00000 -0.00705 -0.00706 -1.31997 D25 -1.08299 -0.00004 0.00000 -0.00029 -0.00029 -1.08328 D26 1.07908 0.00002 0.00000 0.00103 0.00103 1.08011 D27 3.13953 -0.00001 0.00000 0.00038 0.00038 3.13992 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.011130 0.001800 NO RMS Displacement 0.003318 0.001200 NO Predicted change in Energy=-1.448726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118158 -0.211633 0.072512 2 6 0 -0.015444 -0.027785 1.550509 3 1 0 1.021938 -0.006998 1.888385 4 1 0 -0.533066 0.872104 1.886696 5 1 0 -0.507657 -0.897202 2.019666 6 6 0 -1.441226 0.040822 -0.571516 7 1 0 -1.357724 0.121921 -1.656520 8 1 0 -2.082280 -0.828766 -0.345009 9 1 0 -1.928088 0.930884 -0.169644 10 6 0 0.790954 -1.205705 -0.571065 11 1 0 0.808905 -1.100040 -1.657036 12 1 0 1.806365 -1.146653 -0.175776 13 1 0 0.393010 -2.207682 -0.334546 14 17 0 1.076311 1.931027 -0.659508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492925 0.000000 3 H 2.153854 1.091217 0.000000 4 H 2.153578 1.091217 1.786298 0.000000 5 H 2.100744 1.103751 1.774643 1.774477 0.000000 6 C 1.492988 2.557450 3.481461 2.749288 2.909581 7 H 2.153447 3.479822 4.271506 3.714460 3.908398 8 H 2.100703 2.916568 3.911460 3.205234 2.841797 9 H 2.154027 2.745210 3.717225 2.485573 3.186314 10 C 1.492935 2.557117 2.745750 3.480073 2.914353 11 H 2.154077 3.481038 3.716198 4.271799 3.910578 12 H 2.153996 2.747893 2.484934 3.715119 3.199515 13 H 2.100286 2.910707 3.190608 3.908531 2.840928 14 Cl 2.560000 3.148500 3.201665 3.192894 4.205450 6 7 8 9 10 6 C 0.000000 7 H 1.091231 0.000000 8 H 1.103830 1.774500 0.000000 9 H 1.091213 1.786208 1.775076 0.000000 10 C 2.556649 2.749113 2.906658 3.481284 0.000000 11 H 2.746454 2.487462 3.186528 3.718618 1.091247 12 H 3.480453 3.716631 3.905286 4.273446 1.091238 13 H 2.911417 3.199959 2.833475 3.907081 1.103748 14 Cl 3.149382 3.192401 4.206194 3.204164 3.150927 11 12 13 14 11 H 0.000000 12 H 1.786401 0.000000 13 H 1.774492 1.774420 0.000000 14 Cl 3.202176 3.199857 4.207305 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4167302 2.2331595 2.2327524 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 221.7424140149 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.118158 -0.211633 0.072512 2 C 2 1.9255 1.100 -0.015444 -0.027785 1.550509 3 H 3 1.4430 1.100 1.021938 -0.006998 1.888385 4 H 4 1.4430 1.100 -0.533066 0.872104 1.886696 5 H 5 1.4430 1.100 -0.507657 -0.897202 2.019666 6 C 6 1.9255 1.100 -1.441226 0.040822 -0.571516 7 H 7 1.4430 1.100 -1.357724 0.121921 -1.656520 8 H 8 1.4430 1.100 -2.082280 -0.828766 -0.345009 9 H 9 1.4430 1.100 -1.928088 0.930884 -0.169644 10 C 10 1.9255 1.100 0.790954 -1.205705 -0.571065 11 H 11 1.4430 1.100 0.808905 -1.100040 -1.657036 12 H 12 1.4430 1.100 1.806365 -1.146653 -0.175776 13 H 13 1.4430 1.100 0.393010 -2.207682 -0.334546 14 Cl 14 1.9735 1.100 1.076311 1.931027 -0.659508 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.83D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.002398 -0.004496 0.001568 Rot= 1.000000 0.000002 0.000006 0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4057707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.43D-15 for 1144 1084. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 716 502. Error on total polarization charges = 0.00592 SCF Done: E(RB3LYP) = -618.027183301 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013680809 0.024549570 -0.008386085 2 6 -0.000002435 0.000005299 0.000002390 3 1 -0.000007798 -0.000005513 0.000006461 4 1 -0.000013164 -0.000010927 0.000005515 5 1 -0.000005455 -0.000012321 -0.000006531 6 6 0.000003801 0.000004450 -0.000005889 7 1 0.000005916 0.000004014 -0.000005209 8 1 0.000006140 -0.000003631 -0.000009355 9 1 -0.000004858 -0.000005772 -0.000000359 10 6 0.000018669 0.000016062 -0.000006724 11 1 0.000009987 0.000012335 -0.000001068 12 1 0.000004623 0.000007837 0.000003357 13 1 0.000006678 0.000006546 -0.000009459 14 17 -0.013702913 -0.024567950 0.008412957 ------------------------------------------------------------------- Cartesian Forces: Max 0.024567950 RMS 0.006403694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029362075 RMS 0.003670260 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 25 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.47D-05 DEPred=-1.45D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 5.0454D-01 1.0194D-01 Trust test= 1.01D+00 RLast= 3.40D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.02195 0.04816 Eigenvalues --- 0.05328 0.05332 0.05993 0.05994 0.05995 Eigenvalues --- 0.08144 0.08148 0.15736 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17204 0.22369 0.22375 0.29414 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34197 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36183 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17269607D-03 Quartic linear search produced a step of 0.01362. Iteration 1 RMS(Cart)= 0.00008491 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82122 0.00000 -0.00002 0.00003 0.00000 2.82122 R2 2.82134 -0.00000 -0.00002 0.00002 -0.00001 2.82133 R3 2.82124 0.00000 -0.00002 0.00003 0.00000 2.82124 R4 4.83770 -0.02936 0.00000 0.00000 0.00000 4.83770 R5 2.06210 0.00000 -0.00000 0.00000 -0.00000 2.06210 R6 2.06210 0.00000 -0.00000 0.00000 0.00000 2.06210 R7 2.08579 -0.00000 0.00001 0.00000 0.00001 2.08579 R8 2.06213 0.00000 -0.00000 0.00001 0.00000 2.06213 R9 2.08594 -0.00000 0.00001 -0.00001 0.00000 2.08594 R10 2.06209 0.00000 -0.00000 0.00000 -0.00000 2.06209 R11 2.06216 0.00000 -0.00000 0.00000 -0.00000 2.06216 R12 2.06214 0.00000 -0.00000 -0.00000 -0.00000 2.06214 R13 2.08578 -0.00000 0.00000 -0.00000 0.00000 2.08578 A1 2.05692 -0.00000 0.00003 -0.00000 0.00003 2.05695 A2 2.05655 0.00001 0.00003 0.00002 0.00005 2.05660 A3 1.71926 -0.00000 -0.00007 -0.00001 -0.00007 1.71918 A4 2.05587 -0.00000 0.00003 -0.00001 0.00002 2.05589 A5 1.71996 0.00000 -0.00006 0.00003 -0.00003 1.71993 A6 1.72127 -0.00000 -0.00007 -0.00003 -0.00010 1.72117 A7 1.95442 0.00000 0.00000 -0.00000 0.00000 1.95443 A8 1.95403 0.00000 0.00000 0.00001 0.00001 1.95404 A9 1.86829 -0.00000 -0.00001 -0.00000 -0.00001 1.86828 A10 1.91755 0.00000 0.00001 0.00000 0.00001 1.91757 A11 1.88319 0.00000 -0.00000 -0.00000 -0.00001 1.88318 A12 1.88293 0.00000 -0.00000 -0.00000 -0.00001 1.88293 A13 1.95375 0.00000 0.00000 0.00000 0.00000 1.95375 A14 1.86809 -0.00000 -0.00001 -0.00000 -0.00001 1.86807 A15 1.95460 0.00000 0.00000 0.00000 0.00001 1.95460 A16 1.88285 0.00000 -0.00000 0.00000 0.00000 1.88285 A17 1.91739 0.00000 0.00001 0.00001 0.00002 1.91741 A18 1.88377 -0.00000 -0.00000 -0.00001 -0.00002 1.88375 A19 1.95470 0.00000 0.00000 -0.00000 -0.00000 1.95470 A20 1.95459 0.00000 0.00000 0.00001 0.00002 1.95461 A21 1.86767 -0.00000 -0.00001 -0.00001 -0.00002 1.86765 A22 1.91765 -0.00000 0.00001 0.00000 0.00001 1.91766 A23 1.88292 0.00000 -0.00000 -0.00002 -0.00002 1.88290 A24 1.88282 0.00000 -0.00000 0.00001 0.00001 1.88283 D1 -2.90973 0.00000 0.00009 0.00005 0.00014 -2.90959 D2 -0.74711 0.00000 0.00011 0.00006 0.00017 -0.74694 D3 1.31291 0.00000 0.00010 0.00006 0.00016 1.31306 D4 0.73655 -0.00000 -0.00012 0.00004 -0.00008 0.73647 D5 2.89917 -0.00000 -0.00010 0.00005 -0.00005 2.89912 D6 -1.32400 -0.00000 -0.00011 0.00005 -0.00006 -1.32406 D7 -1.08731 0.00000 -0.00001 0.00008 0.00007 -1.08724 D8 1.07532 0.00000 0.00001 0.00009 0.00009 1.07541 D9 3.13533 0.00000 -0.00000 0.00008 0.00008 3.13541 D10 2.89531 -0.00000 -0.00010 0.00006 -0.00004 2.89527 D11 -1.32825 -0.00000 -0.00011 0.00006 -0.00004 -1.32829 D12 0.73297 -0.00000 -0.00012 0.00005 -0.00007 0.73290 D13 -0.75077 0.00000 0.00011 0.00008 0.00019 -0.75058 D14 1.30886 0.00000 0.00010 0.00008 0.00018 1.30904 D15 -2.91311 0.00000 0.00009 0.00007 0.00016 -2.91295 D16 1.07329 -0.00000 0.00001 0.00005 0.00006 1.07335 D17 3.13292 -0.00000 -0.00000 0.00006 0.00005 3.13298 D18 -1.08905 -0.00000 -0.00001 0.00004 0.00003 -1.08901 D19 -2.90595 0.00000 0.00010 0.00013 0.00023 -2.90572 D20 -0.74257 0.00000 0.00012 0.00014 0.00026 -0.74231 D21 1.31724 0.00000 0.00011 0.00015 0.00026 1.31751 D22 0.74002 -0.00000 -0.00011 0.00011 0.00001 0.74003 D23 2.90341 -0.00000 -0.00009 0.00013 0.00004 2.90344 D24 -1.31997 -0.00000 -0.00010 0.00014 0.00004 -1.31993 D25 -1.08328 -0.00000 -0.00000 0.00010 0.00010 -1.08318 D26 1.08011 -0.00000 0.00001 0.00012 0.00013 1.08024 D27 3.13992 0.00000 0.00001 0.00013 0.00014 3.14005 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-3.771714D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.493 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4929 -DE/DX = 0.0 ! ! R4 R(1,14) 2.56 -DE/DX = -0.0294 ! ! R5 R(2,3) 1.0912 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0912 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1038 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1038 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0912 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0912 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0912 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1037 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.8528 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.8315 -DE/DX = 0.0 ! ! A3 A(2,1,14) 98.5061 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.7927 -DE/DX = 0.0 ! ! A5 A(6,1,14) 98.5464 -DE/DX = 0.0 ! ! A6 A(10,1,14) 98.6217 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9803 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.9577 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.0451 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.8677 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8989 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8842 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.9416 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.0335 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.9901 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.8796 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.8586 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.932 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.9959 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.9898 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.0097 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.8732 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.8836 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.8779 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -166.7154 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -42.806 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 75.224 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 42.2009 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 166.1103 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -75.8597 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.2981 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.6113 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.6413 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 165.8888 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -76.103 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 41.9961 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -43.0162 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 74.9919 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -166.909 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.495 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.5032 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.3977 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -166.4988 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -42.5459 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 75.4725 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 42.4001 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 166.3529 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -75.6287 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.0672 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.8857 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.904 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119137 -0.213386 0.073116 2 6 0 -0.016377 -0.029435 1.551098 3 1 0 1.021017 -0.008579 1.888934 4 1 0 -0.534045 0.870438 1.887256 5 1 0 -0.508523 -0.898856 2.020321 6 6 0 -1.442174 0.039136 -0.570939 7 1 0 -1.358657 0.120175 -1.655950 8 1 0 -2.083284 -0.830401 -0.344394 9 1 0 -1.928993 0.929237 -0.169103 10 6 0 0.790036 -1.207372 -0.570512 11 1 0 0.808058 -1.101584 -1.656470 12 1 0 1.805417 -1.148384 -0.175139 13 1 0 0.392055 -2.209374 -0.334154 14 17 0 1.088448 1.952678 -0.666918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492926 0.000000 3 H 2.153855 1.091217 0.000000 4 H 2.153585 1.091217 1.786307 0.000000 5 H 2.100738 1.103754 1.774641 1.774475 0.000000 6 C 1.492984 2.557468 3.481460 2.749270 2.909668 7 H 2.153448 3.479835 4.271490 3.714457 3.908468 8 H 2.100689 2.916598 3.911500 3.205193 2.841907 9 H 2.154028 2.745223 3.717201 2.485549 3.186415 10 C 1.492938 2.557160 2.745785 3.480103 2.914422 11 H 2.154078 3.481047 3.716167 4.271780 3.910662 12 H 2.154011 2.747885 2.484922 3.715132 3.199474 13 H 2.100276 2.910864 3.190802 3.908654 2.841136 14 Cl 2.588000 3.173169 3.222337 3.213648 4.231172 6 7 8 9 10 6 C 0.000000 7 H 1.091233 0.000000 8 H 1.103830 1.774502 0.000000 9 H 1.091213 1.786219 1.775066 0.000000 10 C 2.556667 2.749079 2.906752 3.481286 0.000000 11 H 2.746482 2.487438 3.186682 3.718594 1.091247 12 H 3.480476 3.716639 3.905350 4.273449 1.091237 13 H 2.911403 3.199833 2.833545 3.907095 1.103749 14 Cl 3.174098 3.213187 4.231954 3.224934 3.175572 11 12 13 14 11 H 0.000000 12 H 1.786409 0.000000 13 H 1.774479 1.774423 0.000000 14 Cl 3.222785 3.220632 4.233010 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4166451 2.2006176 2.2002197 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 220.9665179455 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.119137 -0.213386 0.073116 2 C 2 1.9255 1.100 -0.016377 -0.029435 1.551098 3 H 3 1.4430 1.100 1.021017 -0.008579 1.888934 4 H 4 1.4430 1.100 -0.534045 0.870438 1.887256 5 H 5 1.4430 1.100 -0.508523 -0.898856 2.020321 6 C 6 1.9255 1.100 -1.442174 0.039136 -0.570939 7 H 7 1.4430 1.100 -1.358657 0.120175 -1.655950 8 H 8 1.4430 1.100 -2.083284 -0.830401 -0.344394 9 H 9 1.4430 1.100 -1.928993 0.929237 -0.169103 10 C 10 1.9255 1.100 0.790036 -1.207372 -0.570512 11 H 11 1.4430 1.100 0.808058 -1.101584 -1.656470 12 H 12 1.4430 1.100 1.805417 -1.148384 -0.175139 13 H 13 1.4430 1.100 0.392055 -2.209374 -0.334154 14 Cl 14 1.9735 1.100 1.088448 1.952678 -0.666918 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.86D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006616 0.011822 -0.004040 Rot= 1.000000 0.000002 0.000001 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4071675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1006 582. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1149 1060. Error on total polarization charges = 0.00593 SCF Done: E(RB3LYP) = -618.025626657 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012661003 0.022713556 -0.007758080 2 6 0.000354780 0.000630155 -0.000454700 3 1 -0.000001707 -0.000025518 0.000024877 4 1 -0.000031981 -0.000002452 0.000018109 5 1 -0.000030847 -0.000054667 -0.000111708 6 6 0.000575507 0.000620775 -0.000126337 7 1 -0.000014977 -0.000019521 -0.000018291 8 1 0.000092752 -0.000057101 0.000046574 9 1 -0.000034423 -0.000005241 0.000013604 10 6 0.000233911 0.000834215 -0.000129808 11 1 0.000002140 -0.000002708 -0.000016645 12 1 0.000014810 -0.000018550 0.000015294 13 1 -0.000078524 0.000054444 0.000051663 14 17 -0.013742443 -0.024667386 0.008445448 ------------------------------------------------------------------- Cartesian Forces: Max 0.024667386 RMS 0.006186261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029473035 RMS 0.003686797 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 26 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.02195 0.04816 Eigenvalues --- 0.05328 0.05332 0.05993 0.05994 0.05996 Eigenvalues --- 0.08145 0.08149 0.15736 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17204 0.22371 0.22377 0.29414 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34197 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36183 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.71179896D-05 EMin= 4.17269632D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00324070 RMS(Int)= 0.00001223 Iteration 2 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000848 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82122 -0.00043 0.00000 -0.00173 -0.00173 2.81950 R2 2.82133 -0.00042 0.00000 -0.00170 -0.00170 2.81963 R3 2.82124 -0.00044 0.00000 -0.00174 -0.00174 2.81950 R4 4.89061 -0.02947 0.00000 0.00000 0.00000 4.89061 R5 2.06210 0.00001 0.00000 -0.00009 -0.00009 2.06201 R6 2.06210 0.00002 0.00000 -0.00007 -0.00007 2.06203 R7 2.08579 0.00000 0.00000 0.00036 0.00036 2.08616 R8 2.06213 0.00001 0.00000 -0.00008 -0.00008 2.06205 R9 2.08594 0.00000 0.00000 0.00037 0.00037 2.08631 R10 2.06209 0.00002 0.00000 -0.00007 -0.00007 2.06202 R11 2.06216 0.00001 0.00000 -0.00009 -0.00009 2.06207 R12 2.06214 0.00001 0.00000 -0.00009 -0.00009 2.06205 R13 2.08578 -0.00000 0.00000 0.00033 0.00033 2.08611 A1 2.05695 0.00004 0.00000 0.00229 0.00225 2.05920 A2 2.05660 0.00007 0.00000 0.00238 0.00234 2.05894 A3 1.71918 -0.00011 0.00000 -0.00470 -0.00469 1.71449 A4 2.05589 0.00004 0.00000 0.00226 0.00222 2.05811 A5 1.71993 -0.00008 0.00000 -0.00434 -0.00433 1.71559 A6 1.72117 -0.00012 0.00000 -0.00484 -0.00483 1.71634 A7 1.95443 0.00005 0.00000 0.00029 0.00029 1.95471 A8 1.95404 0.00004 0.00000 0.00020 0.00020 1.95424 A9 1.86828 -0.00019 0.00000 -0.00067 -0.00067 1.86760 A10 1.91757 -0.00001 0.00000 0.00067 0.00067 1.91824 A11 1.88318 0.00005 0.00000 -0.00031 -0.00031 1.88288 A12 1.88293 0.00006 0.00000 -0.00026 -0.00026 1.88267 A13 1.95375 0.00005 0.00000 0.00029 0.00029 1.95404 A14 1.86807 -0.00020 0.00000 -0.00071 -0.00071 1.86736 A15 1.95460 0.00005 0.00000 0.00031 0.00031 1.95492 A16 1.88285 0.00005 0.00000 -0.00036 -0.00036 1.88249 A17 1.91741 -0.00001 0.00000 0.00068 0.00068 1.91809 A18 1.88375 0.00005 0.00000 -0.00030 -0.00030 1.88345 A19 1.95470 0.00004 0.00000 0.00022 0.00022 1.95492 A20 1.95461 0.00005 0.00000 0.00029 0.00029 1.95490 A21 1.86765 -0.00019 0.00000 -0.00063 -0.00063 1.86702 A22 1.91766 -0.00001 0.00000 0.00066 0.00066 1.91832 A23 1.88290 0.00006 0.00000 -0.00033 -0.00033 1.88257 A24 1.88283 0.00005 0.00000 -0.00030 -0.00030 1.88253 D1 -2.90959 0.00013 0.00000 0.00647 0.00647 -2.90312 D2 -0.74694 0.00019 0.00000 0.00772 0.00773 -0.73921 D3 1.31306 0.00016 0.00000 0.00710 0.00710 1.32017 D4 0.73647 -0.00020 0.00000 -0.00839 -0.00839 0.72807 D5 2.89912 -0.00014 0.00000 -0.00714 -0.00714 2.89198 D6 -1.32406 -0.00017 0.00000 -0.00776 -0.00776 -1.33183 D7 -1.08724 -0.00002 0.00000 -0.00068 -0.00068 -1.08792 D8 1.07541 0.00004 0.00000 0.00057 0.00057 1.07598 D9 3.13541 0.00001 0.00000 -0.00005 -0.00005 3.13536 D10 2.89527 -0.00014 0.00000 -0.00669 -0.00670 2.88857 D11 -1.32829 -0.00017 0.00000 -0.00741 -0.00741 -1.33570 D12 0.73290 -0.00020 0.00000 -0.00805 -0.00805 0.72486 D13 -0.75058 0.00020 0.00000 0.00820 0.00820 -0.74239 D14 1.30904 0.00017 0.00000 0.00748 0.00748 1.31652 D15 -2.91295 0.00014 0.00000 0.00684 0.00685 -2.90610 D16 1.07335 0.00003 0.00000 0.00067 0.00067 1.07402 D17 3.13298 -0.00001 0.00000 -0.00005 -0.00005 3.13293 D18 -1.08901 -0.00004 0.00000 -0.00068 -0.00068 -1.08970 D19 -2.90572 0.00014 0.00000 0.00757 0.00757 -2.89815 D20 -0.74231 0.00020 0.00000 0.00883 0.00883 -0.73347 D21 1.31751 0.00017 0.00000 0.00824 0.00824 1.32575 D22 0.74003 -0.00019 0.00000 -0.00729 -0.00729 0.73274 D23 2.90344 -0.00013 0.00000 -0.00603 -0.00603 2.89741 D24 -1.31993 -0.00016 0.00000 -0.00662 -0.00662 -1.32655 D25 -1.08318 -0.00003 0.00000 -0.00005 -0.00005 -1.08323 D26 1.08024 0.00002 0.00000 0.00121 0.00121 1.08144 D27 3.14005 -0.00001 0.00000 0.00061 0.00061 3.14067 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.010962 0.001800 NO RMS Displacement 0.003240 0.001200 NO Predicted change in Energy=-1.357339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122288 -0.218980 0.075063 2 6 0 -0.016216 -0.029086 1.551135 3 1 0 1.021786 -0.007659 1.886903 4 1 0 -0.533388 0.871870 1.885030 5 1 0 -0.507725 -0.896890 2.024454 6 6 0 -1.442250 0.039203 -0.570972 7 1 0 -1.356617 0.120753 -1.655736 8 1 0 -2.086591 -0.828735 -0.346506 9 1 0 -1.927115 0.930119 -0.168685 10 6 0 0.790234 -1.207123 -0.570683 11 1 0 0.808129 -1.098580 -1.656325 12 1 0 1.805083 -1.146345 -0.174345 13 1 0 0.395132 -2.211130 -0.337215 14 17 0 1.085667 1.946877 -0.664973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492013 0.000000 3 H 2.153213 1.091168 0.000000 4 H 2.152891 1.091180 1.786656 0.000000 5 H 2.099584 1.103946 1.774558 1.774433 0.000000 6 C 1.492086 2.557651 3.480635 2.747965 2.913048 7 H 2.152824 3.478958 4.268909 3.711996 3.911524 8 H 2.099526 2.920091 3.914625 3.206907 2.849371 9 H 2.153425 2.743973 3.714954 2.482662 3.187866 10 C 1.492016 2.557391 2.744460 3.479183 2.918164 11 H 2.153387 3.480110 3.713519 4.268903 3.914114 12 H 2.153362 2.746394 2.481714 3.712501 3.200942 13 H 2.099132 2.914857 3.192911 3.912213 2.849536 14 Cl 2.588000 3.166972 3.215021 3.206165 4.225982 6 7 8 9 10 6 C 0.000000 7 H 1.091190 0.000000 8 H 1.104027 1.774394 0.000000 9 H 1.091174 1.786579 1.774998 0.000000 10 C 2.556817 2.747647 2.910250 3.480430 0.000000 11 H 2.745313 2.484531 3.188706 3.716214 1.091201 12 H 3.479657 3.714351 3.908407 4.270952 1.091190 13 H 2.914551 3.200750 2.840783 3.910073 1.103921 14 Cl 3.168347 3.206414 4.227134 3.218221 3.169209 11 12 13 14 11 H 0.000000 12 H 1.786747 0.000000 13 H 1.774369 1.774333 0.000000 14 Cl 3.214749 3.213456 4.227681 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4159085 2.2073672 2.2069447 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 221.1320520407 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.122288 -0.218980 0.075063 2 C 2 1.9255 1.100 -0.016216 -0.029086 1.551135 3 H 3 1.4430 1.100 1.021786 -0.007659 1.886903 4 H 4 1.4430 1.100 -0.533388 0.871870 1.885030 5 H 5 1.4430 1.100 -0.507725 -0.896890 2.024454 6 C 6 1.9255 1.100 -1.442250 0.039203 -0.570972 7 H 7 1.4430 1.100 -1.356617 0.120753 -1.655736 8 H 8 1.4430 1.100 -2.086591 -0.828735 -0.346506 9 H 9 1.4430 1.100 -1.927115 0.930119 -0.168685 10 C 10 1.9255 1.100 0.790234 -1.207123 -0.570683 11 H 11 1.4430 1.100 0.808129 -1.098580 -1.656325 12 H 12 1.4430 1.100 1.805083 -1.146345 -0.174345 13 H 13 1.4430 1.100 0.395132 -2.211130 -0.337215 14 Cl 14 1.9735 1.100 1.085667 1.946877 -0.664973 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.86D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.002286 -0.004403 0.001518 Rot= 1.000000 0.000007 0.000007 0.000038 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4050732. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1158. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 826 113. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1158. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 704 239. Error on total polarization charges = 0.00593 SCF Done: E(RB3LYP) = -618.025640364 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013505851 0.024222758 -0.008275843 2 6 -0.000002523 0.000002450 0.000002719 3 1 -0.000006981 -0.000006181 0.000005796 4 1 -0.000012312 -0.000011389 0.000006123 5 1 -0.000004525 -0.000012925 -0.000006485 6 6 0.000002763 0.000003570 -0.000005495 7 1 0.000003632 0.000004125 -0.000003794 8 1 0.000005607 -0.000003291 -0.000008330 9 1 -0.000004951 -0.000006139 0.000001255 10 6 0.000018464 0.000016329 -0.000006785 11 1 0.000009359 0.000013634 -0.000002196 12 1 0.000004469 0.000008232 0.000001924 13 1 0.000006413 0.000005711 -0.000009915 14 17 -0.013525265 -0.024236885 0.008301025 ------------------------------------------------------------------- Cartesian Forces: Max 0.024236885 RMS 0.006318733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028970087 RMS 0.003621261 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 26 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.37D-05 DEPred=-1.36D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 5.0454D-01 9.9553D-02 Trust test= 1.01D+00 RLast= 3.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.02169 0.04808 Eigenvalues --- 0.05324 0.05327 0.05997 0.05998 0.06000 Eigenvalues --- 0.08171 0.08175 0.15732 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17189 0.22499 0.22506 0.29437 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34197 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36184 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17196156D-03 Quartic linear search produced a step of 0.01168. Iteration 1 RMS(Cart)= 0.00008792 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81950 0.00000 -0.00002 0.00002 0.00000 2.81950 R2 2.81963 0.00000 -0.00002 0.00002 -0.00000 2.81963 R3 2.81950 0.00000 -0.00002 0.00003 0.00001 2.81951 R4 4.89061 -0.02897 0.00000 0.00000 -0.00000 4.89061 R5 2.06201 0.00000 -0.00000 0.00000 -0.00000 2.06201 R6 2.06203 0.00000 -0.00000 0.00000 0.00000 2.06203 R7 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 R8 2.06205 0.00000 -0.00000 0.00000 0.00000 2.06205 R9 2.08631 -0.00000 0.00000 -0.00001 -0.00000 2.08631 R10 2.06202 0.00000 -0.00000 -0.00000 -0.00000 2.06202 R11 2.06207 0.00000 -0.00000 0.00000 0.00000 2.06207 R12 2.06205 -0.00000 -0.00000 -0.00000 -0.00000 2.06205 R13 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A1 2.05920 -0.00000 0.00003 -0.00001 0.00001 2.05921 A2 2.05894 0.00000 0.00003 0.00002 0.00004 2.05898 A3 1.71449 -0.00000 -0.00005 -0.00000 -0.00006 1.71443 A4 2.05811 0.00000 0.00003 0.00000 0.00003 2.05814 A5 1.71559 0.00000 -0.00005 0.00003 -0.00002 1.71557 A6 1.71634 -0.00001 -0.00006 -0.00004 -0.00009 1.71625 A7 1.95471 0.00000 0.00000 -0.00000 0.00000 1.95471 A8 1.95424 0.00000 0.00000 0.00001 0.00001 1.95425 A9 1.86760 -0.00000 -0.00001 -0.00000 -0.00001 1.86759 A10 1.91824 0.00000 0.00001 0.00001 0.00001 1.91825 A11 1.88288 0.00000 -0.00000 -0.00000 -0.00001 1.88287 A12 1.88267 0.00000 -0.00000 -0.00000 -0.00001 1.88266 A13 1.95404 0.00000 0.00000 0.00001 0.00002 1.95406 A14 1.86736 -0.00000 -0.00001 -0.00001 -0.00002 1.86735 A15 1.95492 0.00000 0.00000 -0.00000 0.00000 1.95492 A16 1.88249 0.00000 -0.00000 0.00000 -0.00000 1.88249 A17 1.91809 -0.00000 0.00001 0.00001 0.00002 1.91811 A18 1.88345 -0.00000 -0.00000 -0.00002 -0.00002 1.88343 A19 1.95492 0.00000 0.00000 -0.00000 -0.00000 1.95492 A20 1.95490 0.00000 0.00000 0.00001 0.00002 1.95491 A21 1.86702 -0.00000 -0.00001 -0.00001 -0.00002 1.86700 A22 1.91832 -0.00000 0.00001 0.00000 0.00001 1.91833 A23 1.88257 0.00000 -0.00000 -0.00001 -0.00002 1.88256 A24 1.88253 0.00000 -0.00000 0.00001 0.00001 1.88254 D1 -2.90312 0.00000 0.00008 0.00002 0.00010 -2.90302 D2 -0.73921 0.00000 0.00009 0.00003 0.00012 -0.73909 D3 1.32017 0.00000 0.00008 0.00003 0.00011 1.32028 D4 0.72807 -0.00000 -0.00010 0.00001 -0.00009 0.72799 D5 2.89198 -0.00000 -0.00008 0.00002 -0.00006 2.89192 D6 -1.33183 -0.00000 -0.00009 0.00002 -0.00007 -1.33190 D7 -1.08792 0.00000 -0.00001 0.00005 0.00004 -1.08788 D8 1.07598 0.00000 0.00001 0.00006 0.00007 1.07605 D9 3.13536 0.00000 -0.00000 0.00006 0.00006 3.13542 D10 2.88857 -0.00000 -0.00008 0.00011 0.00003 2.88860 D11 -1.33570 -0.00000 -0.00009 0.00011 0.00002 -1.33568 D12 0.72486 -0.00000 -0.00009 0.00008 -0.00001 0.72485 D13 -0.74239 0.00000 0.00010 0.00012 0.00022 -0.74217 D14 1.31652 0.00000 0.00009 0.00012 0.00021 1.31673 D15 -2.90610 0.00000 0.00008 0.00010 0.00018 -2.90592 D16 1.07402 -0.00000 0.00001 0.00009 0.00010 1.07412 D17 3.13293 -0.00000 -0.00000 0.00010 0.00010 3.13303 D18 -1.08970 -0.00000 -0.00001 0.00007 0.00007 -1.08963 D19 -2.89815 0.00000 0.00009 0.00013 0.00022 -2.89793 D20 -0.73347 0.00000 0.00010 0.00014 0.00025 -0.73323 D21 1.32575 0.00000 0.00010 0.00016 0.00025 1.32600 D22 0.73274 -0.00000 -0.00009 0.00013 0.00004 0.73278 D23 2.89741 -0.00000 -0.00007 0.00014 0.00007 2.89748 D24 -1.32655 0.00000 -0.00008 0.00015 0.00007 -1.32648 D25 -1.08323 -0.00000 -0.00000 0.00011 0.00011 -1.08312 D26 1.08144 -0.00000 0.00001 0.00012 0.00014 1.08158 D27 3.14067 0.00000 0.00001 0.00013 0.00014 3.14081 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-3.084570D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.492 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4921 -DE/DX = 0.0 ! ! R3 R(1,10) 1.492 -DE/DX = 0.0 ! ! R4 R(1,14) 2.588 -DE/DX = -0.029 ! ! R5 R(2,3) 1.0912 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0912 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1039 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R9 R(6,8) 1.104 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0912 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0912 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0912 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1039 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9835 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.9686 -DE/DX = 0.0 ! ! A3 A(2,1,14) 98.2329 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.9213 -DE/DX = 0.0 ! ! A5 A(6,1,14) 98.2962 -DE/DX = 0.0 ! ! A6 A(10,1,14) 98.3391 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9968 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.9697 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.0058 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.9068 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8809 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8689 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.9584 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.992 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.0085 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.8589 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.8985 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9137 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0087 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.0074 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.9725 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.9118 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.8635 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.861 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -166.3365 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -42.3538 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 75.64 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 41.7156 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 165.6982 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -76.308 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.3334 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.6493 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.643 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 165.5031 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -76.5303 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 41.5312 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -42.5356 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 75.4311 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -166.5075 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.5369 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.5036 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.435 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -166.0518 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -42.0249 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 75.9598 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 41.9827 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 166.0096 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -76.0057 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.0647 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.9621 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9469 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123258 -0.220719 0.075658 2 6 0 -0.017153 -0.030742 1.551718 3 1 0 1.020857 -0.009274 1.887460 4 1 0 -0.534355 0.870206 1.885589 5 1 0 -0.508622 -0.898546 2.025085 6 6 0 -1.443201 0.037514 -0.570393 7 1 0 -1.357585 0.118965 -1.655167 8 1 0 -2.087598 -0.830359 -0.345841 9 1 0 -1.928009 0.928485 -0.168159 10 6 0 0.789325 -1.208782 -0.570131 11 1 0 0.807303 -1.100112 -1.655759 12 1 0 1.804140 -1.148072 -0.173699 13 1 0 0.394178 -2.212811 -0.336825 14 17 0 1.097818 1.968540 -0.672389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492014 0.000000 3 H 2.153215 1.091168 0.000000 4 H 2.152898 1.091181 1.786665 0.000000 5 H 2.099577 1.103949 1.774556 1.774431 0.000000 6 C 1.492084 2.557661 3.480634 2.747949 2.913101 7 H 2.152836 3.478978 4.268915 3.712012 3.911563 8 H 2.099512 2.920079 3.914626 3.206831 2.849404 9 H 2.153426 2.743987 3.714938 2.482649 3.187949 10 C 1.492018 2.557426 2.744481 3.479207 2.918229 11 H 2.153388 3.480114 3.713480 4.268881 3.914193 12 H 2.153376 2.746379 2.481687 3.712503 3.200904 13 H 2.099122 2.914998 3.193078 3.912326 2.849730 14 Cl 2.616000 3.191699 3.235814 3.227008 4.251729 6 7 8 9 10 6 C 0.000000 7 H 1.091192 0.000000 8 H 1.104027 1.774393 0.000000 9 H 1.091173 1.786589 1.774985 0.000000 10 C 2.556839 2.747625 2.910360 3.480430 0.000000 11 H 2.745356 2.484530 3.188903 3.716193 1.091202 12 H 3.479685 3.714383 3.908478 4.270955 1.091189 13 H 2.914529 3.200606 2.840857 3.910082 1.103924 14 Cl 3.193124 3.227350 4.252921 3.239072 3.193900 11 12 13 14 11 H 0.000000 12 H 1.786753 0.000000 13 H 1.774362 1.774337 0.000000 14 Cl 3.235435 3.234324 4.253400 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4158351 2.1752960 2.1748882 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 220.3655864596 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.123258 -0.220719 0.075658 2 C 2 1.9255 1.100 -0.017153 -0.030742 1.551718 3 H 3 1.4430 1.100 1.020857 -0.009274 1.887460 4 H 4 1.4430 1.100 -0.534355 0.870206 1.885589 5 H 5 1.4430 1.100 -0.508622 -0.898546 2.025085 6 C 6 1.9255 1.100 -1.443201 0.037514 -0.570393 7 H 7 1.4430 1.100 -1.357585 0.118965 -1.655167 8 H 8 1.4430 1.100 -2.087598 -0.830359 -0.345841 9 H 9 1.4430 1.100 -1.928009 0.928485 -0.168159 10 C 10 1.9255 1.100 0.789325 -1.208782 -0.570131 11 H 11 1.4430 1.100 0.807303 -1.100112 -1.655759 12 H 12 1.4430 1.100 1.804140 -1.148072 -0.173699 13 H 13 1.4430 1.100 0.394178 -2.212811 -0.336825 14 Cl 14 1.9735 1.100 1.097818 1.968540 -0.672389 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.89D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006627 0.011831 -0.004047 Rot= 1.000000 0.000002 0.000001 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4057707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 874 628. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 719 226. Error on total polarization charges = 0.00595 SCF Done: E(RB3LYP) = -618.024105439 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012505948 0.022423719 -0.007660710 2 6 0.000341290 0.000601270 -0.000441476 3 1 0.000000925 -0.000022601 0.000023721 4 1 -0.000030774 -0.000001243 0.000018112 5 1 -0.000028326 -0.000053027 -0.000106213 6 6 0.000559097 0.000594947 -0.000116388 7 1 -0.000015437 -0.000020462 -0.000017457 8 1 0.000087695 -0.000054259 0.000044417 9 1 -0.000034675 -0.000002314 0.000015417 10 6 0.000220198 0.000806507 -0.000122589 11 1 -0.000000656 -0.000001541 -0.000017133 12 1 0.000015863 -0.000016563 0.000014788 13 1 -0.000073977 0.000052590 0.000047084 14 17 -0.013547172 -0.024307025 0.008318428 ------------------------------------------------------------------- Cartesian Forces: Max 0.024307025 RMS 0.006101469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029043988 RMS 0.003633005 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 27 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.02169 0.04808 Eigenvalues --- 0.05323 0.05327 0.05997 0.05999 0.06000 Eigenvalues --- 0.08172 0.08175 0.15732 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17189 0.22501 0.22507 0.29437 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34197 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36184 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.54477269D-05 EMin= 4.17196191D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00316623 RMS(Int)= 0.00001157 Iteration 2 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000799 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000799 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81950 -0.00041 0.00000 -0.00165 -0.00165 2.81785 R2 2.81963 -0.00041 0.00000 -0.00163 -0.00163 2.81800 R3 2.81951 -0.00042 0.00000 -0.00167 -0.00167 2.81783 R4 4.94352 -0.02904 0.00000 0.00000 -0.00000 4.94352 R5 2.06201 0.00001 0.00000 -0.00009 -0.00009 2.06192 R6 2.06203 0.00002 0.00000 -0.00006 -0.00006 2.06197 R7 2.08616 0.00000 0.00000 0.00036 0.00036 2.08652 R8 2.06205 0.00001 0.00000 -0.00007 -0.00007 2.06198 R9 2.08631 0.00000 0.00000 0.00036 0.00036 2.08667 R10 2.06202 0.00002 0.00000 -0.00006 -0.00006 2.06196 R11 2.06207 0.00001 0.00000 -0.00008 -0.00008 2.06199 R12 2.06205 0.00001 0.00000 -0.00008 -0.00008 2.06197 R13 2.08611 -0.00000 0.00000 0.00032 0.00032 2.08643 A1 2.05921 0.00003 0.00000 0.00215 0.00211 2.06133 A2 2.05898 0.00007 0.00000 0.00226 0.00223 2.06121 A3 1.71443 -0.00010 0.00000 -0.00453 -0.00453 1.70990 A4 2.05814 0.00004 0.00000 0.00213 0.00209 2.06023 A5 1.71557 -0.00008 0.00000 -0.00419 -0.00418 1.71139 A6 1.71625 -0.00012 0.00000 -0.00478 -0.00477 1.71148 A7 1.95471 0.00005 0.00000 0.00028 0.00028 1.95499 A8 1.95425 0.00003 0.00000 0.00019 0.00019 1.95444 A9 1.86759 -0.00018 0.00000 -0.00064 -0.00064 1.86696 A10 1.91825 -0.00001 0.00000 0.00064 0.00064 1.91889 A11 1.88287 0.00005 0.00000 -0.00029 -0.00029 1.88258 A12 1.88266 0.00005 0.00000 -0.00026 -0.00026 1.88240 A13 1.95406 0.00005 0.00000 0.00028 0.00028 1.95434 A14 1.86735 -0.00019 0.00000 -0.00066 -0.00066 1.86669 A15 1.95492 0.00005 0.00000 0.00030 0.00030 1.95522 A16 1.88249 0.00004 0.00000 -0.00036 -0.00036 1.88213 A17 1.91811 -0.00001 0.00000 0.00066 0.00066 1.91877 A18 1.88343 0.00005 0.00000 -0.00031 -0.00031 1.88312 A19 1.95492 0.00003 0.00000 0.00019 0.00019 1.95511 A20 1.95491 0.00005 0.00000 0.00028 0.00028 1.95519 A21 1.86700 -0.00018 0.00000 -0.00058 -0.00058 1.86642 A22 1.91833 -0.00000 0.00000 0.00064 0.00064 1.91898 A23 1.88256 0.00005 0.00000 -0.00034 -0.00034 1.88222 A24 1.88254 0.00005 0.00000 -0.00028 -0.00028 1.88226 D1 -2.90302 0.00013 0.00000 0.00646 0.00646 -2.89656 D2 -0.73909 0.00018 0.00000 0.00766 0.00766 -0.73143 D3 1.32028 0.00015 0.00000 0.00705 0.00706 1.32733 D4 0.72799 -0.00019 0.00000 -0.00806 -0.00806 0.71993 D5 2.89192 -0.00014 0.00000 -0.00686 -0.00686 2.88506 D6 -1.33190 -0.00017 0.00000 -0.00746 -0.00746 -1.33936 D7 -1.08788 -0.00002 0.00000 -0.00047 -0.00047 -1.08835 D8 1.07605 0.00004 0.00000 0.00073 0.00073 1.07678 D9 3.13542 0.00001 0.00000 0.00012 0.00012 3.13554 D10 2.88860 -0.00013 0.00000 -0.00637 -0.00637 2.88223 D11 -1.33568 -0.00016 0.00000 -0.00706 -0.00707 -1.34275 D12 0.72485 -0.00019 0.00000 -0.00768 -0.00768 0.71716 D13 -0.74217 0.00020 0.00000 0.00818 0.00818 -0.73399 D14 1.31673 0.00016 0.00000 0.00748 0.00748 1.32422 D15 -2.90592 0.00014 0.00000 0.00686 0.00687 -2.89906 D16 1.07412 0.00003 0.00000 0.00076 0.00076 1.07489 D17 3.13303 -0.00001 0.00000 0.00007 0.00007 3.13309 D18 -1.08963 -0.00004 0.00000 -0.00055 -0.00055 -1.09018 D19 -2.89793 0.00014 0.00000 0.00754 0.00754 -2.89039 D20 -0.73323 0.00019 0.00000 0.00874 0.00874 -0.72448 D21 1.32600 0.00016 0.00000 0.00820 0.00820 1.33420 D22 0.73278 -0.00018 0.00000 -0.00697 -0.00697 0.72580 D23 2.89748 -0.00013 0.00000 -0.00577 -0.00577 2.89171 D24 -1.32648 -0.00015 0.00000 -0.00631 -0.00631 -1.33279 D25 -1.08312 -0.00003 0.00000 0.00010 0.00010 -1.08303 D26 1.08158 0.00002 0.00000 0.00130 0.00130 1.08288 D27 3.14081 -0.00000 0.00000 0.00076 0.00076 3.14157 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.010804 0.001800 NO RMS Displacement 0.003165 0.001200 NO Predicted change in Energy=-1.273678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126320 -0.226159 0.077559 2 6 0 -0.017018 -0.030417 1.551751 3 1 0 1.021580 -0.008251 1.885472 4 1 0 -0.533862 0.871508 1.883427 5 1 0 -0.507739 -0.896699 2.029105 6 6 0 -1.443265 0.037559 -0.570394 7 1 0 -1.355626 0.119343 -1.654942 8 1 0 -2.090866 -0.828657 -0.347736 9 1 0 -1.926099 0.929409 -0.167821 10 6 0 0.789512 -1.208509 -0.570296 11 1 0 0.807438 -1.097023 -1.655597 12 1 0 1.803780 -1.146142 -0.172840 13 1 0 0.397119 -2.214490 -0.339978 14 17 0 1.095207 1.962823 -0.670562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491141 0.000000 3 H 2.152605 1.091122 0.000000 4 H 2.152236 1.091148 1.787003 0.000000 5 H 2.098484 1.104138 1.774483 1.774390 0.000000 6 C 1.491220 2.557792 3.479776 2.746584 2.916409 7 H 2.152238 3.478100 4.266372 3.709596 3.914519 8 H 2.098409 2.923369 3.917603 3.208257 2.856623 9 H 2.152848 2.742770 3.712686 2.479777 3.189499 10 C 1.491132 2.557631 2.743223 3.478296 2.921810 11 H 2.152704 3.479145 3.710856 4.266015 3.917505 12 H 2.152755 2.744879 2.478564 3.709948 3.202172 13 H 2.098043 2.918959 3.195321 3.915819 2.857953 14 Cl 2.616000 3.185706 3.228601 3.219890 4.246705 6 7 8 9 10 6 C 0.000000 7 H 1.091153 0.000000 8 H 1.104216 1.774280 0.000000 9 H 1.091141 1.786946 1.774912 0.000000 10 C 2.556948 2.746136 2.913829 3.479543 0.000000 11 H 2.744195 2.481610 3.191031 3.713774 1.091159 12 H 3.478865 3.712132 3.911477 4.268481 1.091146 13 H 2.917505 3.201253 2.847922 3.912937 1.104091 14 Cl 3.187556 3.220870 4.248251 3.232489 3.187609 11 12 13 14 11 H 0.000000 12 H 1.787086 0.000000 13 H 1.774245 1.774260 0.000000 14 Cl 3.227346 3.227300 4.248124 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4152188 2.1817619 2.1813264 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 220.5256494196 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.126320 -0.226159 0.077559 2 C 2 1.9255 1.100 -0.017018 -0.030417 1.551751 3 H 3 1.4430 1.100 1.021580 -0.008251 1.885472 4 H 4 1.4430 1.100 -0.533862 0.871508 1.883427 5 H 5 1.4430 1.100 -0.507739 -0.896699 2.029105 6 C 6 1.9255 1.100 -1.443265 0.037559 -0.570394 7 H 7 1.4430 1.100 -1.355626 0.119343 -1.654942 8 H 8 1.4430 1.100 -2.090866 -0.828657 -0.347736 9 H 9 1.4430 1.100 -1.926099 0.929409 -0.167821 10 C 10 1.9255 1.100 0.789512 -1.208509 -0.570296 11 H 11 1.4430 1.100 0.807438 -1.097023 -1.655597 12 H 12 1.4430 1.100 1.803780 -1.146142 -0.172840 13 H 13 1.4430 1.100 0.397119 -2.214490 -0.339978 14 Cl 14 1.9735 1.100 1.095207 1.962823 -0.670562 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.89D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.002189 -0.004313 0.001457 Rot= 1.000000 0.000015 0.000006 0.000049 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4071675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 829 113. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1153 190. Error on total polarization charges = 0.00595 SCF Done: E(RB3LYP) = -618.024118297 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013327968 0.023888832 -0.008162537 2 6 -0.000002181 -0.000000678 0.000002386 3 1 -0.000005330 -0.000006118 0.000004625 4 1 -0.000010629 -0.000010685 0.000005869 5 1 -0.000002503 -0.000012156 -0.000005897 6 6 0.000001592 0.000003612 -0.000005593 7 1 0.000001724 0.000003735 -0.000002229 8 1 0.000005144 -0.000002981 -0.000007089 9 1 -0.000004512 -0.000005756 0.000002629 10 6 0.000016576 0.000015192 -0.000006620 11 1 0.000008154 0.000013842 -0.000003256 12 1 0.000004081 0.000008540 0.000000625 13 1 0.000006135 0.000005000 -0.000009433 14 17 -0.013346220 -0.023900378 0.008186520 ------------------------------------------------------------------- Cartesian Forces: Max 0.023900378 RMS 0.006232229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028572161 RMS 0.003571521 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 27 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-05 DEPred=-1.27D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 5.0454D-01 9.7223D-02 Trust test= 1.01D+00 RLast= 3.24D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.02145 0.04801 Eigenvalues --- 0.05319 0.05323 0.06002 0.06003 0.06004 Eigenvalues --- 0.08196 0.08201 0.15727 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17178 0.22624 0.22632 0.29457 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34197 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36185 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.17082345D-03 Quartic linear search produced a step of 0.01113. Iteration 1 RMS(Cart)= 0.00008515 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81785 0.00000 -0.00002 0.00002 -0.00000 2.81785 R2 2.81800 0.00000 -0.00002 0.00002 0.00000 2.81800 R3 2.81783 0.00000 -0.00002 0.00002 0.00000 2.81784 R4 4.94352 -0.02857 -0.00000 0.00000 0.00000 4.94352 R5 2.06192 0.00000 -0.00000 0.00000 -0.00000 2.06192 R6 2.06197 0.00000 -0.00000 0.00000 0.00000 2.06197 R7 2.08652 -0.00000 0.00000 -0.00000 0.00000 2.08652 R8 2.06198 0.00000 -0.00000 0.00000 0.00000 2.06198 R9 2.08667 -0.00000 0.00000 -0.00001 -0.00000 2.08666 R10 2.06196 0.00000 -0.00000 -0.00000 -0.00000 2.06196 R11 2.06199 0.00000 -0.00000 0.00000 0.00000 2.06199 R12 2.06197 -0.00000 -0.00000 -0.00000 -0.00000 2.06197 R13 2.08643 0.00000 0.00000 0.00000 0.00001 2.08644 A1 2.06133 -0.00000 0.00002 -0.00001 0.00001 2.06134 A2 2.06121 0.00000 0.00002 0.00001 0.00003 2.06124 A3 1.70990 -0.00000 -0.00005 0.00000 -0.00005 1.70985 A4 2.06023 0.00000 0.00002 0.00001 0.00003 2.06026 A5 1.71139 0.00000 -0.00005 0.00002 -0.00003 1.71137 A6 1.71148 -0.00000 -0.00005 -0.00003 -0.00009 1.71139 A7 1.95499 -0.00000 0.00000 -0.00001 -0.00000 1.95499 A8 1.95444 0.00000 0.00000 0.00000 0.00000 1.95444 A9 1.86696 -0.00000 -0.00001 0.00000 -0.00001 1.86695 A10 1.91889 0.00000 0.00001 0.00001 0.00001 1.91890 A11 1.88258 0.00000 -0.00000 -0.00000 -0.00001 1.88257 A12 1.88240 0.00000 -0.00000 -0.00000 -0.00000 1.88240 A13 1.95434 0.00000 0.00000 0.00002 0.00002 1.95436 A14 1.86669 -0.00000 -0.00001 -0.00000 -0.00001 1.86668 A15 1.95522 -0.00000 0.00000 -0.00001 -0.00000 1.95522 A16 1.88213 -0.00000 -0.00000 -0.00000 -0.00001 1.88212 A17 1.91877 -0.00000 0.00001 0.00001 0.00001 1.91878 A18 1.88312 -0.00000 -0.00000 -0.00001 -0.00002 1.88310 A19 1.95511 0.00000 0.00000 -0.00000 -0.00000 1.95510 A20 1.95519 0.00000 0.00000 0.00001 0.00001 1.95520 A21 1.86642 -0.00000 -0.00001 -0.00001 -0.00002 1.86641 A22 1.91898 -0.00000 0.00001 0.00000 0.00001 1.91899 A23 1.88222 0.00000 -0.00000 -0.00000 -0.00001 1.88221 A24 1.88226 0.00000 -0.00000 0.00001 0.00001 1.88227 D1 -2.89656 0.00000 0.00007 0.00001 0.00008 -2.89648 D2 -0.73143 0.00000 0.00009 0.00002 0.00010 -0.73133 D3 1.32733 0.00000 0.00008 0.00002 0.00010 1.32743 D4 0.71993 -0.00000 -0.00009 -0.00000 -0.00009 0.71984 D5 2.88506 -0.00000 -0.00008 0.00000 -0.00007 2.88499 D6 -1.33936 -0.00000 -0.00008 0.00000 -0.00008 -1.33944 D7 -1.08835 0.00000 -0.00001 0.00004 0.00003 -1.08832 D8 1.07678 0.00000 0.00001 0.00004 0.00005 1.07683 D9 3.13554 0.00000 0.00000 0.00004 0.00004 3.13559 D10 2.88223 -0.00000 -0.00007 0.00012 0.00005 2.88228 D11 -1.34275 -0.00000 -0.00008 0.00013 0.00005 -1.34270 D12 0.71716 -0.00000 -0.00009 0.00011 0.00002 0.71718 D13 -0.73399 0.00000 0.00009 0.00014 0.00023 -0.73376 D14 1.32422 0.00000 0.00008 0.00014 0.00023 1.32444 D15 -2.89906 0.00000 0.00008 0.00012 0.00020 -2.89886 D16 1.07489 -0.00000 0.00001 0.00011 0.00012 1.07501 D17 3.13309 -0.00000 0.00000 0.00012 0.00012 3.13321 D18 -1.09018 -0.00000 -0.00001 0.00009 0.00009 -1.09009 D19 -2.89039 0.00000 0.00008 0.00012 0.00020 -2.89019 D20 -0.72448 0.00000 0.00010 0.00012 0.00022 -0.72426 D21 1.33420 0.00000 0.00009 0.00013 0.00022 1.33442 D22 0.72580 -0.00000 -0.00008 0.00011 0.00003 0.72583 D23 2.89171 -0.00000 -0.00006 0.00011 0.00005 2.89176 D24 -1.33279 -0.00000 -0.00007 0.00012 0.00005 -1.33274 D25 -1.08303 -0.00000 0.00000 0.00010 0.00010 -1.08292 D26 1.08288 0.00000 0.00001 0.00011 0.00012 1.08300 D27 3.14157 0.00000 0.00001 0.00011 0.00012 -3.14150 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000301 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-2.585620D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4911 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4912 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4911 -DE/DX = 0.0 ! ! R4 R(1,14) 2.616 -DE/DX = -0.0286 ! ! R5 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0911 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1041 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1042 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0911 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0912 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0911 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1041 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1053 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.0988 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.9702 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.0428 -DE/DX = 0.0 ! ! A5 A(6,1,14) 98.0555 -DE/DX = 0.0 ! ! A6 A(10,1,14) 98.0604 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0128 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.981 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.9687 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.9443 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8637 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8536 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.9752 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.9534 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.0258 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.8379 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9374 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.8948 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0193 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.0242 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.9382 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.9493 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.8434 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.8456 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -165.9608 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -41.9079 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 76.0506 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 41.2488 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 165.3017 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -76.7398 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.358 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.6949 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.6535 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 165.1395 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -76.9338 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 41.0904 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -42.0547 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 75.8719 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -166.1039 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.5864 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.5131 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.4627 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -165.6071 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -41.5098 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 76.4443 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 41.5854 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 165.6827 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -76.3633 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.0529 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.0444 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -180.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127289 -0.227895 0.078152 2 6 0 -0.017956 -0.032085 1.552332 3 1 0 1.020650 -0.009890 1.886026 4 1 0 -0.534820 0.869838 1.883986 5 1 0 -0.508645 -0.898363 2.029731 6 6 0 -1.444217 0.035875 -0.569818 7 1 0 -1.356602 0.117544 -1.654378 8 1 0 -2.091882 -0.830266 -0.347062 9 1 0 -1.926980 0.927791 -0.167308 10 6 0 0.788604 -1.210166 -0.569740 11 1 0 0.806608 -1.098563 -1.655029 12 1 0 1.802839 -1.147848 -0.172196 13 1 0 0.396181 -2.216172 -0.339566 14 17 0 1.107349 1.984494 -0.677983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491141 0.000000 3 H 2.152604 1.091122 0.000000 4 H 2.152240 1.091150 1.787012 0.000000 5 H 2.098481 1.104139 1.774480 1.774390 0.000000 6 C 1.491221 2.557804 3.479776 2.746571 2.916463 7 H 2.152254 3.478124 4.266384 3.709621 3.914557 8 H 2.098400 2.923347 3.917596 3.208172 2.856646 9 H 2.152846 2.742790 3.712674 2.479773 3.189592 10 C 1.491134 2.557656 2.743228 3.478310 2.921871 11 H 2.152706 3.479144 3.710808 4.265988 3.917579 12 H 2.152762 2.744853 2.478517 3.709931 3.202138 13 H 2.098036 2.919079 3.195451 3.915916 2.858128 14 Cl 2.644000 3.210484 3.249496 3.240811 4.272472 6 7 8 9 10 6 C 0.000000 7 H 1.091153 0.000000 8 H 1.104215 1.774276 0.000000 9 H 1.091140 1.786955 1.774899 0.000000 10 C 2.556973 2.746117 2.913951 3.479541 0.000000 11 H 2.744239 2.481611 3.191239 3.713748 1.091160 12 H 3.478890 3.712162 3.911558 4.268471 1.091145 13 H 2.917498 3.201126 2.848025 3.912959 1.104094 14 Cl 3.212367 3.241898 4.274045 3.253392 3.212346 11 12 13 14 11 H 0.000000 12 H 1.787091 0.000000 13 H 1.774244 1.774265 0.000000 14 Cl 3.248123 3.248244 4.273860 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4151521 2.1501719 2.1497530 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 219.7687480571 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.127289 -0.227895 0.078152 2 C 2 1.9255 1.100 -0.017956 -0.032085 1.552332 3 H 3 1.4430 1.100 1.020650 -0.009890 1.886026 4 H 4 1.4430 1.100 -0.534820 0.869838 1.883986 5 H 5 1.4430 1.100 -0.508645 -0.898363 2.029731 6 C 6 1.9255 1.100 -1.444217 0.035875 -0.569818 7 H 7 1.4430 1.100 -1.356602 0.117544 -1.654378 8 H 8 1.4430 1.100 -2.091882 -0.830266 -0.347062 9 H 9 1.4430 1.100 -1.926980 0.927791 -0.167308 10 C 10 1.9255 1.100 0.788604 -1.210166 -0.569740 11 H 11 1.4430 1.100 0.806608 -1.098563 -1.655029 12 H 12 1.4430 1.100 1.802839 -1.147848 -0.172196 13 H 13 1.4430 1.100 0.396181 -2.216172 -0.339566 14 Cl 14 1.9735 1.100 1.107349 1.984494 -0.677983 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.91D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006625 0.011834 -0.004051 Rot= 1.000000 0.000001 0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4085667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 865 382. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1165 1119. Error on total polarization charges = 0.00598 SCF Done: E(RB3LYP) = -618.022605345 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012348770 0.022129035 -0.007561879 2 6 0.000327205 0.000575402 -0.000428842 3 1 0.000004619 -0.000019235 0.000022114 4 1 -0.000029305 -0.000001258 0.000019124 5 1 -0.000025224 -0.000050369 -0.000100581 6 6 0.000542752 0.000571850 -0.000107894 7 1 -0.000013750 -0.000019773 -0.000016728 8 1 0.000082736 -0.000051370 0.000043078 9 1 -0.000036203 -0.000000580 0.000017355 10 6 0.000206305 0.000776865 -0.000116116 11 1 -0.000004160 -0.000000953 -0.000016991 12 1 0.000016889 -0.000016834 0.000014155 13 1 -0.000069904 0.000050648 0.000043650 14 17 -0.013350731 -0.023943428 0.008189555 ------------------------------------------------------------------- Cartesian Forces: Max 0.023943428 RMS 0.006015697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028611158 RMS 0.003578745 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 28 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.02144 0.04800 Eigenvalues --- 0.05319 0.05322 0.06002 0.06003 0.06004 Eigenvalues --- 0.08196 0.08201 0.15727 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17178 0.22625 0.22633 0.29457 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34197 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36185 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38257102D-05 EMin= 4.17082391D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00308999 RMS(Int)= 0.00001091 Iteration 2 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000752 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81785 -0.00040 0.00000 -0.00157 -0.00157 2.81628 R2 2.81800 -0.00039 0.00000 -0.00157 -0.00157 2.81643 R3 2.81784 -0.00041 0.00000 -0.00160 -0.00160 2.81623 R4 4.99644 -0.02861 0.00000 0.00000 0.00000 4.99644 R5 2.06192 0.00001 0.00000 -0.00008 -0.00008 2.06185 R6 2.06197 0.00002 0.00000 -0.00005 -0.00005 2.06192 R7 2.08652 0.00000 0.00000 0.00035 0.00035 2.08687 R8 2.06198 0.00001 0.00000 -0.00007 -0.00007 2.06191 R9 2.08666 0.00000 0.00000 0.00034 0.00034 2.08701 R10 2.06196 0.00002 0.00000 -0.00005 -0.00005 2.06190 R11 2.06199 0.00001 0.00000 -0.00008 -0.00008 2.06192 R12 2.06197 0.00002 0.00000 -0.00007 -0.00007 2.06189 R13 2.08644 -0.00001 0.00000 0.00031 0.00031 2.08674 A1 2.06134 0.00003 0.00000 0.00202 0.00199 2.06333 A2 2.06124 0.00006 0.00000 0.00214 0.00211 2.06335 A3 1.70985 -0.00009 0.00000 -0.00435 -0.00434 1.70551 A4 2.06026 0.00004 0.00000 0.00200 0.00197 2.06223 A5 1.71137 -0.00008 0.00000 -0.00406 -0.00405 1.70731 A6 1.71139 -0.00012 0.00000 -0.00470 -0.00469 1.70670 A7 1.95499 0.00005 0.00000 0.00026 0.00026 1.95525 A8 1.95444 0.00003 0.00000 0.00019 0.00019 1.95463 A9 1.86695 -0.00018 0.00000 -0.00060 -0.00060 1.86635 A10 1.91890 -0.00001 0.00000 0.00061 0.00061 1.91952 A11 1.88257 0.00005 0.00000 -0.00028 -0.00028 1.88229 A12 1.88240 0.00005 0.00000 -0.00026 -0.00026 1.88213 A13 1.95436 0.00004 0.00000 0.00025 0.00025 1.95461 A14 1.86668 -0.00018 0.00000 -0.00061 -0.00061 1.86606 A15 1.95522 0.00005 0.00000 0.00030 0.00030 1.95551 A16 1.88212 0.00004 0.00000 -0.00036 -0.00036 1.88176 A17 1.91878 -0.00001 0.00000 0.00065 0.00065 1.91943 A18 1.88310 0.00005 0.00000 -0.00032 -0.00032 1.88278 A19 1.95510 0.00003 0.00000 0.00015 0.00015 1.95525 A20 1.95520 0.00004 0.00000 0.00027 0.00027 1.95547 A21 1.86641 -0.00017 0.00000 -0.00053 -0.00053 1.86588 A22 1.91899 -0.00000 0.00000 0.00063 0.00063 1.91961 A23 1.88221 0.00005 0.00000 -0.00033 -0.00033 1.88188 A24 1.88227 0.00004 0.00000 -0.00026 -0.00026 1.88200 D1 -2.89648 0.00012 0.00000 0.00654 0.00654 -2.88994 D2 -0.73133 0.00018 0.00000 0.00769 0.00769 -0.72364 D3 1.32743 0.00015 0.00000 0.00710 0.00711 1.33454 D4 0.71984 -0.00019 0.00000 -0.00762 -0.00762 0.71222 D5 2.88499 -0.00013 0.00000 -0.00647 -0.00647 2.87852 D6 -1.33944 -0.00016 0.00000 -0.00705 -0.00705 -1.34649 D7 -1.08832 -0.00001 0.00000 -0.00019 -0.00019 -1.08851 D8 1.07683 0.00004 0.00000 0.00096 0.00096 1.07779 D9 3.13559 0.00001 0.00000 0.00038 0.00038 3.13597 D10 2.88228 -0.00012 0.00000 -0.00622 -0.00622 2.87606 D11 -1.34270 -0.00016 0.00000 -0.00689 -0.00689 -1.34959 D12 0.71718 -0.00018 0.00000 -0.00749 -0.00749 0.70969 D13 -0.73376 0.00019 0.00000 0.00797 0.00797 -0.72580 D14 1.32444 0.00016 0.00000 0.00730 0.00730 1.33174 D15 -2.89886 0.00013 0.00000 0.00670 0.00670 -2.89217 D16 1.07501 0.00002 0.00000 0.00067 0.00067 1.07568 D17 3.13321 -0.00001 0.00000 0.00000 0.00000 3.13322 D18 -1.09009 -0.00004 0.00000 -0.00060 -0.00060 -1.09069 D19 -2.89019 0.00013 0.00000 0.00748 0.00748 -2.88271 D20 -0.72426 0.00018 0.00000 0.00863 0.00863 -0.71563 D21 1.33442 0.00016 0.00000 0.00813 0.00813 1.34256 D22 0.72583 -0.00018 0.00000 -0.00667 -0.00667 0.71916 D23 2.89176 -0.00012 0.00000 -0.00552 -0.00553 2.88623 D24 -1.33274 -0.00015 0.00000 -0.00602 -0.00602 -1.33876 D25 -1.08292 -0.00003 0.00000 0.00025 0.00025 -1.08267 D26 1.08300 0.00002 0.00000 0.00140 0.00140 1.08440 D27 -3.14150 -0.00000 0.00000 0.00090 0.00090 -3.14059 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.010665 0.001800 NO RMS Displacement 0.003089 0.001200 NO Predicted change in Energy=-1.192435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130264 -0.233175 0.080012 2 6 0 -0.017837 -0.031770 1.552363 3 1 0 1.021348 -0.008675 1.884058 4 1 0 -0.534539 0.870981 1.881914 5 1 0 -0.507589 -0.896659 2.033652 6 6 0 -1.444265 0.035921 -0.569798 7 1 0 -1.354665 0.117906 -1.654136 8 1 0 -2.095063 -0.828578 -0.348900 9 1 0 -1.925109 0.928691 -0.166960 10 6 0 0.788758 -1.209898 -0.569880 11 1 0 0.806774 -1.095446 -1.654831 12 1 0 1.802439 -1.146065 -0.171269 13 1 0 0.398953 -2.217790 -0.342750 14 17 0 1.104900 1.978850 -0.676328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490309 0.000000 3 H 2.152020 1.091082 0.000000 4 H 2.151615 1.091121 1.787340 0.000000 5 H 2.097450 1.104323 1.774413 1.774346 0.000000 6 C 1.490391 2.557899 3.478886 2.745145 2.919764 7 H 2.151671 3.477233 4.263834 3.707207 3.917482 8 H 2.097356 2.926529 3.920504 3.209403 2.863785 9 H 2.152300 2.741577 3.710382 2.476873 3.191232 10 C 1.490285 2.557830 2.742051 3.477422 2.925238 11 H 2.152030 3.478144 3.708213 4.263159 3.920711 12 H 2.152174 2.743349 2.475505 3.707493 3.203141 13 H 2.097021 2.922987 3.197849 3.919317 2.866094 14 Cl 2.644000 3.204715 3.242347 3.234152 4.267630 6 7 8 9 10 6 C 0.000000 7 H 1.091118 0.000000 8 H 1.104396 1.774164 0.000000 9 H 1.091113 1.787308 1.774818 0.000000 10 C 2.557041 2.744620 2.917303 3.478646 0.000000 11 H 2.743076 2.478718 3.193326 3.711344 1.091120 12 H 3.478075 3.709963 3.914443 4.266057 1.091107 13 H 2.920311 3.201622 2.854831 3.915674 1.104257 14 Cl 3.206956 3.235535 4.269499 3.247037 3.206149 11 12 13 14 11 H 0.000000 12 H 1.787419 0.000000 13 H 1.774128 1.774196 0.000000 14 Cl 3.240007 3.241410 4.268656 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4146423 2.1563594 2.1559050 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 219.9232412799 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.130264 -0.233175 0.080012 2 C 2 1.9255 1.100 -0.017837 -0.031770 1.552363 3 H 3 1.4430 1.100 1.021348 -0.008675 1.884058 4 H 4 1.4430 1.100 -0.534539 0.870981 1.881914 5 H 5 1.4430 1.100 -0.507589 -0.896659 2.033652 6 C 6 1.9255 1.100 -1.444265 0.035921 -0.569798 7 H 7 1.4430 1.100 -1.354665 0.117906 -1.654136 8 H 8 1.4430 1.100 -2.095063 -0.828578 -0.348900 9 H 9 1.4430 1.100 -1.925109 0.928691 -0.166960 10 C 10 1.9255 1.100 0.788758 -1.209898 -0.569880 11 H 11 1.4430 1.100 0.806774 -1.095446 -1.654831 12 H 12 1.4430 1.100 1.802439 -1.146065 -0.171269 13 H 13 1.4430 1.100 0.398953 -2.217790 -0.342750 14 Cl 14 1.9735 1.100 1.104900 1.978850 -0.676328 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.91D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.002098 -0.004221 0.001381 Rot= 1.000000 0.000030 0.000002 0.000062 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4092672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-15 for 883 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 883 640. Error on total polarization charges = 0.00597 SCF Done: E(RB3LYP) = -618.022617376 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013146737 0.023550340 -0.008047754 2 6 -0.000001182 -0.000000865 0.000001593 3 1 -0.000003896 -0.000006097 0.000003659 4 1 -0.000008210 -0.000009290 0.000005422 5 1 -0.000000057 -0.000011013 -0.000005225 6 6 0.000001158 0.000004665 -0.000004966 7 1 0.000000505 0.000003252 -0.000000988 8 1 0.000004729 -0.000002971 -0.000005898 9 1 -0.000003986 -0.000004882 0.000003503 10 6 0.000013741 0.000012639 -0.000006464 11 1 0.000006073 0.000011908 -0.000003567 12 1 0.000003506 0.000008085 -0.000000842 13 1 0.000005367 0.000004372 -0.000008905 14 17 -0.013164487 -0.023560143 0.008070431 ------------------------------------------------------------------- Cartesian Forces: Max 0.023560143 RMS 0.006144566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028169409 RMS 0.003521176 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 28 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.20D-05 DEPred=-1.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 5.0454D-01 9.4832D-02 Trust test= 1.01D+00 RLast= 3.16D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.02121 0.04794 Eigenvalues --- 0.05315 0.05318 0.06006 0.06007 0.06008 Eigenvalues --- 0.08219 0.08226 0.15723 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17168 0.22745 0.22753 0.29475 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34198 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36186 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.16982329D-03 Quartic linear search produced a step of 0.01059. Iteration 1 RMS(Cart)= 0.00005744 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81628 0.00000 -0.00002 0.00001 -0.00000 2.81627 R2 2.81643 0.00000 -0.00002 0.00002 0.00000 2.81643 R3 2.81623 0.00000 -0.00002 0.00002 0.00000 2.81624 R4 4.99644 -0.02817 0.00000 0.00000 0.00000 4.99644 R5 2.06185 0.00000 -0.00000 0.00000 -0.00000 2.06185 R6 2.06192 0.00000 -0.00000 0.00000 0.00000 2.06192 R7 2.08687 -0.00000 0.00000 -0.00000 0.00000 2.08687 R8 2.06191 0.00000 -0.00000 0.00000 0.00000 2.06191 R9 2.08701 -0.00000 0.00000 -0.00001 -0.00000 2.08700 R10 2.06190 0.00000 -0.00000 0.00000 -0.00000 2.06190 R11 2.06192 0.00000 -0.00000 0.00000 0.00000 2.06192 R12 2.06189 0.00000 -0.00000 -0.00000 -0.00000 2.06189 R13 2.08674 0.00000 0.00000 0.00000 0.00001 2.08675 A1 2.06333 -0.00000 0.00002 0.00000 0.00002 2.06335 A2 2.06335 0.00000 0.00002 0.00000 0.00002 2.06338 A3 1.70551 0.00000 -0.00005 0.00001 -0.00003 1.70548 A4 2.06223 0.00000 0.00002 0.00000 0.00002 2.06225 A5 1.70731 0.00000 -0.00004 0.00001 -0.00004 1.70728 A6 1.70670 -0.00000 -0.00005 -0.00003 -0.00008 1.70662 A7 1.95525 0.00000 0.00000 -0.00000 -0.00000 1.95525 A8 1.95463 0.00000 0.00000 0.00000 0.00001 1.95464 A9 1.86635 -0.00000 -0.00001 -0.00000 -0.00001 1.86635 A10 1.91952 0.00000 0.00001 0.00001 0.00001 1.91953 A11 1.88229 -0.00000 -0.00000 -0.00001 -0.00001 1.88227 A12 1.88213 0.00000 -0.00000 0.00000 0.00000 1.88214 A13 1.95461 0.00000 0.00000 0.00001 0.00002 1.95463 A14 1.86606 -0.00000 -0.00001 -0.00000 -0.00001 1.86605 A15 1.95551 -0.00000 0.00000 -0.00000 -0.00000 1.95551 A16 1.88176 -0.00000 -0.00000 -0.00001 -0.00001 1.88176 A17 1.91943 -0.00000 0.00001 0.00001 0.00001 1.91944 A18 1.88278 0.00000 -0.00000 -0.00001 -0.00001 1.88277 A19 1.95525 0.00000 0.00000 -0.00000 0.00000 1.95525 A20 1.95547 0.00000 0.00000 0.00000 0.00000 1.95548 A21 1.86588 -0.00000 -0.00001 -0.00000 -0.00001 1.86587 A22 1.91961 -0.00000 0.00001 -0.00000 0.00001 1.91962 A23 1.88188 0.00000 -0.00000 -0.00000 -0.00001 1.88187 A24 1.88200 0.00000 -0.00000 0.00001 0.00001 1.88201 D1 -2.88994 0.00000 0.00007 0.00002 0.00009 -2.88986 D2 -0.72364 0.00000 0.00008 0.00002 0.00011 -0.72353 D3 1.33454 0.00000 0.00008 0.00003 0.00011 1.33464 D4 0.71222 -0.00000 -0.00008 0.00000 -0.00008 0.71214 D5 2.87852 -0.00000 -0.00007 0.00001 -0.00006 2.87846 D6 -1.34649 -0.00000 -0.00007 0.00002 -0.00005 -1.34655 D7 -1.08851 0.00000 -0.00000 0.00003 0.00003 -1.08848 D8 1.07779 0.00000 0.00001 0.00004 0.00005 1.07784 D9 3.13597 0.00000 0.00000 0.00005 0.00005 3.13602 D10 2.87606 -0.00000 -0.00007 0.00007 0.00001 2.87607 D11 -1.34959 -0.00000 -0.00007 0.00007 -0.00000 -1.34959 D12 0.70969 -0.00000 -0.00008 0.00006 -0.00002 0.70967 D13 -0.72580 0.00000 0.00008 0.00009 0.00017 -0.72563 D14 1.33174 0.00000 0.00008 0.00008 0.00016 1.33190 D15 -2.89217 0.00000 0.00007 0.00007 0.00014 -2.89202 D16 1.07568 -0.00000 0.00001 0.00006 0.00006 1.07574 D17 3.13322 -0.00000 0.00000 0.00005 0.00005 3.13327 D18 -1.09069 -0.00000 -0.00001 0.00004 0.00003 -1.09066 D19 -2.88271 0.00000 0.00008 0.00006 0.00014 -2.88257 D20 -0.71563 0.00000 0.00009 0.00006 0.00015 -0.71548 D21 1.34256 0.00000 0.00009 0.00007 0.00016 1.34271 D22 0.71916 -0.00000 -0.00007 0.00005 -0.00002 0.71914 D23 2.88623 -0.00000 -0.00006 0.00005 -0.00001 2.88622 D24 -1.33876 -0.00000 -0.00006 0.00006 -0.00001 -1.33877 D25 -1.08267 -0.00000 0.00000 0.00006 0.00006 -1.08261 D26 1.08440 0.00000 0.00001 0.00006 0.00007 1.08447 D27 -3.14059 0.00000 0.00001 0.00007 0.00008 -3.14052 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-1.851080D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4903 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4904 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4903 -DE/DX = 0.0 ! ! R4 R(1,14) 2.644 -DE/DX = -0.0282 ! ! R5 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0911 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1043 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1044 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0911 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0911 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0911 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1043 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2199 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.2215 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.7186 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.1571 -DE/DX = 0.0 ! ! A5 A(6,1,14) 97.8218 -DE/DX = 0.0 ! ! A6 A(10,1,14) 97.7867 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0276 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.992 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.9342 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.9802 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.847 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8383 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.9909 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.9176 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.0426 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.8172 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9752 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.8755 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0278 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.0403 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.9068 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.9857 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.8238 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.8309 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -165.5814 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -41.4615 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 76.4633 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 40.8069 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 164.9268 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -77.1483 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.367 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.7529 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.6777 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 164.7862 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -77.3256 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 40.6623 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -41.5851 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 76.3031 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -165.7089 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.6319 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.5201 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.492 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -165.1669 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -41.0028 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 76.9229 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 41.2048 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 165.3689 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -76.7054 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.0327 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.1314 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131234 -0.234903 0.080609 2 6 0 -0.018775 -0.033440 1.552948 3 1 0 1.020417 -0.010318 1.884616 4 1 0 -0.535499 0.869306 1.882485 5 1 0 -0.508486 -0.898332 2.034276 6 6 0 -1.445212 0.034248 -0.569227 7 1 0 -1.355616 0.116166 -1.653571 8 1 0 -2.096060 -0.830201 -0.348286 9 1 0 -1.926008 0.927059 -0.166424 10 6 0 0.787840 -1.211560 -0.569316 11 1 0 0.805897 -1.097032 -1.654259 12 1 0 1.801501 -1.147741 -0.170654 13 1 0 0.398032 -2.219476 -0.342280 14 17 0 1.117044 2.000519 -0.683770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490308 0.000000 3 H 2.152018 1.091082 0.000000 4 H 2.151619 1.091122 1.787349 0.000000 5 H 2.097444 1.104323 1.774404 1.774349 0.000000 6 C 1.490392 2.557916 3.478888 2.745140 2.919827 7 H 2.151683 3.477253 4.263836 3.707223 3.917531 8 H 2.097348 2.926538 3.920521 3.209363 2.863849 9 H 2.152300 2.741594 3.710372 2.476869 3.191316 10 C 1.490288 2.557850 2.742054 3.477435 2.925280 11 H 2.152033 3.478145 3.708181 4.263143 3.920762 12 H 2.152178 2.743333 2.475472 3.707482 3.203117 13 H 2.097018 2.923075 3.197938 3.919392 2.866219 14 Cl 2.672000 3.229548 3.263343 3.255181 4.293420 6 7 8 9 10 6 C 0.000000 7 H 1.091118 0.000000 8 H 1.104395 1.774157 0.000000 9 H 1.091113 1.787316 1.774811 0.000000 10 C 2.557061 2.744607 2.917390 3.478647 0.000000 11 H 2.743097 2.478707 3.193449 3.711321 1.091121 12 H 3.478089 3.709971 3.914506 4.266044 1.091106 13 H 2.920330 3.201560 2.854928 3.915708 1.104259 14 Cl 3.231795 3.256586 4.295295 3.268046 3.230933 11 12 13 14 11 H 0.000000 12 H 1.787423 0.000000 13 H 1.774126 1.774202 0.000000 14 Cl 3.260903 3.262408 4.294409 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4145813 2.1252482 2.1248075 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 219.1757332799 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.131234 -0.234903 0.080609 2 C 2 1.9255 1.100 -0.018775 -0.033440 1.552948 3 H 3 1.4430 1.100 1.020417 -0.010318 1.884616 4 H 4 1.4430 1.100 -0.535499 0.869306 1.882485 5 H 5 1.4430 1.100 -0.508486 -0.898332 2.034276 6 C 6 1.9255 1.100 -1.445212 0.034248 -0.569227 7 H 7 1.4430 1.100 -1.355616 0.116166 -1.653571 8 H 8 1.4430 1.100 -2.096060 -0.830201 -0.348286 9 H 9 1.4430 1.100 -1.926008 0.927059 -0.166424 10 C 10 1.9255 1.100 0.787840 -1.211560 -0.569316 11 H 11 1.4430 1.100 0.805897 -1.097032 -1.654259 12 H 12 1.4430 1.100 1.801501 -1.147741 -0.170654 13 H 13 1.4430 1.100 0.398032 -2.219476 -0.342280 14 Cl 14 1.9735 1.100 1.117044 2.000519 -0.683770 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.94D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006625 0.011836 -0.004057 Rot= 1.000000 0.000003 -0.000000 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4113723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 834 118. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1151 1129. Error on total polarization charges = 0.00602 SCF Done: E(RB3LYP) = -618.021126640 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012189375 0.021830417 -0.007461973 2 6 0.000311921 0.000549523 -0.000417682 3 1 0.000009486 -0.000016321 0.000020076 4 1 -0.000028191 -0.000001650 0.000020018 5 1 -0.000022064 -0.000047098 -0.000094828 6 6 0.000525602 0.000548916 -0.000099552 7 1 -0.000010882 -0.000017695 -0.000016127 8 1 0.000077922 -0.000048403 0.000041962 9 1 -0.000038488 0.000000138 0.000019792 10 6 0.000192851 0.000746673 -0.000109785 11 1 -0.000007074 0.000001109 -0.000017477 12 1 0.000017793 -0.000019555 0.000013683 13 1 -0.000066632 0.000048405 0.000041260 14 17 -0.013151621 -0.023574460 0.008060636 ------------------------------------------------------------------- Cartesian Forces: Max 0.023574460 RMS 0.005928798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028172575 RMS 0.003523772 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 29 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.02121 0.04794 Eigenvalues --- 0.05315 0.05318 0.06006 0.06007 0.06008 Eigenvalues --- 0.08219 0.08226 0.15723 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17168 0.22746 0.22754 0.29475 0.29766 Eigenvalues --- 0.29768 0.34018 0.34018 0.34198 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.36186 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.22194017D-05 EMin= 4.16982377D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00301351 RMS(Int)= 0.00001026 Iteration 2 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81627 -0.00038 0.00000 -0.00151 -0.00151 2.81477 R2 2.81643 -0.00038 0.00000 -0.00150 -0.00150 2.81493 R3 2.81624 -0.00039 0.00000 -0.00153 -0.00153 2.81470 R4 5.04935 -0.02817 0.00000 0.00000 0.00000 5.04935 R5 2.06185 0.00002 0.00000 -0.00006 -0.00006 2.06178 R6 2.06192 0.00002 0.00000 -0.00005 -0.00005 2.06187 R7 2.08687 0.00000 0.00000 0.00033 0.00033 2.08720 R8 2.06191 0.00001 0.00000 -0.00006 -0.00006 2.06185 R9 2.08700 -0.00000 0.00000 0.00033 0.00033 2.08733 R10 2.06190 0.00002 0.00000 -0.00004 -0.00004 2.06186 R11 2.06192 0.00001 0.00000 -0.00007 -0.00007 2.06185 R12 2.06189 0.00002 0.00000 -0.00006 -0.00006 2.06183 R13 2.08675 -0.00001 0.00000 0.00030 0.00030 2.08705 A1 2.06335 0.00003 0.00000 0.00191 0.00187 2.06522 A2 2.06338 0.00006 0.00000 0.00202 0.00199 2.06537 A3 1.70548 -0.00009 0.00000 -0.00416 -0.00415 1.70133 A4 2.06225 0.00003 0.00000 0.00187 0.00183 2.06409 A5 1.70728 -0.00008 0.00000 -0.00394 -0.00393 1.70335 A6 1.70662 -0.00011 0.00000 -0.00460 -0.00460 1.70202 A7 1.95525 0.00004 0.00000 0.00024 0.00024 1.95548 A8 1.95464 0.00003 0.00000 0.00019 0.00019 1.95483 A9 1.86635 -0.00017 0.00000 -0.00055 -0.00055 1.86580 A10 1.91953 -0.00001 0.00000 0.00059 0.00059 1.92012 A11 1.88227 0.00005 0.00000 -0.00028 -0.00028 1.88199 A12 1.88214 0.00005 0.00000 -0.00026 -0.00026 1.88187 A13 1.95463 0.00003 0.00000 0.00022 0.00022 1.95484 A14 1.86605 -0.00017 0.00000 -0.00057 -0.00057 1.86548 A15 1.95551 0.00005 0.00000 0.00030 0.00030 1.95581 A16 1.88176 0.00004 0.00000 -0.00034 -0.00034 1.88141 A17 1.91944 -0.00001 0.00000 0.00063 0.00063 1.92008 A18 1.88277 0.00004 0.00000 -0.00033 -0.00033 1.88245 A19 1.95525 0.00002 0.00000 0.00011 0.00011 1.95536 A20 1.95548 0.00005 0.00000 0.00028 0.00028 1.95575 A21 1.86587 -0.00016 0.00000 -0.00049 -0.00049 1.86537 A22 1.91962 -0.00000 0.00000 0.00061 0.00061 1.92023 A23 1.88187 0.00005 0.00000 -0.00032 -0.00032 1.88155 A24 1.88201 0.00004 0.00000 -0.00026 -0.00026 1.88175 D1 -2.88986 0.00012 0.00000 0.00662 0.00662 -2.88323 D2 -0.72353 0.00017 0.00000 0.00773 0.00773 -0.71580 D3 1.33464 0.00014 0.00000 0.00717 0.00717 1.34182 D4 0.71214 -0.00018 0.00000 -0.00714 -0.00714 0.70500 D5 2.87846 -0.00013 0.00000 -0.00603 -0.00603 2.87243 D6 -1.34655 -0.00015 0.00000 -0.00659 -0.00659 -1.35314 D7 -1.08848 -0.00001 0.00000 0.00011 0.00011 -1.08836 D8 1.07784 0.00004 0.00000 0.00122 0.00122 1.07907 D9 3.13602 0.00001 0.00000 0.00067 0.00067 3.13669 D10 2.87607 -0.00012 0.00000 -0.00624 -0.00624 2.86983 D11 -1.34959 -0.00015 0.00000 -0.00689 -0.00689 -1.35648 D12 0.70967 -0.00018 0.00000 -0.00747 -0.00748 0.70219 D13 -0.72563 0.00019 0.00000 0.00755 0.00755 -0.71807 D14 1.33190 0.00015 0.00000 0.00690 0.00690 1.33880 D15 -2.89202 0.00013 0.00000 0.00632 0.00632 -2.88570 D16 1.07574 0.00002 0.00000 0.00039 0.00039 1.07613 D17 3.13327 -0.00001 0.00000 -0.00026 -0.00026 3.13301 D18 -1.09066 -0.00004 0.00000 -0.00084 -0.00084 -1.09150 D19 -2.88257 0.00013 0.00000 0.00746 0.00746 -2.87510 D20 -0.71548 0.00018 0.00000 0.00856 0.00856 -0.70692 D21 1.34271 0.00015 0.00000 0.00810 0.00810 1.35081 D22 0.71914 -0.00017 0.00000 -0.00630 -0.00630 0.71283 D23 2.88622 -0.00012 0.00000 -0.00520 -0.00521 2.88102 D24 -1.33877 -0.00014 0.00000 -0.00567 -0.00567 -1.34444 D25 -1.08261 -0.00002 0.00000 0.00047 0.00047 -1.08215 D26 1.08447 0.00002 0.00000 0.00157 0.00157 1.08604 D27 -3.14052 0.00000 0.00000 0.00110 0.00110 -3.13942 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.010536 0.001800 NO RMS Displacement 0.003013 0.001200 NO Predicted change in Energy=-1.111982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134120 -0.240007 0.082432 2 6 0 -0.018659 -0.033109 1.552977 3 1 0 1.021108 -0.008869 1.882647 4 1 0 -0.535430 0.870310 1.880506 5 1 0 -0.507217 -0.896752 2.038109 6 6 0 -1.445244 0.034298 -0.569185 7 1 0 -1.353664 0.116679 -1.653296 8 1 0 -2.099082 -0.828615 -0.350214 9 1 0 -1.924272 0.927838 -0.165954 10 6 0 0.787945 -1.211315 -0.569413 11 1 0 0.806113 -1.093890 -1.654008 12 1 0 1.801038 -1.146183 -0.169615 13 1 0 0.400568 -2.221035 -0.345493 14 17 0 1.114756 1.994944 -0.682347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489510 0.000000 3 H 2.151453 1.091047 0.000000 4 H 2.151029 1.091097 1.787671 0.000000 5 H 2.096470 1.104500 1.774339 1.774300 0.000000 6 C 1.489596 2.557980 3.477964 2.743659 2.923138 7 H 2.151108 3.476329 4.261243 3.704757 3.920458 8 H 2.096359 2.929698 3.923422 3.210525 2.871022 9 H 2.151791 2.740347 3.708024 2.473902 3.192971 10 C 1.489477 2.557991 2.740955 3.476576 2.928407 11 H 2.151366 3.477105 3.705593 4.260353 3.923701 12 H 2.151631 2.741816 2.472560 3.705175 3.203795 13 H 2.096064 2.926937 3.200524 3.922700 2.873910 14 Cl 2.672000 3.224019 3.256260 3.249020 4.288774 6 7 8 9 10 6 C 0.000000 7 H 1.091087 0.000000 8 H 1.104568 1.774050 0.000000 9 H 1.091090 1.787669 1.774722 0.000000 10 C 2.557085 2.743148 2.920520 3.477769 0.000000 11 H 2.741945 2.475907 3.195373 3.709002 1.091084 12 H 3.477289 3.707866 3.917194 4.263744 1.091072 13 H 2.922942 3.201966 2.861312 3.918229 1.104417 14 Cl 3.226537 3.250187 4.290869 3.262065 3.224849 11 12 13 14 11 H 0.000000 12 H 1.787745 0.000000 13 H 1.774016 1.774136 0.000000 14 Cl 3.252734 3.255849 4.289291 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4141814 2.1311550 2.1306697 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 219.3245543798 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.134120 -0.240007 0.082432 2 C 2 1.9255 1.100 -0.018659 -0.033109 1.552977 3 H 3 1.4430 1.100 1.021108 -0.008869 1.882647 4 H 4 1.4430 1.100 -0.535430 0.870310 1.880506 5 H 5 1.4430 1.100 -0.507217 -0.896752 2.038109 6 C 6 1.9255 1.100 -1.445244 0.034298 -0.569185 7 H 7 1.4430 1.100 -1.353664 0.116679 -1.653296 8 H 8 1.4430 1.100 -2.099082 -0.828615 -0.350214 9 H 9 1.4430 1.100 -1.924272 0.927838 -0.165954 10 C 10 1.9255 1.100 0.787945 -1.211315 -0.569413 11 H 11 1.4430 1.100 0.806113 -1.093890 -1.654008 12 H 12 1.4430 1.100 1.801038 -1.146183 -0.169615 13 H 13 1.4430 1.100 0.400568 -2.221035 -0.345493 14 Cl 14 1.9735 1.100 1.114756 1.994944 -0.682347 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.94D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.002010 -0.004122 0.001287 Rot= 1.000000 0.000052 -0.000005 0.000075 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4099683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1164 1083. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1163 1044. Error on total polarization charges = 0.00600 SCF Done: E(RB3LYP) = -618.021137872 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012962514 0.023205080 -0.007932914 2 6 0.000000283 0.000000465 0.000000848 3 1 -0.000001843 -0.000005431 0.000002282 4 1 -0.000005476 -0.000008361 0.000005426 5 1 0.000001942 -0.000009565 -0.000004296 6 6 0.000000723 0.000006051 -0.000003700 7 1 -0.000000568 0.000003023 0.000000003 8 1 0.000004319 -0.000002577 -0.000005091 9 1 -0.000003550 -0.000003618 0.000004152 10 6 0.000010873 0.000009691 -0.000006535 11 1 0.000003964 0.000010200 -0.000003701 12 1 0.000002735 0.000006880 -0.000002383 13 1 0.000003998 0.000003630 -0.000008793 14 17 -0.012979915 -0.023215470 0.007954701 ------------------------------------------------------------------- Cartesian Forces: Max 0.023215470 RMS 0.006055592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027761723 RMS 0.003470216 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 29 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.12D-05 DEPred=-1.11D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 5.0454D-01 9.2369D-02 Trust test= 1.01D+00 RLast= 3.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00418 0.00418 0.02094 0.04788 Eigenvalues --- 0.05311 0.05314 0.06010 0.06011 0.06012 Eigenvalues --- 0.08240 0.08250 0.15720 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17161 0.22861 0.22869 0.29500 0.29767 Eigenvalues --- 0.29768 0.34018 0.34018 0.34198 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36186 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.16819623D-03 Quartic linear search produced a step of 0.01155. Iteration 1 RMS(Cart)= 0.00006363 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81477 0.00000 -0.00002 0.00002 -0.00000 2.81477 R2 2.81493 0.00000 -0.00002 0.00002 0.00000 2.81493 R3 2.81470 0.00000 -0.00002 0.00002 0.00001 2.81471 R4 5.04935 -0.02776 0.00000 0.00000 0.00000 5.04935 R5 2.06178 0.00000 -0.00000 0.00000 -0.00000 2.06178 R6 2.06187 0.00000 -0.00000 0.00000 0.00000 2.06188 R7 2.08720 -0.00000 0.00000 -0.00000 0.00000 2.08720 R8 2.06185 0.00000 -0.00000 0.00000 -0.00000 2.06185 R9 2.08733 -0.00000 0.00000 -0.00001 -0.00000 2.08733 R10 2.06186 0.00000 -0.00000 0.00000 -0.00000 2.06186 R11 2.06185 0.00000 -0.00000 0.00000 0.00000 2.06185 R12 2.06183 0.00000 -0.00000 -0.00000 -0.00000 2.06183 R13 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A1 2.06522 0.00000 0.00002 0.00001 0.00003 2.06526 A2 2.06537 0.00000 0.00002 0.00000 0.00002 2.06539 A3 1.70133 0.00000 -0.00005 0.00002 -0.00003 1.70130 A4 2.06409 -0.00000 0.00002 -0.00001 0.00001 2.06410 A5 1.70335 -0.00000 -0.00005 -0.00000 -0.00005 1.70330 A6 1.70202 -0.00000 -0.00005 -0.00003 -0.00009 1.70194 A7 1.95548 -0.00000 0.00000 -0.00001 -0.00000 1.95548 A8 1.95483 0.00000 0.00000 0.00001 0.00001 1.95484 A9 1.86580 -0.00000 -0.00001 0.00000 -0.00000 1.86579 A10 1.92012 0.00000 0.00001 0.00000 0.00001 1.92013 A11 1.88199 -0.00000 -0.00000 -0.00001 -0.00002 1.88198 A12 1.88187 0.00000 -0.00000 0.00000 0.00000 1.88187 A13 1.95484 0.00000 0.00000 0.00000 0.00001 1.95485 A14 1.86548 -0.00000 -0.00001 -0.00000 -0.00001 1.86547 A15 1.95581 0.00000 0.00000 0.00000 0.00001 1.95582 A16 1.88141 -0.00000 -0.00000 -0.00001 -0.00002 1.88139 A17 1.92008 -0.00000 0.00001 0.00000 0.00001 1.92009 A18 1.88245 0.00000 -0.00000 0.00000 -0.00000 1.88245 A19 1.95536 0.00000 0.00000 -0.00000 -0.00000 1.95536 A20 1.95575 0.00000 0.00000 -0.00000 0.00000 1.95576 A21 1.86537 -0.00000 -0.00001 0.00001 0.00000 1.86537 A22 1.92023 -0.00000 0.00001 -0.00001 0.00000 1.92023 A23 1.88155 -0.00000 -0.00000 -0.00001 -0.00001 1.88154 A24 1.88175 0.00000 -0.00000 0.00001 0.00001 1.88176 D1 -2.88323 0.00000 0.00008 0.00007 0.00015 -2.88309 D2 -0.71580 0.00000 0.00009 0.00008 0.00017 -0.71564 D3 1.34182 0.00000 0.00008 0.00009 0.00017 1.34199 D4 0.70500 -0.00000 -0.00008 0.00006 -0.00002 0.70497 D5 2.87243 -0.00000 -0.00007 0.00006 -0.00000 2.87242 D6 -1.35314 -0.00000 -0.00008 0.00008 0.00000 -1.35314 D7 -1.08836 0.00000 0.00000 0.00008 0.00008 -1.08828 D8 1.07907 0.00000 0.00001 0.00009 0.00010 1.07917 D9 3.13669 0.00000 0.00001 0.00010 0.00011 3.13680 D10 2.86983 -0.00000 -0.00007 -0.00001 -0.00008 2.86975 D11 -1.35648 -0.00000 -0.00008 -0.00002 -0.00010 -1.35658 D12 0.70219 -0.00000 -0.00009 -0.00002 -0.00011 0.70209 D13 -0.71807 0.00000 0.00009 0.00001 0.00009 -0.71798 D14 1.33880 0.00000 0.00008 -0.00001 0.00007 1.33888 D15 -2.88570 0.00000 0.00007 -0.00000 0.00007 -2.88564 D16 1.07613 -0.00000 0.00000 -0.00003 -0.00003 1.07610 D17 3.13301 -0.00000 -0.00000 -0.00005 -0.00005 3.13296 D18 -1.09150 -0.00000 -0.00001 -0.00004 -0.00005 -1.09155 D19 -2.87510 0.00000 0.00009 0.00007 0.00016 -2.87495 D20 -0.70692 0.00000 0.00010 0.00006 0.00016 -0.70676 D21 1.35081 0.00000 0.00009 0.00008 0.00017 1.35098 D22 0.71283 -0.00000 -0.00007 0.00005 -0.00002 0.71282 D23 2.88102 -0.00000 -0.00006 0.00004 -0.00002 2.88100 D24 -1.34444 -0.00000 -0.00007 0.00006 -0.00001 -1.34444 D25 -1.08215 0.00000 0.00001 0.00008 0.00008 -1.08206 D26 1.08604 0.00000 0.00002 0.00006 0.00008 1.08612 D27 -3.13942 0.00000 0.00001 0.00008 0.00009 -3.13932 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000201 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-2.163675D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4895 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4896 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4895 -DE/DX = 0.0 ! ! R4 R(1,14) 2.672 -DE/DX = -0.0278 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0911 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1045 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1046 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0911 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0911 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0911 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1044 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.3285 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.3369 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.4789 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.2635 -DE/DX = 0.0 ! ! A5 A(6,1,14) 97.5945 -DE/DX = 0.0 ! ! A6 A(10,1,14) 97.5186 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.041 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.0032 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.9022 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.015 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8302 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8233 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.0042 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.8842 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.0598 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7969 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0123 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.8562 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.034 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.0565 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.878 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0208 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.805 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.8164 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -165.197 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -41.0125 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 76.8805 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 40.3934 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 164.578 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -77.5291 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.3587 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.8259 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7188 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 164.429 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -77.7206 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 40.2328 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -41.1425 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 76.7079 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -165.3387 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.6579 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.5083 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.5382 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -164.7313 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -40.5036 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 77.3957 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 40.8424 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 165.07 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -77.0306 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.0023 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.2253 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.8753 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135097 -0.241737 0.083039 2 6 0 -0.019592 -0.034768 1.553570 3 1 0 1.020187 -0.010454 1.883195 4 1 0 -0.536417 0.868622 1.881095 5 1 0 -0.508058 -0.898435 2.038753 6 6 0 -1.446190 0.032632 -0.568617 7 1 0 -1.354581 0.115019 -1.652724 8 1 0 -2.100060 -0.830266 -0.349686 9 1 0 -1.925206 0.926176 -0.165379 10 6 0 0.787010 -1.212989 -0.568838 11 1 0 0.805222 -1.095482 -1.653424 12 1 0 1.800084 -1.147876 -0.168992 13 1 0 0.399627 -2.222733 -0.345020 14 17 0 1.126913 2.016585 -0.689825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489510 0.000000 3 H 2.151449 1.091047 0.000000 4 H 2.151037 1.091098 1.787678 0.000000 5 H 2.096467 1.104501 1.774329 1.774303 0.000000 6 C 1.489597 2.558008 3.477967 2.743657 2.923244 7 H 2.151114 3.476343 4.261220 3.704752 3.920548 8 H 2.096354 2.929769 3.923492 3.210542 2.871195 9 H 2.151796 2.740359 3.708001 2.473885 3.193073 10 C 1.489481 2.558012 2.740972 3.476598 2.928426 11 H 2.151368 3.477103 3.705560 4.260343 3.923736 12 H 2.151635 2.741797 2.472537 3.705180 3.203729 13 H 2.096070 2.927043 3.200659 3.922785 2.874028 14 Cl 2.700000 3.248899 3.277302 3.270186 4.314581 6 7 8 9 10 6 C 0.000000 7 H 1.091086 0.000000 8 H 1.104567 1.774038 0.000000 9 H 1.091090 1.787676 1.774720 0.000000 10 C 2.557099 2.743142 2.920560 3.477775 0.000000 11 H 2.741953 2.475897 3.195424 3.708992 1.091085 12 H 3.477297 3.707867 3.917224 4.263742 1.091071 13 H 2.922963 3.201940 2.861367 3.918258 1.104420 14 Cl 3.251402 3.271229 4.316666 3.283209 3.249664 11 12 13 14 11 H 0.000000 12 H 1.787746 0.000000 13 H 1.774013 1.774143 0.000000 14 Cl 3.273678 3.276925 4.315049 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4141130 2.1005284 2.1000511 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 218.5863994973 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.135097 -0.241737 0.083039 2 C 2 1.9255 1.100 -0.019592 -0.034768 1.553570 3 H 3 1.4430 1.100 1.020187 -0.010454 1.883195 4 H 4 1.4430 1.100 -0.536417 0.868622 1.881095 5 H 5 1.4430 1.100 -0.508058 -0.898435 2.038753 6 C 6 1.9255 1.100 -1.446190 0.032632 -0.568617 7 H 7 1.4430 1.100 -1.354581 0.115019 -1.652724 8 H 8 1.4430 1.100 -2.100060 -0.830266 -0.349686 9 H 9 1.4430 1.100 -1.925206 0.926176 -0.165379 10 C 10 1.9255 1.100 0.787010 -1.212989 -0.568838 11 H 11 1.4430 1.100 0.805222 -1.095482 -1.653424 12 H 12 1.4430 1.100 1.800084 -1.147876 -0.168992 13 H 13 1.4430 1.100 0.399627 -2.222733 -0.345020 14 Cl 14 1.9735 1.100 1.126913 2.016585 -0.689825 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.96D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006625 0.011825 -0.004065 Rot= 1.000000 0.000008 -0.000002 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4148928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1157. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 525 174. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1157. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-15 for 746 276. Error on total polarization charges = 0.00608 SCF Done: E(RB3LYP) = -618.019669807 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012027215 0.021527171 -0.007362279 2 6 0.000296693 0.000524190 -0.000408115 3 1 0.000013243 -0.000016254 0.000018906 4 1 -0.000028315 -0.000003276 0.000021309 5 1 -0.000018715 -0.000043771 -0.000089218 6 6 0.000506954 0.000523857 -0.000090099 7 1 -0.000007507 -0.000014737 -0.000015748 8 1 0.000073398 -0.000045184 0.000040836 9 1 -0.000040741 -0.000000367 0.000022111 10 6 0.000180804 0.000717528 -0.000103354 11 1 -0.000009529 0.000002730 -0.000018434 12 1 0.000018939 -0.000024192 0.000013616 13 1 -0.000064203 0.000046288 0.000038618 14 17 -0.012948237 -0.023193984 0.007931850 ------------------------------------------------------------------- Cartesian Forces: Max 0.023193984 RMS 0.005840068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027722405 RMS 0.003467350 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 30 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00418 0.00418 0.02094 0.04788 Eigenvalues --- 0.05311 0.05314 0.06010 0.06011 0.06012 Eigenvalues --- 0.08240 0.08250 0.15720 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17161 0.22863 0.22871 0.29500 0.29767 Eigenvalues --- 0.29768 0.34018 0.34018 0.34198 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36186 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.05064629D-05 EMin= 4.16819682D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00293161 RMS(Int)= 0.00000957 Iteration 2 RMS(Cart)= 0.00001283 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000651 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81477 -0.00037 0.00000 -0.00145 -0.00145 2.81332 R2 2.81493 -0.00036 0.00000 -0.00144 -0.00144 2.81349 R3 2.81471 -0.00038 0.00000 -0.00145 -0.00145 2.81326 R4 5.10226 -0.02772 0.00000 0.00000 0.00000 5.10226 R5 2.06178 0.00002 0.00000 -0.00005 -0.00005 2.06173 R6 2.06188 0.00002 0.00000 -0.00004 -0.00004 2.06183 R7 2.08720 -0.00000 0.00000 0.00032 0.00032 2.08752 R8 2.06185 0.00001 0.00000 -0.00005 -0.00005 2.06180 R9 2.08733 -0.00000 0.00000 0.00031 0.00031 2.08764 R10 2.06186 0.00003 0.00000 -0.00004 -0.00004 2.06182 R11 2.06185 0.00001 0.00000 -0.00006 -0.00006 2.06179 R12 2.06183 0.00002 0.00000 -0.00006 -0.00006 2.06177 R13 2.08705 -0.00001 0.00000 0.00029 0.00029 2.08734 A1 2.06526 0.00003 0.00000 0.00180 0.00177 2.06703 A2 2.06539 0.00006 0.00000 0.00189 0.00186 2.06726 A3 1.70130 -0.00008 0.00000 -0.00394 -0.00393 1.69737 A4 2.06410 0.00003 0.00000 0.00172 0.00169 2.06579 A5 1.70330 -0.00007 0.00000 -0.00380 -0.00380 1.69950 A6 1.70194 -0.00011 0.00000 -0.00448 -0.00448 1.69746 A7 1.95548 0.00004 0.00000 0.00022 0.00022 1.95570 A8 1.95484 0.00003 0.00000 0.00020 0.00020 1.95504 A9 1.86579 -0.00016 0.00000 -0.00052 -0.00052 1.86527 A10 1.92013 -0.00001 0.00000 0.00059 0.00059 1.92072 A11 1.88198 0.00004 0.00000 -0.00029 -0.00029 1.88168 A12 1.88187 0.00004 0.00000 -0.00027 -0.00027 1.88160 A13 1.95485 0.00003 0.00000 0.00017 0.00017 1.95502 A14 1.86547 -0.00016 0.00000 -0.00054 -0.00054 1.86494 A15 1.95582 0.00005 0.00000 0.00032 0.00031 1.95613 A16 1.88139 0.00004 0.00000 -0.00033 -0.00033 1.88106 A17 1.92009 -0.00000 0.00000 0.00062 0.00062 1.92071 A18 1.88245 0.00004 0.00000 -0.00033 -0.00033 1.88212 A19 1.95536 0.00002 0.00000 0.00008 0.00008 1.95544 A20 1.95576 0.00005 0.00000 0.00030 0.00030 1.95605 A21 1.86537 -0.00015 0.00000 -0.00047 -0.00047 1.86491 A22 1.92023 -0.00000 0.00000 0.00059 0.00059 1.92082 A23 1.88154 0.00005 0.00000 -0.00032 -0.00032 1.88123 A24 1.88176 0.00004 0.00000 -0.00026 -0.00026 1.88150 D1 -2.88309 0.00011 0.00000 0.00664 0.00665 -2.87644 D2 -0.71564 0.00016 0.00000 0.00774 0.00774 -0.70789 D3 1.34199 0.00014 0.00000 0.00720 0.00720 1.34919 D4 0.70497 -0.00017 0.00000 -0.00665 -0.00665 0.69832 D5 2.87242 -0.00012 0.00000 -0.00555 -0.00556 2.86687 D6 -1.35314 -0.00015 0.00000 -0.00609 -0.00609 -1.35923 D7 -1.08828 -0.00001 0.00000 0.00038 0.00038 -1.08790 D8 1.07917 0.00004 0.00000 0.00148 0.00148 1.08065 D9 3.13680 0.00001 0.00000 0.00094 0.00094 3.13773 D10 2.86975 -0.00011 0.00000 -0.00634 -0.00634 2.86340 D11 -1.35658 -0.00014 0.00000 -0.00698 -0.00698 -1.36357 D12 0.70209 -0.00017 0.00000 -0.00754 -0.00754 0.69455 D13 -0.71798 0.00018 0.00000 0.00699 0.00699 -0.71099 D14 1.33888 0.00014 0.00000 0.00635 0.00635 1.34522 D15 -2.88564 0.00012 0.00000 0.00579 0.00579 -2.87984 D16 1.07610 0.00001 0.00000 -0.00000 -0.00000 1.07610 D17 3.13296 -0.00002 0.00000 -0.00064 -0.00064 3.13232 D18 -1.09155 -0.00004 0.00000 -0.00120 -0.00120 -1.09275 D19 -2.87495 0.00012 0.00000 0.00747 0.00747 -2.86748 D20 -0.70676 0.00017 0.00000 0.00854 0.00854 -0.69822 D21 1.35098 0.00015 0.00000 0.00810 0.00810 1.35908 D22 0.71282 -0.00016 0.00000 -0.00584 -0.00584 0.70698 D23 2.88100 -0.00011 0.00000 -0.00476 -0.00477 2.87623 D24 -1.34444 -0.00014 0.00000 -0.00520 -0.00521 -1.34965 D25 -1.08206 -0.00002 0.00000 0.00076 0.00076 -1.08131 D26 1.08612 0.00003 0.00000 0.00183 0.00183 1.08795 D27 -3.13932 0.00000 0.00000 0.00139 0.00139 -3.13793 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.010352 0.001800 NO RMS Displacement 0.002931 0.001200 NO Predicted change in Energy=-1.026191D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137880 -0.246632 0.084823 2 6 0 -0.019463 -0.034394 1.553595 3 1 0 1.020884 -0.008773 1.881229 4 1 0 -0.536542 0.869506 1.879228 5 1 0 -0.506566 -0.896957 2.042483 6 6 0 -1.446206 0.032683 -0.568549 7 1 0 -1.352595 0.115769 -1.652404 8 1 0 -2.102860 -0.828855 -0.351779 9 1 0 -1.923678 0.926765 -0.164726 10 6 0 0.787059 -1.212770 -0.568882 11 1 0 0.805526 -1.092311 -1.653108 12 1 0 1.799544 -1.146627 -0.167794 13 1 0 0.401843 -2.224217 -0.348282 14 17 0 1.124774 2.011107 -0.688689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488744 0.000000 3 H 2.150903 1.091019 0.000000 4 H 2.150485 1.091075 1.788003 0.000000 5 H 2.095539 1.104669 1.774254 1.774244 0.000000 6 C 1.488835 2.558044 3.477019 2.742147 2.926541 7 H 2.150541 3.475374 4.258577 3.702228 3.923464 8 H 2.095412 2.932944 3.926402 3.211725 2.878417 9 H 2.151328 2.739067 3.705618 2.470865 3.194674 10 C 1.488712 2.558116 2.739950 3.475779 2.931285 11 H 2.150719 3.476023 3.702968 4.257613 3.926467 12 H 2.151143 2.740261 2.469720 3.703025 3.204029 13 H 2.095166 2.930863 3.203454 3.926002 2.881420 14 Cl 2.700000 3.243639 3.270349 3.264570 4.310151 6 7 8 9 10 6 C 0.000000 7 H 1.091059 0.000000 8 H 1.104732 1.773933 0.000000 9 H 1.091070 1.788026 1.774625 0.000000 10 C 2.557074 2.741743 2.923381 3.476931 0.000000 11 H 2.740835 2.473245 3.197120 3.706818 1.091053 12 H 3.476531 3.705900 3.919641 4.261613 1.091042 13 H 2.925303 3.202237 2.867156 3.920513 1.104572 14 Cl 3.246310 3.264722 4.312367 3.277712 3.243730 11 12 13 14 11 H 0.000000 12 H 1.788066 0.000000 13 H 1.773906 1.774075 0.000000 14 Cl 3.265459 3.270769 4.310043 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4138301 2.1061355 2.1056024 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 218.7290513721 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.137880 -0.246632 0.084823 2 C 2 1.9255 1.100 -0.019463 -0.034394 1.553595 3 H 3 1.4430 1.100 1.020884 -0.008773 1.881229 4 H 4 1.4430 1.100 -0.536542 0.869506 1.879228 5 H 5 1.4430 1.100 -0.506566 -0.896957 2.042483 6 C 6 1.9255 1.100 -1.446206 0.032683 -0.568549 7 H 7 1.4430 1.100 -1.352595 0.115769 -1.652404 8 H 8 1.4430 1.100 -2.102860 -0.828855 -0.351779 9 H 9 1.4430 1.100 -1.923678 0.926765 -0.164726 10 C 10 1.9255 1.100 0.787059 -1.212770 -0.568882 11 H 11 1.4430 1.100 0.805526 -1.092311 -1.653108 12 H 12 1.4430 1.100 1.799544 -1.146627 -0.167794 13 H 13 1.4430 1.100 0.401843 -2.224217 -0.348282 14 Cl 14 1.9735 1.100 1.124774 2.011107 -0.688689 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.96D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001918 -0.003995 0.001176 Rot= 1.000000 0.000079 -0.000017 0.000086 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4120752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1162. Iteration 1 A*A^-1 deviation from orthogonality is 1.41D-15 for 888 634. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1162. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 1048 122. Error on total polarization charges = 0.00605 SCF Done: E(RB3LYP) = -618.019680192 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012774822 0.022849671 -0.007817919 2 6 0.000001343 0.000001220 -0.000000654 3 1 0.000000275 -0.000004923 0.000001033 4 1 -0.000003122 -0.000007334 0.000005160 5 1 0.000003280 -0.000008972 -0.000003116 6 6 0.000000100 0.000006760 -0.000002174 7 1 -0.000001490 0.000003451 0.000000764 8 1 0.000003605 -0.000001766 -0.000004528 9 1 -0.000003476 -0.000002527 0.000005031 10 6 0.000008961 0.000007992 -0.000005750 11 1 0.000001982 0.000009501 -0.000004066 12 1 0.000001801 0.000005347 -0.000004057 13 1 0.000002426 0.000003098 -0.000009440 14 17 -0.012790506 -0.022861518 0.007839716 ------------------------------------------------------------------- Cartesian Forces: Max 0.022861518 RMS 0.005964441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027344232 RMS 0.003418029 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 30 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-05 DEPred=-1.03D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 5.0454D-01 8.9729D-02 Trust test= 1.01D+00 RLast= 2.99D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00418 0.00418 0.02064 0.04784 Eigenvalues --- 0.05307 0.05310 0.06014 0.06015 0.06015 Eigenvalues --- 0.08258 0.08273 0.15717 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17159 0.22972 0.22980 0.29528 0.29767 Eigenvalues --- 0.29768 0.34018 0.34018 0.34199 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36187 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.16404956D-03 Quartic linear search produced a step of 0.01354. Iteration 1 RMS(Cart)= 0.00010282 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81332 -0.00000 -0.00002 0.00002 -0.00000 2.81331 R2 2.81349 0.00000 -0.00002 0.00003 0.00001 2.81350 R3 2.81326 0.00000 -0.00002 0.00003 0.00001 2.81327 R4 5.10226 -0.02734 0.00000 0.00000 0.00000 5.10226 R5 2.06173 0.00000 -0.00000 0.00000 0.00000 2.06173 R6 2.06183 0.00000 -0.00000 0.00000 0.00000 2.06183 R7 2.08752 -0.00000 0.00000 -0.00000 0.00000 2.08753 R8 2.06180 0.00000 -0.00000 0.00000 0.00000 2.06180 R9 2.08764 -0.00000 0.00000 -0.00001 -0.00000 2.08764 R10 2.06182 0.00000 -0.00000 0.00000 0.00000 2.06182 R11 2.06179 0.00000 -0.00000 0.00000 0.00000 2.06179 R12 2.06177 -0.00000 -0.00000 -0.00000 -0.00000 2.06177 R13 2.08734 -0.00000 0.00000 0.00000 0.00000 2.08734 A1 2.06703 0.00000 0.00002 0.00002 0.00004 2.06707 A2 2.06726 0.00000 0.00003 0.00000 0.00003 2.06729 A3 1.69737 0.00000 -0.00005 0.00002 -0.00003 1.69734 A4 2.06579 -0.00000 0.00002 -0.00002 0.00000 2.06579 A5 1.69950 -0.00000 -0.00005 -0.00000 -0.00005 1.69945 A6 1.69746 -0.00000 -0.00006 -0.00004 -0.00010 1.69736 A7 1.95570 -0.00000 0.00000 -0.00001 -0.00001 1.95569 A8 1.95504 0.00000 0.00000 0.00001 0.00001 1.95505 A9 1.86527 -0.00000 -0.00001 0.00001 0.00000 1.86527 A10 1.92072 0.00000 0.00001 -0.00000 0.00001 1.92073 A11 1.88168 -0.00000 -0.00000 -0.00001 -0.00002 1.88167 A12 1.88160 0.00000 -0.00000 0.00001 0.00000 1.88160 A13 1.95502 0.00000 0.00000 -0.00000 0.00000 1.95502 A14 1.86494 -0.00000 -0.00001 0.00001 -0.00000 1.86494 A15 1.95613 0.00000 0.00000 0.00001 0.00001 1.95615 A16 1.88106 -0.00000 -0.00000 -0.00002 -0.00002 1.88104 A17 1.92071 -0.00000 0.00001 -0.00000 0.00001 1.92072 A18 1.88212 0.00000 -0.00000 0.00001 0.00000 1.88212 A19 1.95544 -0.00000 0.00000 -0.00001 -0.00001 1.95542 A20 1.95605 0.00000 0.00000 -0.00000 0.00000 1.95606 A21 1.86491 -0.00000 -0.00001 0.00002 0.00001 1.86492 A22 1.92082 -0.00000 0.00001 -0.00001 -0.00000 1.92081 A23 1.88123 -0.00000 -0.00000 -0.00001 -0.00001 1.88121 A24 1.88150 0.00000 -0.00000 0.00002 0.00001 1.88151 D1 -2.87644 0.00000 0.00009 0.00012 0.00021 -2.87623 D2 -0.70789 0.00000 0.00010 0.00011 0.00022 -0.70768 D3 1.34919 0.00000 0.00010 0.00013 0.00023 1.34942 D4 0.69832 -0.00000 -0.00009 0.00011 0.00002 0.69834 D5 2.86687 -0.00000 -0.00008 0.00010 0.00003 2.86689 D6 -1.35923 -0.00000 -0.00008 0.00012 0.00004 -1.35919 D7 -1.08790 0.00000 0.00001 0.00014 0.00014 -1.08776 D8 1.08065 0.00000 0.00002 0.00013 0.00015 1.08080 D9 3.13773 0.00000 0.00001 0.00015 0.00016 3.13790 D10 2.86340 -0.00000 -0.00009 -0.00010 -0.00019 2.86322 D11 -1.36357 -0.00000 -0.00009 -0.00012 -0.00022 -1.36378 D12 0.69455 -0.00000 -0.00010 -0.00011 -0.00021 0.69434 D13 -0.71099 0.00000 0.00009 -0.00008 0.00001 -0.71098 D14 1.34522 0.00000 0.00009 -0.00010 -0.00002 1.34521 D15 -2.87984 0.00000 0.00008 -0.00009 -0.00001 -2.87985 D16 1.07610 -0.00000 -0.00000 -0.00014 -0.00014 1.07597 D17 3.13232 -0.00000 -0.00001 -0.00016 -0.00017 3.13215 D18 -1.09275 -0.00000 -0.00002 -0.00014 -0.00016 -1.09291 D19 -2.86748 0.00000 0.00010 0.00013 0.00023 -2.86724 D20 -0.69822 0.00000 0.00012 0.00010 0.00022 -0.69800 D21 1.35908 0.00000 0.00011 0.00013 0.00024 1.35933 D22 0.70698 -0.00000 -0.00008 0.00011 0.00003 0.70701 D23 2.87623 -0.00000 -0.00006 0.00008 0.00002 2.87625 D24 -1.34965 -0.00000 -0.00007 0.00011 0.00004 -1.34961 D25 -1.08131 0.00000 0.00001 0.00014 0.00015 -1.08116 D26 1.08795 0.00000 0.00002 0.00011 0.00013 1.08808 D27 -3.13793 0.00000 0.00002 0.00014 0.00016 -3.13777 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-3.444303D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4887 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4888 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4887 -DE/DX = 0.0 ! ! R4 R(1,14) 2.7 -DE/DX = -0.0273 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0911 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1047 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1047 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0911 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0911 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1046 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4318 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.4452 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.2521 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.3609 -DE/DX = 0.0 ! ! A5 A(6,1,14) 97.3743 -DE/DX = 0.0 ! ! A6 A(10,1,14) 97.2572 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0532 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.0155 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.8722 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0491 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8126 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8077 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.0145 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.853 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.0782 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7768 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0486 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.8373 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0382 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.0737 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.8512 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0548 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.7863 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.802 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -164.8078 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -40.5594 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 77.303 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 40.011 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 164.2594 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -77.8782 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.3319 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.9165 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7789 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 164.0609 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -78.1266 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 39.7948 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -40.7368 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 77.0757 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -165.0029 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.6561 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.4686 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.61 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -164.2942 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -40.0052 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 77.8697 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 40.5068 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 164.7959 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -77.3292 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.9543 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.3347 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.7903 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138863 -0.248368 0.085443 2 6 0 -0.020389 -0.036038 1.554195 3 1 0 1.019975 -0.010291 1.881763 4 1 0 -0.537552 0.867820 1.879818 5 1 0 -0.507356 -0.898635 2.043160 6 6 0 -1.447155 0.031016 -0.567976 7 1 0 -1.353487 0.114188 -1.651820 8 1 0 -2.103819 -0.830546 -0.351335 9 1 0 -1.924658 0.925057 -0.164099 10 6 0 0.786110 -1.214455 -0.568297 11 1 0 0.804652 -1.093869 -1.652508 12 1 0 1.798569 -1.148367 -0.167136 13 1 0 0.400862 -2.225926 -0.347852 14 17 0 1.136951 2.032706 -0.696211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488742 0.000000 3 H 2.150896 1.091019 0.000000 4 H 2.150491 1.091075 1.788008 0.000000 5 H 2.095540 1.104671 1.774245 1.774248 0.000000 6 C 1.488838 2.558078 3.477018 2.742137 2.926688 7 H 2.150545 3.475378 4.258524 3.702186 3.923599 8 H 2.095413 2.933082 3.926530 3.211804 2.878705 9 H 2.151339 2.739065 3.705576 2.470817 3.194776 10 C 1.488716 2.558140 2.739981 3.475804 2.931297 11 H 2.150713 3.476010 3.702914 4.257589 3.926505 12 H 2.151148 2.740231 2.469699 3.703038 3.203914 13 H 2.095180 2.931015 3.203673 3.926117 2.881579 14 Cl 2.728000 3.268557 3.291424 3.285855 4.335973 6 7 8 9 10 6 C 0.000000 7 H 1.091059 0.000000 8 H 1.104731 1.773917 0.000000 9 H 1.091070 1.788032 1.774626 0.000000 10 C 2.557082 2.741750 2.923379 3.476945 0.000000 11 H 2.740841 2.473251 3.197122 3.706826 1.091054 12 H 3.476541 3.705912 3.919639 4.261633 1.091041 13 H 2.925304 3.202219 2.867145 3.920523 1.104575 14 Cl 3.271209 3.285754 4.338172 3.299011 3.268563 11 12 13 14 11 H 0.000000 12 H 1.788063 0.000000 13 H 1.773901 1.774085 0.000000 14 Cl 3.286396 3.291942 4.335795 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4137549 2.0759931 2.0754646 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 218.0002396723 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.138863 -0.248368 0.085443 2 C 2 1.9255 1.100 -0.020389 -0.036038 1.554195 3 H 3 1.4430 1.100 1.019975 -0.010291 1.881763 4 H 4 1.4430 1.100 -0.537552 0.867820 1.879818 5 H 5 1.4430 1.100 -0.507356 -0.898635 2.043160 6 C 6 1.9255 1.100 -1.447155 0.031016 -0.567976 7 H 7 1.4430 1.100 -1.353487 0.114188 -1.651820 8 H 8 1.4430 1.100 -2.103819 -0.830546 -0.351335 9 H 9 1.4430 1.100 -1.924658 0.925057 -0.164099 10 C 10 1.9255 1.100 0.786110 -1.214455 -0.568297 11 H 11 1.4430 1.100 0.804652 -1.093869 -1.652508 12 H 12 1.4430 1.100 1.798569 -1.148367 -0.167136 13 H 13 1.4430 1.100 0.400862 -2.225926 -0.347852 14 Cl 14 1.9735 1.100 1.136951 2.032706 -0.696211 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.98D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006630 0.011806 -0.004074 Rot= 1.000000 0.000014 -0.000004 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4141875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 805 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1160 1039. Error on total polarization charges = 0.00614 SCF Done: E(RB3LYP) = -618.018235327 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011860886 0.021214987 -0.007263119 2 6 0.000285158 0.000503993 -0.000399888 3 1 0.000015504 -0.000018535 0.000018651 4 1 -0.000029505 -0.000007141 0.000024177 5 1 -0.000015618 -0.000040804 -0.000083949 6 6 0.000487231 0.000497402 -0.000079808 7 1 -0.000004307 -0.000012049 -0.000015483 8 1 0.000069217 -0.000041845 0.000039361 9 1 -0.000040836 0.000000545 0.000022965 10 6 0.000170096 0.000690835 -0.000097004 11 1 -0.000010964 0.000003179 -0.000020218 12 1 0.000020571 -0.000028820 0.000014172 13 1 -0.000062159 0.000044350 0.000035245 14 17 -0.012745274 -0.022806095 0.007804898 ------------------------------------------------------------------- Cartesian Forces: Max 0.022806095 RMS 0.005749780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027266760 RMS 0.003410250 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 31 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00416 0.00418 0.00418 0.02064 0.04784 Eigenvalues --- 0.05307 0.05310 0.06014 0.06015 0.06015 Eigenvalues --- 0.08258 0.08274 0.15717 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17159 0.22974 0.22982 0.29528 0.29767 Eigenvalues --- 0.29768 0.34018 0.34018 0.34199 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36187 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.89521779D-05 EMin= 4.16405032D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00287862 RMS(Int)= 0.00000900 Iteration 2 RMS(Cart)= 0.00001206 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81331 -0.00035 0.00000 -0.00139 -0.00139 2.81192 R2 2.81350 -0.00035 0.00000 -0.00138 -0.00138 2.81212 R3 2.81327 -0.00036 0.00000 -0.00138 -0.00138 2.81189 R4 5.15517 -0.02727 0.00000 0.00000 0.00000 5.15517 R5 2.06173 0.00002 0.00000 -0.00005 -0.00005 2.06168 R6 2.06183 0.00002 0.00000 -0.00004 -0.00004 2.06179 R7 2.08753 -0.00000 0.00000 0.00030 0.00030 2.08783 R8 2.06180 0.00002 0.00000 -0.00005 -0.00005 2.06176 R9 2.08764 -0.00000 0.00000 0.00029 0.00029 2.08793 R10 2.06182 0.00003 0.00000 -0.00003 -0.00003 2.06179 R11 2.06179 0.00002 0.00000 -0.00005 -0.00005 2.06174 R12 2.06177 0.00002 0.00000 -0.00005 -0.00005 2.06172 R13 2.08734 -0.00001 0.00000 0.00028 0.00028 2.08762 A1 2.06707 0.00003 0.00000 0.00171 0.00169 2.06875 A2 2.06729 0.00005 0.00000 0.00177 0.00175 2.06903 A3 1.69734 -0.00007 0.00000 -0.00372 -0.00372 1.69363 A4 2.06579 0.00003 0.00000 0.00158 0.00155 2.06734 A5 1.69945 -0.00007 0.00000 -0.00371 -0.00370 1.69575 A6 1.69736 -0.00010 0.00000 -0.00436 -0.00435 1.69300 A7 1.95569 0.00004 0.00000 0.00021 0.00020 1.95589 A8 1.95505 0.00004 0.00000 0.00023 0.00023 1.95528 A9 1.86527 -0.00015 0.00000 -0.00050 -0.00050 1.86478 A10 1.92073 -0.00000 0.00000 0.00059 0.00059 1.92132 A11 1.88167 0.00004 0.00000 -0.00032 -0.00032 1.88135 A12 1.88160 0.00004 0.00000 -0.00029 -0.00029 1.88131 A13 1.95502 0.00002 0.00000 0.00012 0.00012 1.95514 A14 1.86494 -0.00015 0.00000 -0.00049 -0.00049 1.86445 A15 1.95615 0.00005 0.00000 0.00032 0.00032 1.95647 A16 1.88104 0.00004 0.00000 -0.00033 -0.00033 1.88071 A17 1.92072 -0.00000 0.00000 0.00060 0.00060 1.92132 A18 1.88212 0.00003 0.00000 -0.00031 -0.00031 1.88181 A19 1.95542 0.00001 0.00000 0.00006 0.00006 1.95548 A20 1.95606 0.00005 0.00000 0.00032 0.00032 1.95638 A21 1.86492 -0.00014 0.00000 -0.00045 -0.00045 1.86447 A22 1.92081 -0.00000 0.00000 0.00058 0.00058 1.92139 A23 1.88121 0.00005 0.00000 -0.00033 -0.00033 1.88089 A24 1.88151 0.00003 0.00000 -0.00026 -0.00026 1.88125 D1 -2.87623 0.00011 0.00000 0.00667 0.00667 -2.86956 D2 -0.70768 0.00016 0.00000 0.00778 0.00779 -0.69989 D3 1.34942 0.00013 0.00000 0.00725 0.00725 1.35667 D4 0.69834 -0.00016 0.00000 -0.00619 -0.00619 0.69215 D5 2.86689 -0.00011 0.00000 -0.00507 -0.00508 2.86182 D6 -1.35919 -0.00014 0.00000 -0.00561 -0.00561 -1.36481 D7 -1.08776 -0.00001 0.00000 0.00061 0.00061 -1.08715 D8 1.08080 0.00004 0.00000 0.00173 0.00173 1.08253 D9 3.13790 0.00001 0.00000 0.00119 0.00119 3.13909 D10 2.86322 -0.00011 0.00000 -0.00638 -0.00638 2.85683 D11 -1.36378 -0.00014 0.00000 -0.00701 -0.00701 -1.37080 D12 0.69434 -0.00016 0.00000 -0.00751 -0.00751 0.68683 D13 -0.71098 0.00017 0.00000 0.00651 0.00651 -0.70447 D14 1.34521 0.00014 0.00000 0.00588 0.00588 1.35109 D15 -2.87985 0.00012 0.00000 0.00538 0.00538 -2.87447 D16 1.07597 0.00001 0.00000 -0.00032 -0.00032 1.07565 D17 3.13215 -0.00002 0.00000 -0.00095 -0.00095 3.13120 D18 -1.09291 -0.00004 0.00000 -0.00145 -0.00145 -1.09436 D19 -2.86724 0.00011 0.00000 0.00758 0.00758 -2.85966 D20 -0.69800 0.00016 0.00000 0.00864 0.00864 -0.68937 D21 1.35933 0.00014 0.00000 0.00822 0.00823 1.36755 D22 0.70701 -0.00016 0.00000 -0.00530 -0.00530 0.70171 D23 2.87625 -0.00011 0.00000 -0.00425 -0.00425 2.87200 D24 -1.34961 -0.00013 0.00000 -0.00466 -0.00466 -1.35427 D25 -1.08116 -0.00002 0.00000 0.00115 0.00115 -1.08001 D26 1.08808 0.00003 0.00000 0.00221 0.00221 1.09029 D27 -3.13777 0.00001 0.00000 0.00179 0.00179 -3.13598 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.010138 0.001800 NO RMS Displacement 0.002878 0.001200 NO Predicted change in Energy=-9.483750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141552 -0.253068 0.087200 2 6 0 -0.020234 -0.035619 1.554225 3 1 0 1.020692 -0.008385 1.879801 4 1 0 -0.537866 0.868573 1.878095 5 1 0 -0.505614 -0.897263 2.046799 6 6 0 -1.447157 0.031061 -0.567880 7 1 0 -1.351464 0.115092 -1.651457 8 1 0 -2.106444 -0.829272 -0.353540 9 1 0 -1.923290 0.925510 -0.163333 10 6 0 0.786110 -1.214258 -0.568288 11 1 0 0.805118 -1.090604 -1.652118 12 1 0 1.797938 -1.147482 -0.165719 13 1 0 0.402721 -2.227333 -0.351253 14 17 0 1.134880 2.027341 -0.695385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488007 0.000000 3 H 2.150371 1.090995 0.000000 4 H 2.149988 1.091053 1.788340 0.000000 5 H 2.094649 1.104832 1.774149 1.774171 0.000000 6 C 1.488108 2.558102 3.476058 2.740627 2.929989 7 H 2.149967 3.474375 4.255837 3.699651 3.926503 8 H 2.094532 2.936277 3.929459 3.212992 2.885985 9 H 2.150907 2.737771 3.703185 2.467807 3.196403 10 C 1.487988 2.558211 2.739032 3.475038 2.933891 11 H 2.150088 3.474886 3.700286 4.254925 3.929044 12 H 2.150713 2.738649 2.466942 3.701032 3.203779 13 H 2.094325 2.934850 3.206746 3.929291 2.888738 14 Cl 2.728000 3.263562 3.284631 3.280796 4.331755 6 7 8 9 10 6 C 0.000000 7 H 1.091035 0.000000 8 H 1.104886 1.773811 0.000000 9 H 1.091054 1.788372 1.774538 0.000000 10 C 2.557010 2.740373 2.925953 3.476124 0.000000 11 H 2.739790 2.470738 3.198717 3.704781 1.091026 12 H 3.475823 3.704084 3.921828 4.259676 1.091017 13 H 2.927340 3.202288 2.872366 3.922506 1.104723 14 Cl 3.266238 3.279128 4.333968 3.293860 3.262784 11 12 13 14 11 H 0.000000 12 H 1.788381 0.000000 13 H 1.773788 1.774016 0.000000 14 Cl 3.278058 3.286288 4.330904 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4135618 2.0813230 2.0807265 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 218.1369841051 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.141552 -0.253068 0.087200 2 C 2 1.9255 1.100 -0.020234 -0.035619 1.554225 3 H 3 1.4430 1.100 1.020692 -0.008385 1.879801 4 H 4 1.4430 1.100 -0.537866 0.868573 1.878095 5 H 5 1.4430 1.100 -0.505614 -0.897263 2.046799 6 C 6 1.9255 1.100 -1.447157 0.031061 -0.567880 7 H 7 1.4430 1.100 -1.351464 0.115092 -1.651457 8 H 8 1.4430 1.100 -2.106444 -0.829272 -0.353540 9 H 9 1.4430 1.100 -1.923290 0.925510 -0.163333 10 C 10 1.9255 1.100 0.786110 -1.214258 -0.568288 11 H 11 1.4430 1.100 0.805118 -1.090604 -1.652118 12 H 12 1.4430 1.100 1.797938 -1.147482 -0.165719 13 H 13 1.4430 1.100 0.402721 -2.227333 -0.351253 14 Cl 14 1.9735 1.100 1.134880 2.027341 -0.695385 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.98D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001856 -0.003867 0.001062 Rot= 1.000000 0.000109 -0.000032 0.000088 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4113723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 1162 1093. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-15 for 1146 1103. Error on total polarization charges = 0.00611 SCF Done: E(RB3LYP) = -618.018244914 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012585320 0.022487987 -0.007705126 2 6 0.000001004 0.000000167 -0.000002327 3 1 0.000001792 -0.000005335 -0.000000111 4 1 -0.000001827 -0.000007299 0.000005212 5 1 0.000004723 -0.000008812 -0.000002150 6 6 -0.000001759 0.000005729 -0.000000717 7 1 -0.000002144 0.000004330 0.000001380 8 1 0.000003079 -0.000000332 -0.000003294 9 1 -0.000003238 -0.000002145 0.000006005 10 6 0.000007817 0.000006100 -0.000003827 11 1 0.000000013 0.000009629 -0.000004338 12 1 0.000001227 0.000003482 -0.000005400 13 1 0.000000989 0.000003174 -0.000010486 14 17 -0.012596996 -0.022496674 0.007725179 ------------------------------------------------------------------- Cartesian Forces: Max 0.022496674 RMS 0.005871506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026915848 RMS 0.003364482 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 31 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.59D-06 DEPred=-9.48D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 5.0454D-01 8.7673D-02 Trust test= 1.01D+00 RLast= 2.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00415 0.00418 0.00418 0.02040 0.04781 Eigenvalues --- 0.05303 0.05306 0.06017 0.06018 0.06019 Eigenvalues --- 0.08274 0.08294 0.15715 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17161 0.23078 0.23086 0.29548 0.29768 Eigenvalues --- 0.29771 0.34018 0.34018 0.34199 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36187 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.15346961D-03 Quartic linear search produced a step of 0.01239. Iteration 1 RMS(Cart)= 0.00014037 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81192 -0.00000 -0.00002 0.00001 -0.00001 2.81192 R2 2.81212 0.00000 -0.00002 0.00003 0.00001 2.81213 R3 2.81189 0.00000 -0.00002 0.00002 0.00000 2.81189 R4 5.15517 -0.02692 0.00000 0.00000 0.00000 5.15517 R5 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R6 2.06179 0.00000 -0.00000 0.00000 0.00000 2.06179 R7 2.08783 -0.00000 0.00000 -0.00000 0.00000 2.08783 R8 2.06176 0.00000 -0.00000 0.00000 0.00000 2.06176 R9 2.08793 -0.00000 0.00000 -0.00001 -0.00000 2.08793 R10 2.06179 0.00000 -0.00000 0.00000 -0.00000 2.06179 R11 2.06174 0.00000 -0.00000 0.00000 0.00000 2.06174 R12 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R13 2.08762 -0.00000 0.00000 -0.00000 0.00000 2.08763 A1 2.06875 0.00000 0.00002 0.00002 0.00004 2.06879 A2 2.06903 0.00000 0.00002 0.00001 0.00003 2.06906 A3 1.69363 0.00000 -0.00005 0.00004 -0.00001 1.69362 A4 2.06734 -0.00000 0.00002 -0.00002 -0.00000 2.06734 A5 1.69575 -0.00000 -0.00005 -0.00001 -0.00005 1.69569 A6 1.69300 -0.00000 -0.00005 -0.00004 -0.00009 1.69291 A7 1.95589 -0.00000 0.00000 -0.00001 -0.00001 1.95588 A8 1.95528 0.00000 0.00000 0.00001 0.00001 1.95529 A9 1.86478 -0.00000 -0.00001 0.00001 0.00000 1.86478 A10 1.92132 0.00000 0.00001 0.00000 0.00001 1.92133 A11 1.88135 -0.00000 -0.00000 -0.00001 -0.00002 1.88133 A12 1.88131 0.00000 -0.00000 0.00001 0.00000 1.88131 A13 1.95514 0.00000 0.00000 -0.00000 -0.00000 1.95514 A14 1.86445 -0.00000 -0.00001 0.00001 0.00000 1.86445 A15 1.95647 0.00000 0.00000 0.00001 0.00001 1.95648 A16 1.88071 -0.00000 -0.00000 -0.00002 -0.00002 1.88069 A17 1.92132 -0.00000 0.00001 -0.00000 0.00001 1.92132 A18 1.88181 0.00000 -0.00000 0.00001 0.00000 1.88181 A19 1.95548 -0.00000 0.00000 -0.00003 -0.00002 1.95545 A20 1.95638 0.00000 0.00000 0.00001 0.00002 1.95640 A21 1.86447 0.00000 -0.00001 0.00002 0.00001 1.86448 A22 1.92139 -0.00000 0.00001 -0.00001 -0.00000 1.92139 A23 1.88089 -0.00000 -0.00000 -0.00001 -0.00001 1.88087 A24 1.88125 0.00000 -0.00000 0.00002 0.00002 1.88127 D1 -2.86956 0.00000 0.00008 0.00016 0.00024 -2.86932 D2 -0.69989 0.00000 0.00010 0.00016 0.00026 -0.69963 D3 1.35667 0.00000 0.00009 0.00018 0.00027 1.35694 D4 0.69215 -0.00000 -0.00008 0.00016 0.00008 0.69223 D5 2.86182 -0.00000 -0.00006 0.00016 0.00009 2.86191 D6 -1.36481 -0.00000 -0.00007 0.00018 0.00011 -1.36470 D7 -1.08715 0.00000 0.00001 0.00018 0.00019 -1.08696 D8 1.08253 0.00000 0.00002 0.00018 0.00020 1.08273 D9 3.13909 0.00000 0.00001 0.00020 0.00021 3.13930 D10 2.85683 -0.00000 -0.00008 -0.00013 -0.00021 2.85662 D11 -1.37080 -0.00000 -0.00009 -0.00015 -0.00024 -1.37104 D12 0.68683 -0.00000 -0.00009 -0.00014 -0.00023 0.68660 D13 -0.70447 0.00000 0.00008 -0.00013 -0.00004 -0.70451 D14 1.35109 0.00000 0.00007 -0.00014 -0.00007 1.35102 D15 -2.87447 0.00000 0.00007 -0.00013 -0.00006 -2.87453 D16 1.07565 -0.00000 -0.00000 -0.00018 -0.00018 1.07546 D17 3.13120 -0.00000 -0.00001 -0.00020 -0.00021 3.13100 D18 -1.09436 -0.00000 -0.00002 -0.00018 -0.00020 -1.09455 D19 -2.85966 0.00000 0.00009 0.00021 0.00030 -2.85936 D20 -0.68937 0.00000 0.00011 0.00018 0.00029 -0.68907 D21 1.36755 0.00000 0.00010 0.00022 0.00033 1.36788 D22 0.70171 -0.00000 -0.00007 0.00020 0.00013 0.70184 D23 2.87200 -0.00000 -0.00005 0.00017 0.00012 2.87212 D24 -1.35427 -0.00000 -0.00006 0.00021 0.00015 -1.35411 D25 -1.08001 0.00000 0.00001 0.00023 0.00025 -1.07976 D26 1.09029 0.00000 0.00003 0.00021 0.00023 1.09052 D27 -3.13598 0.00000 0.00002 0.00025 0.00027 -3.13571 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-4.158740D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4881 -DE/DX = 0.0 ! ! R3 R(1,10) 1.488 -DE/DX = 0.0 ! ! R4 R(1,14) 2.728 -DE/DX = -0.0269 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0911 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1048 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1049 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0911 -DE/DX = 0.0 ! ! R11 R(10,11) 1.091 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5309 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.5469 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.0376 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.4499 -DE/DX = 0.0 ! ! A5 A(6,1,14) 97.1592 -DE/DX = 0.0 ! ! A6 A(10,1,14) 97.0019 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0645 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.0294 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.8438 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0835 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.7933 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.791 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.0215 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.8251 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.0973 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7567 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0833 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.8196 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0406 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.0924 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.8263 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0876 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.767 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.7878 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -164.4138 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -40.1007 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 77.7316 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 39.657 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 163.9701 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -78.1976 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.2888 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.0243 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8566 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 163.6844 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -78.5409 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 39.3524 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -40.363 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 77.4118 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -164.695 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.6301 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.4048 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.7019 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -163.8464 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -39.4977 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 78.355 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 40.2048 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 164.5535 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -77.5938 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.8799 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.4688 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.6785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142527 -0.254792 0.087823 2 6 0 -0.021156 -0.037251 1.554825 3 1 0 1.019791 -0.009845 1.880325 4 1 0 -0.538913 0.866871 1.878693 5 1 0 -0.506351 -0.898957 2.047476 6 6 0 -1.448104 0.029392 -0.567300 7 1 0 -1.352350 0.113539 -1.650864 8 1 0 -2.107384 -0.830981 -0.353111 9 1 0 -1.924287 0.923782 -0.162682 10 6 0 0.785156 -1.215948 -0.567691 11 1 0 0.804293 -1.092114 -1.651498 12 1 0 1.796944 -1.149303 -0.165001 13 1 0 0.401668 -2.229034 -0.350882 14 17 0 1.147059 2.048935 -0.702967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488001 0.000000 3 H 2.150359 1.090995 0.000000 4 H 2.149991 1.091054 1.788348 0.000000 5 H 2.094650 1.104834 1.774139 1.774174 0.000000 6 C 1.488112 2.558132 3.476049 2.740599 2.930152 7 H 2.149970 3.474371 4.255769 3.699589 3.926650 8 H 2.094535 2.936422 3.929596 3.213059 2.886303 9 H 2.150920 2.737759 3.703125 2.467735 3.196517 10 C 1.487991 2.558229 2.739073 3.475066 2.933867 11 H 2.150073 3.474853 3.700206 4.254888 3.929060 12 H 2.150725 2.738603 2.466919 3.701063 3.203576 13 H 2.094336 2.935032 3.207049 3.929418 2.888897 14 Cl 2.756000 3.288543 3.305778 3.302233 4.357610 6 7 8 9 10 6 C 0.000000 7 H 1.091036 0.000000 8 H 1.104884 1.773797 0.000000 9 H 1.091054 1.788377 1.774536 0.000000 10 C 2.557015 2.740389 2.925924 3.476141 0.000000 11 H 2.739810 2.470771 3.198728 3.704803 1.091027 12 H 3.475846 3.704134 3.921797 4.259724 1.091016 13 H 2.927283 3.202215 2.872264 3.922466 1.104724 14 Cl 3.291175 3.300198 4.359783 3.315275 3.287663 11 12 13 14 11 H 0.000000 12 H 1.788379 0.000000 13 H 1.773780 1.774026 0.000000 14 Cl 3.298998 3.307640 4.356672 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4135024 2.0516380 2.0510485 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 217.4170993964 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.142527 -0.254792 0.087823 2 C 2 1.9255 1.100 -0.021156 -0.037251 1.554825 3 H 3 1.4430 1.100 1.019791 -0.009845 1.880325 4 H 4 1.4430 1.100 -0.538913 0.866871 1.878693 5 H 5 1.4430 1.100 -0.506351 -0.898957 2.047476 6 C 6 1.9255 1.100 -1.448104 0.029392 -0.567300 7 H 7 1.4430 1.100 -1.352350 0.113539 -1.650864 8 H 8 1.4430 1.100 -2.107384 -0.830981 -0.353111 9 H 9 1.4430 1.100 -1.924287 0.923782 -0.162682 10 C 10 1.9255 1.100 0.785156 -1.215948 -0.567691 11 H 11 1.4430 1.100 0.804293 -1.092114 -1.651498 12 H 12 1.4430 1.100 1.796944 -1.149303 -0.165001 13 H 13 1.4430 1.100 0.401668 -2.229034 -0.350882 14 Cl 14 1.9735 1.100 1.147059 2.048935 -0.702967 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.00D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006635 0.011808 -0.004094 Rot= 1.000000 0.000019 -0.000007 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4177200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1180. Iteration 1 A*A^-1 deviation from orthogonality is 1.24D-15 for 1180 1177. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1180. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 813 89. Error on total polarization charges = 0.00620 SCF Done: E(RB3LYP) = -618.016823326 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011691187 0.020894450 -0.007164840 2 6 0.000276413 0.000488301 -0.000391009 3 1 0.000017832 -0.000019612 0.000018057 4 1 -0.000029176 -0.000008428 0.000026825 5 1 -0.000012603 -0.000038754 -0.000078833 6 6 0.000469564 0.000474516 -0.000072833 7 1 -0.000002318 -0.000010703 -0.000015192 8 1 0.000065076 -0.000038517 0.000037991 9 1 -0.000039471 0.000001977 0.000023372 10 6 0.000159107 0.000664876 -0.000088515 11 1 -0.000011298 0.000001830 -0.000022872 12 1 0.000023067 -0.000030684 0.000014824 13 1 -0.000060103 0.000042389 0.000031200 14 17 -0.012547277 -0.022421644 0.007681824 ------------------------------------------------------------------- Cartesian Forces: Max 0.022421644 RMS 0.005659367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026817427 RMS 0.003353958 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 32 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00415 0.00418 0.00418 0.02040 0.04781 Eigenvalues --- 0.05303 0.05306 0.06017 0.06018 0.06019 Eigenvalues --- 0.08274 0.08295 0.15715 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17161 0.23080 0.23088 0.29548 0.29768 Eigenvalues --- 0.29771 0.34018 0.34018 0.34199 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36187 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.77576279D-05 EMin= 4.15347043D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00287332 RMS(Int)= 0.00000866 Iteration 2 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000569 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81192 -0.00034 0.00000 -0.00133 -0.00133 2.81058 R2 2.81213 -0.00034 0.00000 -0.00132 -0.00132 2.81081 R3 2.81189 -0.00034 0.00000 -0.00130 -0.00130 2.81059 R4 5.20809 -0.02682 0.00000 0.00000 0.00000 5.20809 R5 2.06168 0.00002 0.00000 -0.00004 -0.00004 2.06164 R6 2.06179 0.00002 0.00000 -0.00004 -0.00004 2.06176 R7 2.08783 -0.00000 0.00000 0.00030 0.00030 2.08813 R8 2.06176 0.00002 0.00000 -0.00004 -0.00004 2.06172 R9 2.08793 -0.00000 0.00000 0.00028 0.00028 2.08820 R10 2.06179 0.00003 0.00000 -0.00003 -0.00003 2.06177 R11 2.06174 0.00002 0.00000 -0.00004 -0.00004 2.06170 R12 2.06172 0.00003 0.00000 -0.00003 -0.00003 2.06169 R13 2.08763 -0.00001 0.00000 0.00027 0.00027 2.08790 A1 2.06879 0.00003 0.00000 0.00165 0.00163 2.07042 A2 2.06906 0.00004 0.00000 0.00166 0.00163 2.07069 A3 1.69362 -0.00006 0.00000 -0.00353 -0.00352 1.69009 A4 2.06734 0.00002 0.00000 0.00146 0.00143 2.06877 A5 1.69569 -0.00008 0.00000 -0.00368 -0.00367 1.69202 A6 1.69291 -0.00010 0.00000 -0.00424 -0.00424 1.68867 A7 1.95588 0.00004 0.00000 0.00018 0.00018 1.95607 A8 1.95529 0.00004 0.00000 0.00027 0.00027 1.95556 A9 1.86478 -0.00014 0.00000 -0.00047 -0.00047 1.86431 A10 1.92133 -0.00000 0.00000 0.00059 0.00059 1.92192 A11 1.88133 0.00004 0.00000 -0.00035 -0.00035 1.88098 A12 1.88131 0.00003 0.00000 -0.00030 -0.00030 1.88101 A13 1.95514 0.00001 0.00000 0.00007 0.00007 1.95521 A14 1.86445 -0.00014 0.00000 -0.00042 -0.00042 1.86404 A15 1.95648 0.00005 0.00000 0.00031 0.00031 1.95679 A16 1.88069 0.00004 0.00000 -0.00032 -0.00032 1.88036 A17 1.92132 -0.00000 0.00000 0.00057 0.00057 1.92189 A18 1.88181 0.00003 0.00000 -0.00029 -0.00029 1.88152 A19 1.95545 0.00001 0.00000 0.00003 0.00003 1.95549 A20 1.95640 0.00005 0.00000 0.00034 0.00034 1.95674 A21 1.86448 -0.00014 0.00000 -0.00041 -0.00041 1.86407 A22 1.92139 -0.00000 0.00000 0.00055 0.00055 1.92194 A23 1.88087 0.00004 0.00000 -0.00035 -0.00035 1.88053 A24 1.88127 0.00003 0.00000 -0.00025 -0.00025 1.88102 D1 -2.86932 0.00010 0.00000 0.00672 0.00672 -2.86260 D2 -0.69963 0.00016 0.00000 0.00785 0.00785 -0.69178 D3 1.35694 0.00013 0.00000 0.00734 0.00734 1.36428 D4 0.69223 -0.00016 0.00000 -0.00581 -0.00581 0.68642 D5 2.86191 -0.00010 0.00000 -0.00468 -0.00468 2.85723 D6 -1.36470 -0.00013 0.00000 -0.00519 -0.00519 -1.36989 D7 -1.08696 -0.00002 0.00000 0.00078 0.00078 -1.08618 D8 1.08273 0.00004 0.00000 0.00191 0.00191 1.08464 D9 3.13930 0.00001 0.00000 0.00140 0.00140 3.14070 D10 2.85662 -0.00010 0.00000 -0.00643 -0.00643 2.85019 D11 -1.37104 -0.00013 0.00000 -0.00704 -0.00704 -1.37807 D12 0.68660 -0.00015 0.00000 -0.00747 -0.00748 0.67912 D13 -0.70451 0.00016 0.00000 0.00614 0.00614 -0.69837 D14 1.35102 0.00013 0.00000 0.00553 0.00553 1.35655 D15 -2.87453 0.00011 0.00000 0.00509 0.00509 -2.86944 D16 1.07546 0.00001 0.00000 -0.00058 -0.00058 1.07489 D17 3.13100 -0.00002 0.00000 -0.00119 -0.00119 3.12981 D18 -1.09455 -0.00004 0.00000 -0.00162 -0.00162 -1.09618 D19 -2.85936 0.00011 0.00000 0.00781 0.00781 -2.85155 D20 -0.68907 0.00016 0.00000 0.00883 0.00883 -0.68024 D21 1.36788 0.00013 0.00000 0.00847 0.00847 1.37634 D22 0.70184 -0.00015 0.00000 -0.00475 -0.00476 0.69708 D23 2.87212 -0.00011 0.00000 -0.00373 -0.00374 2.86838 D24 -1.35411 -0.00013 0.00000 -0.00410 -0.00410 -1.35822 D25 -1.07976 -0.00001 0.00000 0.00163 0.00163 -1.07813 D26 1.09052 0.00004 0.00000 0.00265 0.00265 1.09317 D27 -3.13571 0.00001 0.00000 0.00229 0.00229 -3.13342 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.009936 0.001800 NO RMS Displacement 0.002873 0.001200 NO Predicted change in Energy=-8.885959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145144 -0.259341 0.089570 2 6 0 -0.020969 -0.036796 1.554869 3 1 0 1.020541 -0.007735 1.878348 4 1 0 -0.539375 0.867510 1.877115 5 1 0 -0.504358 -0.897683 2.051070 6 6 0 -1.448098 0.029428 -0.567184 7 1 0 -1.350280 0.114557 -1.650466 8 1 0 -2.109901 -0.829794 -0.355417 9 1 0 -1.923022 0.924144 -0.161845 10 6 0 0.785117 -1.215782 -0.567621 11 1 0 0.804981 -1.088707 -1.651018 12 1 0 1.796218 -1.148793 -0.163315 13 1 0 0.403183 -2.230393 -0.354500 14 17 0 1.144947 2.043677 -0.702459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487295 0.000000 3 H 2.149849 1.090975 0.000000 4 H 2.149541 1.091034 1.788684 0.000000 5 H 2.093799 1.104991 1.774023 1.774089 0.000000 6 C 1.487415 2.558162 3.475080 2.739116 2.933502 7 H 2.149390 3.473348 4.253031 3.697071 3.929578 8 H 2.093728 2.939672 3.932575 3.214279 2.893709 9 H 2.150511 2.736479 3.700722 2.464760 3.198226 10 C 1.487301 2.558270 2.738168 3.474351 2.936234 11 H 2.149472 3.473675 3.697484 4.252269 3.931452 12 H 2.150340 2.736944 2.464158 3.699165 3.203000 13 H 2.093539 2.938956 3.210444 3.932623 2.895948 14 Cl 2.756000 3.283786 3.299140 3.297651 4.353587 6 7 8 9 10 6 C 0.000000 7 H 1.091016 0.000000 8 H 1.105030 1.773690 0.000000 9 H 1.091040 1.788703 1.774455 0.000000 10 C 2.556912 2.739028 2.928335 3.475335 0.000000 11 H 2.738848 2.468399 3.200337 3.702865 1.091005 12 H 3.475184 3.702448 3.923828 4.257912 1.090997 13 H 2.929039 3.202023 2.877024 3.924213 1.104867 14 Cl 3.286240 3.293384 4.355606 3.310294 3.282031 11 12 13 14 11 H 0.000000 12 H 1.788692 0.000000 13 H 1.773654 1.773967 0.000000 14 Cl 3.290466 3.302528 4.351892 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4133561 2.0567376 2.0560715 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 217.5487430007 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.145144 -0.259341 0.089570 2 C 2 1.9255 1.100 -0.020969 -0.036796 1.554869 3 H 3 1.4430 1.100 1.020541 -0.007735 1.878348 4 H 4 1.4430 1.100 -0.539375 0.867510 1.877115 5 H 5 1.4430 1.100 -0.504358 -0.897683 2.051070 6 C 6 1.9255 1.100 -1.448098 0.029428 -0.567184 7 H 7 1.4430 1.100 -1.350280 0.114557 -1.650466 8 H 8 1.4430 1.100 -2.109901 -0.829794 -0.355417 9 H 9 1.4430 1.100 -1.923022 0.924144 -0.161845 10 C 10 1.9255 1.100 0.785117 -1.215782 -0.567621 11 H 11 1.4430 1.100 0.804981 -1.088707 -1.651018 12 H 12 1.4430 1.100 1.796218 -1.148793 -0.163315 13 H 13 1.4430 1.100 0.403183 -2.230393 -0.354500 14 Cl 14 1.9735 1.100 1.144947 2.043677 -0.702459 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.00D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001845 -0.003764 0.000956 Rot= 1.000000 0.000139 -0.000051 0.000080 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4177200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1169. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 748 564. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1169. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-15 for 796 7. Error on total polarization charges = 0.00616 SCF Done: E(RB3LYP) = -618.016832300 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012394596 0.022125581 -0.007597058 2 6 0.000000565 -0.000000132 -0.000002703 3 1 0.000003379 -0.000004952 -0.000001335 4 1 -0.000000691 -0.000007743 0.000005144 5 1 0.000006817 -0.000007589 -0.000001664 6 6 -0.000003369 0.000004971 0.000000331 7 1 -0.000002620 0.000004018 0.000002410 8 1 0.000002571 0.000000396 -0.000001375 9 1 -0.000002507 -0.000001449 0.000006581 10 6 0.000006542 0.000003080 -0.000001282 11 1 -0.000001796 0.000009589 -0.000004767 12 1 0.000000769 0.000001904 -0.000006251 13 1 -0.000000046 0.000003448 -0.000010938 14 17 -0.012404209 -0.022131121 0.007612907 ------------------------------------------------------------------- Cartesian Forces: Max 0.022131121 RMS 0.005778636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026487867 RMS 0.003310984 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 32 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.97D-06 DEPred=-8.89D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 5.0454D-01 8.6594D-02 Trust test= 1.01D+00 RLast= 2.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.00418 0.00418 0.02024 0.04777 Eigenvalues --- 0.05299 0.05302 0.06021 0.06021 0.06022 Eigenvalues --- 0.08290 0.08314 0.15712 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17166 0.23180 0.23188 0.29559 0.29768 Eigenvalues --- 0.29776 0.34018 0.34019 0.34201 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36188 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.13281200D-03 Quartic linear search produced a step of 0.01130. Iteration 1 RMS(Cart)= 0.00018634 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81058 -0.00000 -0.00002 0.00000 -0.00001 2.81057 R2 2.81081 0.00000 -0.00001 0.00002 0.00001 2.81081 R3 2.81059 0.00000 -0.00001 0.00002 0.00000 2.81059 R4 5.20809 -0.02649 0.00000 0.00000 0.00000 5.20809 R5 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06165 R6 2.06176 -0.00000 -0.00000 -0.00000 -0.00000 2.06175 R7 2.08813 -0.00000 0.00000 -0.00000 0.00000 2.08813 R8 2.06172 0.00000 -0.00000 0.00000 0.00000 2.06172 R9 2.08820 -0.00000 0.00000 -0.00001 -0.00001 2.08820 R10 2.06177 0.00000 -0.00000 0.00000 -0.00000 2.06177 R11 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R12 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R13 2.08790 -0.00000 0.00000 -0.00000 -0.00000 2.08790 A1 2.07042 0.00000 0.00002 0.00002 0.00004 2.07046 A2 2.07069 -0.00000 0.00002 0.00000 0.00002 2.07071 A3 1.69009 0.00000 -0.00004 0.00006 0.00002 1.69011 A4 2.06877 -0.00000 0.00002 -0.00002 -0.00001 2.06877 A5 1.69202 -0.00000 -0.00004 -0.00003 -0.00008 1.69194 A6 1.68867 -0.00000 -0.00005 -0.00002 -0.00007 1.68861 A7 1.95607 -0.00000 0.00000 -0.00002 -0.00001 1.95605 A8 1.95556 0.00000 0.00000 0.00001 0.00002 1.95558 A9 1.86431 0.00000 -0.00001 0.00001 0.00000 1.86431 A10 1.92192 0.00000 0.00001 0.00001 0.00002 1.92194 A11 1.88098 -0.00000 -0.00000 -0.00002 -0.00002 1.88096 A12 1.88101 -0.00000 -0.00000 0.00000 -0.00000 1.88101 A13 1.95521 -0.00000 0.00000 -0.00001 -0.00001 1.95520 A14 1.86404 0.00000 -0.00000 0.00001 0.00001 1.86404 A15 1.95679 0.00000 0.00000 0.00001 0.00001 1.95680 A16 1.88036 -0.00000 -0.00000 -0.00001 -0.00001 1.88035 A17 1.92189 0.00000 0.00001 -0.00000 0.00000 1.92189 A18 1.88152 0.00000 -0.00000 0.00001 0.00001 1.88152 A19 1.95549 -0.00000 0.00000 -0.00004 -0.00003 1.95545 A20 1.95674 0.00000 0.00000 0.00002 0.00003 1.95676 A21 1.86407 0.00000 -0.00000 0.00001 0.00001 1.86408 A22 1.92194 0.00000 0.00001 -0.00000 0.00000 1.92194 A23 1.88053 0.00000 -0.00000 -0.00001 -0.00002 1.88051 A24 1.88102 0.00000 -0.00000 0.00002 0.00002 1.88104 D1 -2.86260 0.00000 0.00008 0.00023 0.00031 -2.86229 D2 -0.69178 0.00000 0.00009 0.00025 0.00033 -0.69144 D3 1.36428 0.00000 0.00008 0.00026 0.00034 1.36463 D4 0.68642 -0.00000 -0.00007 0.00024 0.00017 0.68659 D5 2.85723 0.00000 -0.00005 0.00025 0.00020 2.85743 D6 -1.36989 0.00000 -0.00006 0.00027 0.00021 -1.36968 D7 -1.08618 -0.00000 0.00001 0.00023 0.00024 -1.08594 D8 1.08464 0.00000 0.00002 0.00024 0.00026 1.08491 D9 3.14070 0.00000 0.00002 0.00026 0.00027 3.14097 D10 2.85019 0.00000 -0.00007 -0.00010 -0.00017 2.85002 D11 -1.37807 -0.00000 -0.00008 -0.00011 -0.00019 -1.37826 D12 0.67912 -0.00000 -0.00008 -0.00009 -0.00017 0.67895 D13 -0.69837 0.00000 0.00007 -0.00010 -0.00003 -0.69840 D14 1.35655 0.00000 0.00006 -0.00011 -0.00005 1.35650 D15 -2.86944 0.00000 0.00006 -0.00009 -0.00003 -2.86947 D16 1.07489 -0.00000 -0.00001 -0.00014 -0.00015 1.07474 D17 3.12981 -0.00000 -0.00001 -0.00016 -0.00017 3.12964 D18 -1.09618 -0.00000 -0.00002 -0.00014 -0.00015 -1.09633 D19 -2.85155 0.00000 0.00009 0.00030 0.00039 -2.85115 D20 -0.68024 0.00000 0.00010 0.00029 0.00039 -0.67985 D21 1.37634 0.00000 0.00010 0.00033 0.00043 1.37677 D22 0.69708 -0.00000 -0.00005 0.00030 0.00025 0.69733 D23 2.86838 -0.00000 -0.00004 0.00028 0.00024 2.86863 D24 -1.35822 -0.00000 -0.00005 0.00033 0.00028 -1.35793 D25 -1.07813 0.00000 0.00002 0.00036 0.00038 -1.07775 D26 1.09317 0.00000 0.00003 0.00034 0.00037 1.09355 D27 -3.13342 0.00001 0.00003 0.00038 0.00041 -3.13301 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-5.639746D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4873 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4874 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4873 -DE/DX = 0.0 ! ! R4 R(1,14) 2.756 -DE/DX = -0.0265 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.105 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.105 -DE/DX = 0.0 ! ! R10 R(6,9) 1.091 -DE/DX = 0.0 ! ! R11 R(10,11) 1.091 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1049 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.6265 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.642 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.8352 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.5318 -DE/DX = 0.0 ! ! A5 A(6,1,14) 96.9456 -DE/DX = 0.0 ! ! A6 A(10,1,14) 96.7539 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0744 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.0454 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.8168 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.1179 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.7721 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.7737 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.0255 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.8014 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.1158 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.737 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.1161 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.803 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0412 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1128 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.8036 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.1192 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.7462 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.7745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -164.0147 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -39.636 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 78.1676 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 39.3288 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 163.7074 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -78.489 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.2333 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.1454 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.949 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 163.3037 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -78.9579 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 38.9109 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -40.0139 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 77.7246 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -164.4067 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.5864 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.3249 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.8064 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -163.3815 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -38.975 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 78.8588 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 39.9397 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 164.3462 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -77.82 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.7723 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.6343 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.532 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146109 -0.261056 0.090194 2 6 0 -0.021884 -0.038426 1.555469 3 1 0 1.019647 -0.009120 1.878862 4 1 0 -0.540485 0.865760 1.877734 5 1 0 -0.505015 -0.899418 2.051738 6 6 0 -1.449037 0.027763 -0.566599 7 1 0 -1.351159 0.112967 -1.649870 8 1 0 -2.110846 -0.831477 -0.354943 9 1 0 -1.923987 0.922447 -0.161220 10 6 0 0.784162 -1.217478 -0.567012 11 1 0 0.804227 -1.090155 -1.650378 12 1 0 1.795201 -1.150715 -0.162518 13 1 0 0.402046 -2.232088 -0.354208 14 17 0 1.157082 2.065287 -0.710103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487288 0.000000 3 H 2.149835 1.090976 0.000000 4 H 2.149545 1.091034 1.788695 0.000000 5 H 2.093794 1.104992 1.774010 1.774088 0.000000 6 C 1.487419 2.558187 3.475059 2.739063 2.933689 7 H 2.149386 3.473340 4.252949 3.697010 3.929731 8 H 2.093733 2.939790 3.932702 3.214264 2.894033 9 H 2.150520 2.736475 3.700639 2.464675 3.198415 10 C 1.487302 2.558281 2.738226 3.474386 2.936153 11 H 2.149450 3.473622 3.697374 4.252226 3.931432 12 H 2.150359 2.736871 2.464134 3.699220 3.202667 13 H 2.093546 2.939173 3.210860 3.932759 2.896092 14 Cl 2.784000 3.308835 3.320361 3.319262 4.379476 6 7 8 9 10 6 C 0.000000 7 H 1.091016 0.000000 8 H 1.105026 1.773678 0.000000 9 H 1.091040 1.788706 1.774456 0.000000 10 C 2.556913 2.739026 2.928317 3.475344 0.000000 11 H 2.738890 2.468439 3.200424 3.702879 1.091006 12 H 3.475223 3.702525 3.923792 4.257976 1.090996 13 H 2.928915 3.201836 2.876863 3.924126 1.104867 14 Cl 3.311187 3.314512 4.381408 3.331718 3.306977 11 12 13 14 11 H 0.000000 12 H 1.788693 0.000000 13 H 1.773644 1.773976 0.000000 14 Cl 3.311411 3.324111 4.377691 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4133143 2.0275063 2.0268499 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 216.8377101118 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.146109 -0.261056 0.090194 2 C 2 1.9255 1.100 -0.021884 -0.038426 1.555469 3 H 3 1.4430 1.100 1.019647 -0.009120 1.878862 4 H 4 1.4430 1.100 -0.540485 0.865760 1.877734 5 H 5 1.4430 1.100 -0.505015 -0.899418 2.051738 6 C 6 1.9255 1.100 -1.449037 0.027763 -0.566599 7 H 7 1.4430 1.100 -1.351159 0.112967 -1.649870 8 H 8 1.4430 1.100 -2.110846 -0.831477 -0.354943 9 H 9 1.4430 1.100 -1.923987 0.922447 -0.161220 10 C 10 1.9255 1.100 0.784162 -1.217478 -0.567012 11 H 11 1.4430 1.100 0.804227 -1.090155 -1.650378 12 H 12 1.4430 1.100 1.795201 -1.150715 -0.162518 13 H 13 1.4430 1.100 0.402046 -2.232088 -0.354208 14 Cl 14 1.9735 1.100 1.157082 2.065287 -0.710103 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.02D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006625 0.011818 -0.004117 Rot= 1.000000 0.000023 -0.000011 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4219788. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 257. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 698 556. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 1181. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 720 503. Error on total polarization charges = 0.00626 SCF Done: E(RB3LYP) = -618.015433670 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011522122 0.020574772 -0.007070039 2 6 0.000265827 0.000471701 -0.000379953 3 1 0.000020231 -0.000020347 0.000017009 4 1 -0.000028173 -0.000006988 0.000028751 5 1 -0.000009032 -0.000036573 -0.000073653 6 6 0.000455014 0.000457561 -0.000070484 7 1 -0.000002181 -0.000010453 -0.000015151 8 1 0.000060932 -0.000035369 0.000037379 9 1 -0.000038735 0.000001455 0.000024200 10 6 0.000150110 0.000639927 -0.000077976 11 1 -0.000011663 -0.000003169 -0.000025545 12 1 0.000026589 -0.000027873 0.000014395 13 1 -0.000057886 0.000040461 0.000027484 14 17 -0.012353154 -0.022045105 0.007563584 ------------------------------------------------------------------- Cartesian Forces: Max 0.022045105 RMS 0.005570296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026377915 RMS 0.003298902 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 33 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00413 0.00418 0.00418 0.02024 0.04777 Eigenvalues --- 0.05299 0.05302 0.06021 0.06021 0.06022 Eigenvalues --- 0.08290 0.08314 0.15712 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17166 0.23181 0.23189 0.29559 0.29768 Eigenvalues --- 0.29776 0.34018 0.34019 0.34201 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36188 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.66915732D-05 EMin= 4.13281290D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00286233 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000538 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81057 -0.00032 0.00000 -0.00128 -0.00128 2.80929 R2 2.81081 -0.00033 0.00000 -0.00125 -0.00125 2.80956 R3 2.81059 -0.00032 0.00000 -0.00123 -0.00123 2.80936 R4 5.26100 -0.02638 0.00000 0.00000 -0.00000 5.26100 R5 2.06165 0.00002 0.00000 -0.00003 -0.00003 2.06161 R6 2.06175 0.00002 0.00000 -0.00003 -0.00003 2.06172 R7 2.08813 -0.00000 0.00000 0.00029 0.00029 2.08842 R8 2.06172 0.00002 0.00000 -0.00003 -0.00003 2.06169 R9 2.08820 -0.00000 0.00000 0.00026 0.00026 2.08845 R10 2.06177 0.00003 0.00000 -0.00002 -0.00002 2.06174 R11 2.06170 0.00002 0.00000 -0.00003 -0.00003 2.06167 R12 2.06168 0.00003 0.00000 -0.00002 -0.00002 2.06166 R13 2.08790 -0.00001 0.00000 0.00026 0.00026 2.08816 A1 2.07046 0.00004 0.00000 0.00160 0.00158 2.07203 A2 2.07071 0.00003 0.00000 0.00154 0.00152 2.07223 A3 1.69011 -0.00006 0.00000 -0.00333 -0.00332 1.68679 A4 2.06877 0.00003 0.00000 0.00136 0.00134 2.07011 A5 1.69194 -0.00008 0.00000 -0.00371 -0.00370 1.68824 A6 1.68861 -0.00009 0.00000 -0.00411 -0.00411 1.68450 A7 1.95605 0.00003 0.00000 0.00015 0.00015 1.95621 A8 1.95558 0.00004 0.00000 0.00031 0.00031 1.95588 A9 1.86431 -0.00014 0.00000 -0.00045 -0.00045 1.86386 A10 1.92194 -0.00000 0.00000 0.00059 0.00059 1.92253 A11 1.88096 0.00003 0.00000 -0.00039 -0.00039 1.88057 A12 1.88101 0.00003 0.00000 -0.00030 -0.00030 1.88070 A13 1.95520 0.00001 0.00000 0.00004 0.00004 1.95525 A14 1.86404 -0.00013 0.00000 -0.00034 -0.00034 1.86370 A15 1.95680 0.00005 0.00000 0.00029 0.00029 1.95709 A16 1.88035 0.00004 0.00000 -0.00031 -0.00031 1.88004 A17 1.92189 -0.00000 0.00000 0.00054 0.00054 1.92243 A18 1.88152 0.00003 0.00000 -0.00028 -0.00028 1.88124 A19 1.95545 0.00002 0.00000 0.00002 0.00002 1.95547 A20 1.95676 0.00005 0.00000 0.00035 0.00035 1.95711 A21 1.86408 -0.00013 0.00000 -0.00037 -0.00037 1.86371 A22 1.92194 -0.00000 0.00000 0.00052 0.00052 1.92247 A23 1.88051 0.00004 0.00000 -0.00039 -0.00039 1.88012 A24 1.88104 0.00003 0.00000 -0.00021 -0.00021 1.88082 D1 -2.86229 0.00010 0.00000 0.00677 0.00677 -2.85551 D2 -0.69144 0.00015 0.00000 0.00791 0.00791 -0.68354 D3 1.36463 0.00013 0.00000 0.00743 0.00743 1.37206 D4 0.68659 -0.00015 0.00000 -0.00546 -0.00547 0.68113 D5 2.85743 -0.00010 0.00000 -0.00433 -0.00433 2.85310 D6 -1.36968 -0.00012 0.00000 -0.00480 -0.00480 -1.37449 D7 -1.08594 -0.00002 0.00000 0.00090 0.00090 -1.08504 D8 1.08491 0.00003 0.00000 0.00203 0.00203 1.08694 D9 3.14097 0.00001 0.00000 0.00156 0.00156 -3.14065 D10 2.85002 -0.00010 0.00000 -0.00646 -0.00646 2.84356 D11 -1.37826 -0.00013 0.00000 -0.00703 -0.00703 -1.38529 D12 0.67895 -0.00014 0.00000 -0.00743 -0.00743 0.67152 D13 -0.69840 0.00015 0.00000 0.00580 0.00580 -0.69260 D14 1.35650 0.00013 0.00000 0.00523 0.00523 1.36174 D15 -2.86947 0.00011 0.00000 0.00484 0.00484 -2.86463 D16 1.07474 0.00001 0.00000 -0.00081 -0.00081 1.07393 D17 3.12964 -0.00002 0.00000 -0.00138 -0.00138 3.12826 D18 -1.09633 -0.00004 0.00000 -0.00177 -0.00177 -1.09811 D19 -2.85115 0.00010 0.00000 0.00784 0.00784 -2.84331 D20 -0.67985 0.00015 0.00000 0.00882 0.00882 -0.67103 D21 1.37677 0.00013 0.00000 0.00853 0.00853 1.38530 D22 0.69733 -0.00015 0.00000 -0.00443 -0.00444 0.69289 D23 2.86863 -0.00010 0.00000 -0.00346 -0.00346 2.86517 D24 -1.35793 -0.00013 0.00000 -0.00375 -0.00375 -1.36169 D25 -1.07775 -0.00001 0.00000 0.00194 0.00194 -1.07581 D26 1.09355 0.00004 0.00000 0.00292 0.00292 1.09646 D27 -3.13301 0.00002 0.00000 0.00262 0.00262 -3.13039 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.009709 0.001800 NO RMS Displacement 0.002862 0.001200 NO Predicted change in Energy=-8.352380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148659 -0.265473 0.091932 2 6 0 -0.021686 -0.037971 1.555535 3 1 0 1.020411 -0.006888 1.876879 4 1 0 -0.541079 0.866268 1.876313 5 1 0 -0.502819 -0.898269 2.055280 6 6 0 -1.449009 0.027824 -0.566481 7 1 0 -1.349027 0.114130 -1.649457 8 1 0 -2.113284 -0.830309 -0.357365 9 1 0 -1.922775 0.922770 -0.160329 10 6 0 0.784097 -1.217350 -0.566872 11 1 0 0.805028 -1.086738 -1.649814 12 1 0 1.794429 -1.150436 -0.160672 13 1 0 0.403342 -2.233416 -0.357894 14 17 0 1.154871 2.060149 -0.709908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486611 0.000000 3 H 2.149332 1.090959 0.000000 4 H 2.149150 1.091016 1.789036 0.000000 5 H 2.092987 1.105145 1.773869 1.774002 0.000000 6 C 1.486755 2.558229 3.474082 2.737621 2.937100 7 H 2.148817 3.472311 4.250168 3.694529 3.932696 8 H 2.093002 2.943088 3.935722 3.215512 2.901564 9 H 2.150127 2.735207 3.698219 2.461745 3.200217 10 C 1.486650 2.558287 2.737331 3.473717 2.938307 11 H 2.148878 3.472410 3.694594 4.249683 3.933663 12 H 2.150015 2.735182 2.461387 3.697432 3.201778 13 H 2.092809 2.943100 3.214407 3.935944 2.902956 14 Cl 2.784000 3.304334 3.313939 3.315137 4.375664 6 7 8 9 10 6 C 0.000000 7 H 1.091000 0.000000 8 H 1.105162 1.773571 0.000000 9 H 1.091028 1.789018 1.774374 0.000000 10 C 2.556799 2.737709 2.930616 3.474558 0.000000 11 H 2.737982 2.466179 3.201988 3.701027 1.090990 12 H 3.474604 3.700936 3.925734 4.256266 1.090985 13 H 2.930515 3.201547 2.881338 3.925731 1.105005 14 Cl 3.306222 3.307453 4.377199 3.326796 3.301505 11 12 13 14 11 H 0.000000 12 H 1.788998 0.000000 13 H 1.773493 1.773941 0.000000 14 Cl 3.302834 3.319421 4.373032 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4131917 2.0323885 2.0316565 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 216.9644589742 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.148659 -0.265473 0.091932 2 C 2 1.9255 1.100 -0.021686 -0.037971 1.555535 3 H 3 1.4430 1.100 1.020411 -0.006888 1.876879 4 H 4 1.4430 1.100 -0.541079 0.866268 1.876313 5 H 5 1.4430 1.100 -0.502819 -0.898269 2.055280 6 C 6 1.9255 1.100 -1.449009 0.027824 -0.566481 7 H 7 1.4430 1.100 -1.349027 0.114130 -1.649457 8 H 8 1.4430 1.100 -2.113284 -0.830309 -0.357365 9 H 9 1.4430 1.100 -1.922775 0.922770 -0.160329 10 C 10 1.9255 1.100 0.784097 -1.217350 -0.566872 11 H 11 1.4430 1.100 0.805028 -1.086738 -1.649814 12 H 12 1.4430 1.100 1.794429 -1.150436 -0.160672 13 H 13 1.4430 1.100 0.403342 -2.233416 -0.357894 14 Cl 14 1.9735 1.100 1.154871 2.060149 -0.709908 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.02D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001857 -0.003664 0.000849 Rot= 1.000000 0.000167 -0.000070 0.000066 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4226907. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1176 1051. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1173 1048. Error on total polarization charges = 0.00622 SCF Done: E(RB3LYP) = -618.015442118 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012203016 0.021767392 -0.007494288 2 6 -0.000000338 -0.000001028 -0.000001997 3 1 0.000005208 -0.000003272 -0.000002375 4 1 0.000001197 -0.000006362 0.000004220 5 1 0.000009121 -0.000005795 -0.000001328 6 6 -0.000002801 0.000006238 0.000000439 7 1 -0.000003155 0.000002706 0.000003655 8 1 0.000001805 -0.000000138 0.000001007 9 1 -0.000002522 -0.000001609 0.000007208 10 6 0.000004487 0.000000974 0.000000123 11 1 -0.000002988 0.000009025 -0.000005306 12 1 0.000000583 0.000001732 -0.000006443 13 1 0.000000617 0.000003481 -0.000009227 14 17 -0.012214229 -0.021773343 0.007504312 ------------------------------------------------------------------- Cartesian Forces: Max 0.021773343 RMS 0.005687242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026068762 RMS 0.003258596 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 33 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.45D-06 DEPred=-8.35D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 5.0454D-01 8.5466D-02 Trust test= 1.01D+00 RLast= 2.85D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00411 0.00418 0.00418 0.02008 0.04775 Eigenvalues --- 0.05296 0.05298 0.06023 0.06024 0.06025 Eigenvalues --- 0.08306 0.08329 0.15708 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17175 0.23277 0.23285 0.29562 0.29768 Eigenvalues --- 0.29782 0.34018 0.34019 0.34202 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36188 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10867073D-08 EMin= 4.10693343D-03 Quartic linear search produced a step of 0.01267. Iteration 1 RMS(Cart)= 0.00019838 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80929 -0.00000 -0.00002 0.00000 -0.00001 2.80927 R2 2.80956 0.00000 -0.00002 0.00002 0.00000 2.80956 R3 2.80936 0.00000 -0.00002 0.00001 -0.00000 2.80936 R4 5.26100 -0.02607 -0.00000 0.00000 0.00000 5.26100 R5 2.06161 0.00000 -0.00000 0.00000 0.00000 2.06162 R6 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R7 2.08842 -0.00000 0.00000 -0.00000 -0.00000 2.08842 R8 2.06169 0.00000 -0.00000 0.00000 -0.00000 2.06169 R9 2.08845 -0.00000 0.00000 -0.00001 -0.00001 2.08845 R10 2.06174 0.00000 -0.00000 0.00000 0.00000 2.06174 R11 2.06167 0.00000 -0.00000 0.00000 0.00000 2.06168 R12 2.06166 -0.00000 -0.00000 -0.00000 -0.00000 2.06166 R13 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08815 A1 2.07203 0.00000 0.00002 0.00002 0.00004 2.07207 A2 2.07223 -0.00000 0.00002 -0.00001 0.00001 2.07224 A3 1.68679 0.00001 -0.00004 0.00008 0.00004 1.68682 A4 2.07011 -0.00000 0.00002 -0.00001 0.00000 2.07011 A5 1.68824 -0.00001 -0.00005 -0.00007 -0.00012 1.68812 A6 1.68450 -0.00000 -0.00005 -0.00001 -0.00006 1.68444 A7 1.95621 -0.00000 0.00000 -0.00002 -0.00001 1.95619 A8 1.95588 0.00000 0.00000 0.00001 0.00002 1.95590 A9 1.86386 -0.00000 -0.00001 0.00001 -0.00000 1.86386 A10 1.92253 0.00000 0.00001 0.00001 0.00002 1.92254 A11 1.88057 -0.00000 -0.00000 -0.00002 -0.00002 1.88054 A12 1.88070 0.00000 -0.00000 0.00001 0.00000 1.88071 A13 1.95525 -0.00000 0.00000 -0.00002 -0.00002 1.95523 A14 1.86370 0.00000 -0.00000 0.00002 0.00001 1.86371 A15 1.95709 0.00000 0.00000 0.00000 0.00000 1.95709 A16 1.88004 0.00000 -0.00000 -0.00000 -0.00001 1.88003 A17 1.92243 0.00000 0.00001 -0.00000 0.00000 1.92243 A18 1.88124 0.00000 -0.00000 0.00001 0.00001 1.88125 A19 1.95547 -0.00000 0.00000 -0.00004 -0.00004 1.95544 A20 1.95711 0.00000 0.00000 0.00002 0.00002 1.95713 A21 1.86371 0.00000 -0.00000 0.00002 0.00001 1.86373 A22 1.92247 0.00000 0.00001 -0.00000 0.00000 1.92247 A23 1.88012 0.00000 -0.00000 -0.00000 -0.00001 1.88012 A24 1.88082 -0.00000 -0.00000 0.00001 0.00001 1.88083 D1 -2.85551 0.00000 0.00009 0.00025 0.00033 -2.85518 D2 -0.68354 0.00000 0.00010 0.00026 0.00036 -0.68318 D3 1.37206 0.00000 0.00009 0.00028 0.00037 1.37243 D4 0.68113 -0.00000 -0.00007 0.00025 0.00018 0.68131 D5 2.85310 0.00000 -0.00005 0.00026 0.00020 2.85331 D6 -1.37449 0.00000 -0.00006 0.00028 0.00022 -1.37427 D7 -1.08504 -0.00000 0.00001 0.00021 0.00023 -1.08481 D8 1.08694 -0.00000 0.00003 0.00022 0.00025 1.08719 D9 -3.14065 0.00000 0.00002 0.00024 0.00026 -3.14039 D10 2.84356 0.00000 -0.00008 -0.00010 -0.00018 2.84338 D11 -1.38529 -0.00000 -0.00009 -0.00010 -0.00019 -1.38548 D12 0.67152 0.00000 -0.00009 -0.00008 -0.00017 0.67135 D13 -0.69260 0.00000 0.00007 -0.00010 -0.00002 -0.69262 D14 1.36174 0.00000 0.00007 -0.00010 -0.00004 1.36170 D15 -2.86463 0.00000 0.00006 -0.00008 -0.00002 -2.86465 D16 1.07393 -0.00000 -0.00001 -0.00015 -0.00016 1.07377 D17 3.12826 -0.00000 -0.00002 -0.00015 -0.00017 3.12809 D18 -1.09811 -0.00000 -0.00002 -0.00013 -0.00015 -1.09826 D19 -2.84331 0.00000 0.00010 0.00032 0.00041 -2.84289 D20 -0.67103 -0.00000 0.00011 0.00029 0.00041 -0.67063 D21 1.38530 0.00000 0.00011 0.00033 0.00044 1.38574 D22 0.69289 -0.00000 -0.00006 0.00031 0.00026 0.69315 D23 2.86517 -0.00000 -0.00004 0.00029 0.00025 2.86541 D24 -1.36169 -0.00000 -0.00005 0.00033 0.00028 -1.36141 D25 -1.07581 0.00001 0.00002 0.00040 0.00043 -1.07539 D26 1.09646 0.00001 0.00004 0.00038 0.00042 1.09688 D27 -3.13039 0.00001 0.00003 0.00042 0.00045 -3.12994 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-6.861884D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4866 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4868 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4866 -DE/DX = 0.0 ! ! R4 R(1,14) 2.784 -DE/DX = -0.0261 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1051 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1052 -DE/DX = 0.0 ! ! R10 R(6,9) 1.091 -DE/DX = 0.0 ! ! R11 R(10,11) 1.091 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.105 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.7188 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.7301 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.6458 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.6083 -DE/DX = 0.0 ! ! A5 A(6,1,14) 96.7291 -DE/DX = 0.0 ! ! A6 A(10,1,14) 96.5146 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0824 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.0639 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.7913 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.1527 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.7486 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.7563 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.0273 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.782 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.1328 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7181 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.1471 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.7872 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0404 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.134 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.783 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.1493 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.7232 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.7632 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -163.6089 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -39.1637 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 78.6132 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 39.0256 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 163.4708 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -78.7523 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.1682 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.277 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.946 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 162.9238 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -79.3715 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 38.4755 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -39.6829 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 78.0217 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -164.1313 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.5315 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.2361 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.9169 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.9096 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -38.4473 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 79.3717 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 39.6998 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 164.162 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -78.0189 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.6396 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.8227 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.3582 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149626 -0.267194 0.092560 2 6 0 -0.022600 -0.039611 1.556139 3 1 0 1.019518 -0.008278 1.877392 4 1 0 -0.542193 0.864503 1.876941 5 1 0 -0.503463 -0.900021 2.055949 6 6 0 -1.449942 0.026170 -0.565894 7 1 0 -1.349885 0.112558 -1.648856 8 1 0 -2.114241 -0.831969 -0.356897 9 1 0 -1.923718 0.921093 -0.159701 10 6 0 0.783142 -1.219052 -0.566254 11 1 0 0.804293 -1.088178 -1.649161 12 1 0 1.793406 -1.152372 -0.159846 13 1 0 0.402204 -2.235116 -0.357604 14 17 0 1.166946 2.081761 -0.717622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486604 0.000000 3 H 2.149317 1.090961 0.000000 4 H 2.149154 1.091015 1.789047 0.000000 5 H 2.092981 1.105145 1.773855 1.774004 0.000000 6 C 1.486756 2.558252 3.474056 2.737563 2.937297 7 H 2.148805 3.472295 4.250070 3.694460 3.932852 8 H 2.093011 2.943212 3.935855 3.215491 2.901906 9 H 2.150131 2.735198 3.698123 2.461651 3.200420 10 C 1.486649 2.558291 2.737381 3.473747 2.938211 11 H 2.148853 3.472347 3.694467 4.249634 3.933633 12 H 2.150028 2.735090 2.461340 3.697473 3.201412 13 H 2.092817 2.943316 3.214824 3.936079 2.903093 14 Cl 2.812000 3.329448 3.335280 3.336860 4.401589 6 7 8 9 10 6 C 0.000000 7 H 1.091000 0.000000 8 H 1.105159 1.773564 0.000000 9 H 1.091028 1.789020 1.774376 0.000000 10 C 2.556803 2.737703 2.930613 3.474564 0.000000 11 H 2.738031 2.466222 3.202098 3.701041 1.090992 12 H 3.474642 3.701010 3.925708 4.256320 1.090984 13 H 2.930400 3.201362 2.881200 3.925651 1.105004 14 Cl 3.331152 3.328573 4.402968 3.348228 3.326497 11 12 13 14 11 H 0.000000 12 H 1.789001 0.000000 13 H 1.773489 1.773946 0.000000 14 Cl 3.323822 3.341134 4.398848 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4131572 2.0036194 2.0029027 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 216.2624374171 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.149626 -0.267194 0.092560 2 C 2 1.9255 1.100 -0.022600 -0.039611 1.556139 3 H 3 1.4430 1.100 1.019518 -0.008278 1.877392 4 H 4 1.4430 1.100 -0.542193 0.864503 1.876941 5 H 5 1.4430 1.100 -0.503463 -0.900021 2.055949 6 C 6 1.9255 1.100 -1.449942 0.026170 -0.565894 7 H 7 1.4430 1.100 -1.349885 0.112558 -1.648856 8 H 8 1.4430 1.100 -2.114241 -0.831969 -0.356897 9 H 9 1.4430 1.100 -1.923718 0.921093 -0.159701 10 C 10 1.9255 1.100 0.783142 -1.219052 -0.566254 11 H 11 1.4430 1.100 0.804293 -1.088178 -1.649161 12 H 12 1.4430 1.100 1.793406 -1.152372 -0.159846 13 H 13 1.4430 1.100 0.402204 -2.235116 -0.357604 14 Cl 14 1.9735 1.100 1.166946 2.081761 -0.717622 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.03D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006602 0.011813 -0.004143 Rot= 1.000000 0.000028 -0.000016 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4255443. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1186. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 835 59. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1186. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1183 983. Error on total polarization charges = 0.00631 SCF Done: E(RB3LYP) = -618.014065971 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011354906 0.020262237 -0.006980841 2 6 0.000252462 0.000450982 -0.000367970 3 1 0.000024088 -0.000018826 0.000014982 4 1 -0.000029417 -0.000006238 0.000030729 5 1 -0.000005494 -0.000033066 -0.000068675 6 6 0.000443009 0.000444594 -0.000071014 7 1 -0.000004109 -0.000011127 -0.000015721 8 1 0.000057155 -0.000033217 0.000037050 9 1 -0.000039047 -0.000000976 0.000024942 10 6 0.000141999 0.000614534 -0.000067479 11 1 -0.000012424 -0.000011110 -0.000027740 12 1 0.000029800 -0.000020680 0.000011932 13 1 -0.000054511 0.000038689 0.000025480 14 17 -0.012158418 -0.021675796 0.007454325 ------------------------------------------------------------------- Cartesian Forces: Max 0.021675796 RMS 0.005483063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025946745 RMS 0.003244890 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 34 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00411 0.00418 0.00418 0.02007 0.04775 Eigenvalues --- 0.05296 0.05298 0.06023 0.06024 0.06025 Eigenvalues --- 0.08306 0.08329 0.15708 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17175 0.23278 0.23286 0.29562 0.29768 Eigenvalues --- 0.29782 0.34018 0.34019 0.34202 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36188 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.55919673D-05 EMin= 4.10693465D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00281216 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80927 -0.00030 0.00000 -0.00123 -0.00123 2.80805 R2 2.80956 -0.00031 0.00000 -0.00119 -0.00119 2.80837 R3 2.80936 -0.00031 0.00000 -0.00117 -0.00117 2.80819 R4 5.31391 -0.02595 0.00000 0.00000 0.00000 5.31391 R5 2.06162 0.00002 0.00000 -0.00002 -0.00002 2.06160 R6 2.06172 0.00002 0.00000 -0.00003 -0.00003 2.06169 R7 2.08842 -0.00000 0.00000 0.00028 0.00028 2.08870 R8 2.06169 0.00002 0.00000 -0.00003 -0.00003 2.06166 R9 2.08845 -0.00001 0.00000 0.00024 0.00024 2.08869 R10 2.06174 0.00002 0.00000 -0.00002 -0.00002 2.06172 R11 2.06168 0.00002 0.00000 -0.00002 -0.00002 2.06166 R12 2.06166 0.00003 0.00000 -0.00001 -0.00001 2.06165 R13 2.08815 -0.00001 0.00000 0.00025 0.00025 2.08840 A1 2.07207 0.00004 0.00000 0.00154 0.00152 2.07359 A2 2.07224 0.00002 0.00000 0.00141 0.00139 2.07364 A3 1.68682 -0.00005 0.00000 -0.00313 -0.00312 1.68370 A4 2.07011 0.00003 0.00000 0.00129 0.00127 2.07138 A5 1.68812 -0.00009 0.00000 -0.00373 -0.00373 1.68440 A6 1.68444 -0.00008 0.00000 -0.00397 -0.00397 1.68047 A7 1.95619 0.00003 0.00000 0.00011 0.00011 1.95630 A8 1.95590 0.00005 0.00000 0.00034 0.00034 1.95624 A9 1.86386 -0.00013 0.00000 -0.00041 -0.00041 1.86345 A10 1.92254 -0.00000 0.00000 0.00059 0.00059 1.92313 A11 1.88054 0.00003 0.00000 -0.00041 -0.00041 1.88013 A12 1.88071 0.00002 0.00000 -0.00030 -0.00030 1.88040 A13 1.95523 0.00001 0.00000 0.00003 0.00003 1.95526 A14 1.86371 -0.00012 0.00000 -0.00029 -0.00029 1.86342 A15 1.95709 0.00004 0.00000 0.00027 0.00027 1.95736 A16 1.88003 0.00004 0.00000 -0.00031 -0.00031 1.87972 A17 1.92243 -0.00000 0.00000 0.00051 0.00051 1.92295 A18 1.88125 0.00003 0.00000 -0.00029 -0.00029 1.88096 A19 1.95544 0.00003 0.00000 0.00003 0.00003 1.95546 A20 1.95713 0.00004 0.00000 0.00033 0.00033 1.95746 A21 1.86373 -0.00013 0.00000 -0.00033 -0.00033 1.86340 A22 1.92247 -0.00000 0.00000 0.00049 0.00049 1.92296 A23 1.88012 0.00003 0.00000 -0.00042 -0.00042 1.87969 A24 1.88083 0.00003 0.00000 -0.00017 -0.00017 1.88066 D1 -2.85518 0.00010 0.00000 0.00698 0.00698 -2.84820 D2 -0.68318 0.00015 0.00000 0.00811 0.00811 -0.67507 D3 1.37243 0.00013 0.00000 0.00767 0.00767 1.38010 D4 0.68131 -0.00014 0.00000 -0.00494 -0.00494 0.67636 D5 2.85331 -0.00009 0.00000 -0.00382 -0.00382 2.84949 D6 -1.37427 -0.00012 0.00000 -0.00425 -0.00425 -1.37852 D7 -1.08481 -0.00002 0.00000 0.00117 0.00117 -1.08364 D8 1.08719 0.00003 0.00000 0.00230 0.00230 1.08948 D9 -3.14039 0.00000 0.00000 0.00186 0.00186 -3.13853 D10 2.84338 -0.00010 0.00000 -0.00645 -0.00646 2.83692 D11 -1.38548 -0.00012 0.00000 -0.00699 -0.00699 -1.39247 D12 0.67135 -0.00014 0.00000 -0.00736 -0.00737 0.66399 D13 -0.69262 0.00014 0.00000 0.00548 0.00549 -0.68714 D14 1.36170 0.00012 0.00000 0.00495 0.00495 1.36665 D15 -2.86465 0.00010 0.00000 0.00458 0.00458 -2.86007 D16 1.07377 0.00001 0.00000 -0.00099 -0.00099 1.07277 D17 3.12809 -0.00002 0.00000 -0.00153 -0.00153 3.12656 D18 -1.09826 -0.00004 0.00000 -0.00190 -0.00190 -1.10016 D19 -2.84289 0.00009 0.00000 0.00742 0.00742 -2.83547 D20 -0.67063 0.00014 0.00000 0.00835 0.00835 -0.66228 D21 1.38574 0.00012 0.00000 0.00812 0.00812 1.39386 D22 0.69315 -0.00015 0.00000 -0.00455 -0.00455 0.68860 D23 2.86541 -0.00010 0.00000 -0.00362 -0.00362 2.86179 D24 -1.36141 -0.00012 0.00000 -0.00385 -0.00385 -1.36526 D25 -1.07539 -0.00001 0.00000 0.00179 0.00179 -1.07360 D26 1.09688 0.00004 0.00000 0.00272 0.00272 1.09960 D27 -3.12994 0.00002 0.00000 0.00249 0.00249 -3.12745 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.009493 0.001800 NO RMS Displacement 0.002812 0.001200 NO Predicted change in Energy=-7.801884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152111 -0.271477 0.094273 2 6 0 -0.022428 -0.039210 1.556223 3 1 0 1.020258 -0.005859 1.875393 4 1 0 -0.543058 0.864757 1.875707 5 1 0 -0.501004 -0.899119 2.059403 6 6 0 -1.449869 0.026327 -0.565812 7 1 0 -1.347667 0.113942 -1.648461 8 1 0 -2.116610 -0.830726 -0.359480 9 1 0 -1.922511 0.921454 -0.158782 10 6 0 0.783040 -1.218981 -0.566046 11 1 0 0.804920 -1.085059 -1.648556 12 1 0 1.792661 -1.152053 -0.158103 13 1 0 0.403491 -2.236439 -0.360991 14 17 0 1.164726 2.076737 -0.717621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485956 0.000000 3 H 2.148812 1.090952 0.000000 4 H 2.148808 1.091000 1.789394 0.000000 5 H 2.092223 1.105291 1.773700 1.773913 0.000000 6 C 1.486128 2.558304 3.473046 2.736108 2.940842 7 H 2.148261 3.471270 4.247231 3.692002 3.935910 8 H 2.092346 2.946526 3.938909 3.216642 2.909614 9 H 2.149753 2.733941 3.695629 2.458709 3.202423 10 C 1.486032 2.558254 2.736523 3.473134 2.940079 11 H 2.148319 3.471154 3.691783 4.247265 3.935603 12 H 2.149708 2.733475 2.458755 3.695875 3.200345 13 H 2.092136 2.947021 3.218277 3.939060 2.909441 14 Cl 2.812000 3.325197 3.328934 3.333283 4.397981 6 7 8 9 10 6 C 0.000000 7 H 1.090986 0.000000 8 H 1.105286 1.773456 0.000000 9 H 1.091016 1.789320 1.774285 0.000000 10 C 2.556692 2.736462 2.932812 3.473807 0.000000 11 H 2.737076 2.463987 3.203395 3.699243 1.090982 12 H 3.474019 3.699402 3.927621 4.254637 1.090977 13 H 2.932065 3.201316 2.885644 3.927272 1.105136 14 Cl 3.326159 3.321317 4.398725 3.343354 3.321208 11 12 13 14 11 H 0.000000 12 H 1.789293 0.000000 13 H 1.773314 1.773936 0.000000 14 Cl 3.315578 3.336533 4.394332 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4130577 2.0082815 2.0074981 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 216.3842726250 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.152111 -0.271477 0.094273 2 C 2 1.9255 1.100 -0.022428 -0.039210 1.556223 3 H 3 1.4430 1.100 1.020258 -0.005859 1.875393 4 H 4 1.4430 1.100 -0.543058 0.864757 1.875707 5 H 5 1.4430 1.100 -0.501004 -0.899119 2.059403 6 C 6 1.9255 1.100 -1.449869 0.026327 -0.565812 7 H 7 1.4430 1.100 -1.347667 0.113942 -1.648461 8 H 8 1.4430 1.100 -2.116610 -0.830726 -0.359480 9 H 9 1.4430 1.100 -1.922511 0.921454 -0.158782 10 C 10 1.9255 1.100 0.783040 -1.218981 -0.566046 11 H 11 1.4430 1.100 0.804920 -1.085059 -1.648556 12 H 12 1.4430 1.100 1.792661 -1.152053 -0.158103 13 H 13 1.4430 1.100 0.403491 -2.236439 -0.360991 14 Cl 14 1.9735 1.100 1.164726 2.076737 -0.717621 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.04D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001845 -0.003564 0.000771 Rot= 1.000000 0.000182 -0.000078 0.000063 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4241163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 837 114. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1164 1095. Error on total polarization charges = 0.00627 SCF Done: E(RB3LYP) = -618.014073867 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012009722 0.021416326 -0.007398180 2 6 -0.000001681 -0.000001542 -0.000000139 3 1 0.000005558 -0.000002068 -0.000002793 4 1 0.000002654 -0.000004704 0.000003729 5 1 0.000012320 -0.000004420 -0.000001124 6 6 -0.000000116 0.000009302 0.000000381 7 1 -0.000003634 0.000000632 0.000004554 8 1 0.000001182 -0.000002104 0.000003203 9 1 -0.000003320 -0.000002845 0.000007754 10 6 0.000002067 0.000000855 -0.000002133 11 1 -0.000003156 0.000006768 -0.000004928 12 1 0.000001374 0.000003346 -0.000006134 13 1 0.000003509 0.000003613 -0.000005129 14 17 -0.012026479 -0.021423161 0.007400939 ------------------------------------------------------------------- Cartesian Forces: Max 0.021423161 RMS 0.005597593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025658559 RMS 0.003207322 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 34 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.90D-06 DEPred=-7.80D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 5.0454D-01 8.3570D-02 Trust test= 1.01D+00 RLast= 2.79D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.00417 0.00418 0.01988 0.04773 Eigenvalues --- 0.05293 0.05294 0.06026 0.06027 0.06028 Eigenvalues --- 0.08321 0.08342 0.15705 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17185 0.23369 0.23378 0.29568 0.29768 Eigenvalues --- 0.29783 0.34018 0.34019 0.34204 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36188 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.09006010D-03 Quartic linear search produced a step of 0.01318. Iteration 1 RMS(Cart)= 0.00015087 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80805 -0.00000 -0.00002 0.00001 -0.00001 2.80804 R2 2.80837 -0.00000 -0.00002 0.00001 -0.00001 2.80837 R3 2.80819 0.00000 -0.00002 0.00001 -0.00000 2.80819 R4 5.31391 -0.02566 0.00000 0.00000 -0.00000 5.31391 R5 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R6 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R7 2.08870 -0.00000 0.00000 -0.00001 -0.00000 2.08869 R8 2.06166 -0.00000 -0.00000 -0.00000 -0.00000 2.06166 R9 2.08869 -0.00000 0.00000 -0.00001 -0.00000 2.08869 R10 2.06172 0.00000 -0.00000 0.00000 0.00000 2.06172 R11 2.06166 0.00000 -0.00000 0.00000 0.00000 2.06166 R12 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R13 2.08840 -0.00000 0.00000 -0.00001 -0.00000 2.08840 A1 2.07359 0.00000 0.00002 0.00002 0.00004 2.07363 A2 2.07364 -0.00001 0.00002 -0.00003 -0.00001 2.07363 A3 1.68370 0.00001 -0.00004 0.00009 0.00005 1.68375 A4 2.07138 0.00000 0.00002 0.00001 0.00002 2.07140 A5 1.68440 -0.00001 -0.00005 -0.00009 -0.00014 1.68425 A6 1.68047 -0.00000 -0.00005 -0.00000 -0.00005 1.68042 A7 1.95630 -0.00000 0.00000 -0.00002 -0.00002 1.95628 A8 1.95624 0.00000 0.00000 0.00002 0.00003 1.95627 A9 1.86345 -0.00000 -0.00001 0.00000 -0.00000 1.86345 A10 1.92313 0.00000 0.00001 0.00001 0.00001 1.92314 A11 1.88013 -0.00000 -0.00001 -0.00003 -0.00004 1.88009 A12 1.88040 0.00000 -0.00000 0.00002 0.00002 1.88042 A13 1.95526 -0.00000 0.00000 -0.00003 -0.00002 1.95523 A14 1.86342 0.00000 -0.00000 0.00002 0.00001 1.86344 A15 1.95736 0.00000 0.00000 -0.00000 0.00000 1.95736 A16 1.87972 0.00000 -0.00000 0.00000 -0.00000 1.87972 A17 1.92295 0.00000 0.00001 0.00000 0.00001 1.92295 A18 1.88096 0.00000 -0.00000 0.00001 0.00000 1.88097 A19 1.95546 -0.00000 0.00000 -0.00002 -0.00002 1.95545 A20 1.95746 0.00000 0.00000 -0.00000 0.00000 1.95746 A21 1.86340 0.00000 -0.00000 0.00002 0.00001 1.86342 A22 1.92296 0.00000 0.00001 -0.00000 0.00000 1.92296 A23 1.87969 0.00000 -0.00001 0.00001 0.00001 1.87970 A24 1.88066 -0.00000 -0.00000 -0.00000 -0.00001 1.88065 D1 -2.84820 0.00000 0.00009 0.00024 0.00033 -2.84787 D2 -0.67507 0.00000 0.00011 0.00025 0.00035 -0.67472 D3 1.38010 0.00001 0.00010 0.00028 0.00038 1.38049 D4 0.67636 -0.00000 -0.00007 0.00023 0.00017 0.67653 D5 2.84949 0.00000 -0.00005 0.00024 0.00019 2.84968 D6 -1.37852 0.00000 -0.00006 0.00028 0.00022 -1.37830 D7 -1.08364 -0.00000 0.00002 0.00019 0.00020 -1.08344 D8 1.08948 -0.00000 0.00003 0.00019 0.00023 1.08971 D9 -3.13853 -0.00000 0.00002 0.00023 0.00026 -3.13827 D10 2.83692 0.00000 -0.00009 -0.00010 -0.00019 2.83674 D11 -1.39247 0.00000 -0.00009 -0.00010 -0.00020 -1.39267 D12 0.66399 0.00000 -0.00010 -0.00008 -0.00018 0.66381 D13 -0.68714 0.00000 0.00007 -0.00011 -0.00004 -0.68717 D14 1.36665 0.00000 0.00007 -0.00011 -0.00004 1.36661 D15 -2.86007 0.00000 0.00006 -0.00009 -0.00003 -2.86010 D16 1.07277 -0.00000 -0.00001 -0.00016 -0.00018 1.07260 D17 3.12656 -0.00000 -0.00002 -0.00016 -0.00018 3.12638 D18 -1.10016 -0.00000 -0.00003 -0.00014 -0.00017 -1.10033 D19 -2.83547 -0.00000 0.00010 0.00010 0.00019 -2.83528 D20 -0.66228 -0.00000 0.00011 0.00008 0.00019 -0.66209 D21 1.39386 -0.00000 0.00011 0.00008 0.00019 1.39404 D22 0.68860 -0.00000 -0.00006 0.00009 0.00003 0.68863 D23 2.86179 -0.00000 -0.00005 0.00007 0.00002 2.86181 D24 -1.36526 -0.00000 -0.00005 0.00007 0.00002 -1.36524 D25 -1.07360 0.00001 0.00002 0.00020 0.00022 -1.07337 D26 1.09960 0.00001 0.00004 0.00018 0.00022 1.09981 D27 -3.12745 0.00001 0.00003 0.00018 0.00022 -3.12724 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000504 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-5.784426D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.486 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4861 -DE/DX = 0.0 ! ! R3 R(1,10) 1.486 -DE/DX = 0.0 ! ! R4 R(1,14) 2.812 -DE/DX = -0.0257 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1053 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1053 -DE/DX = 0.0 ! ! R10 R(6,9) 1.091 -DE/DX = 0.0 ! ! R11 R(10,11) 1.091 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.8081 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.8105 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4689 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.6811 -DE/DX = 0.0 ! ! A5 A(6,1,14) 96.5087 -DE/DX = 0.0 ! ! A6 A(10,1,14) 96.284 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0876 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.0843 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.768 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.1873 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.7237 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.7391 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.028 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.7663 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.1483 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.1767 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.7712 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0398 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1541 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.765 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.1776 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.6985 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.7539 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -163.1897 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -38.6789 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 79.0742 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 38.7527 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 163.2636 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -78.9834 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.0881 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.4227 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.8243 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 162.5438 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -79.7828 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 38.0437 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -39.3701 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 78.3034 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -163.8702 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.4654 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.1388 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.0347 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.4606 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -37.9459 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 79.862 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 39.4538 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 163.9685 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -78.2236 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.5125 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.0023 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.1898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153088 -0.273198 0.094892 2 6 0 -0.023360 -0.040883 1.556827 3 1 0 1.019346 -0.007314 1.875914 4 1 0 -0.544169 0.862962 1.876360 5 1 0 -0.501674 -0.900911 2.060047 6 6 0 -1.450794 0.024710 -0.565240 7 1 0 -1.348497 0.112436 -1.647870 8 1 0 -2.117579 -0.832344 -0.359058 9 1 0 -1.923438 0.919809 -0.158148 10 6 0 0.782084 -1.220684 -0.565423 11 1 0 0.804058 -1.086656 -1.647919 12 1 0 1.791672 -1.153830 -0.157387 13 1 0 0.402488 -2.238149 -0.360495 14 17 0 1.176792 2.098346 -0.725352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485952 0.000000 3 H 2.148798 1.090953 0.000000 4 H 2.148822 1.090999 1.789402 0.000000 5 H 2.092217 1.105289 1.773675 1.773921 0.000000 6 C 1.486125 2.558328 3.473018 2.736064 2.941044 7 H 2.148241 3.471250 4.247125 3.691942 3.936069 8 H 2.092353 2.946656 3.939044 3.216640 2.909969 9 H 2.149753 2.733928 3.695530 2.458625 3.202628 10 C 1.486032 2.558245 2.736546 3.473159 2.939963 11 H 2.148309 3.471118 3.691711 4.247266 3.935538 12 H 2.149709 2.733409 2.458719 3.695907 3.200066 13 H 2.092145 2.947109 3.218488 3.939108 2.909423 14 Cl 2.840000 3.350374 3.350400 3.355113 4.423939 6 7 8 9 10 6 C 0.000000 7 H 1.090985 0.000000 8 H 1.105285 1.773452 0.000000 9 H 1.091017 1.789324 1.774287 0.000000 10 C 2.556708 2.736472 2.932821 3.473821 0.000000 11 H 2.737095 2.464004 3.203404 3.699264 1.090984 12 H 3.474031 3.699410 3.927629 4.254647 1.090977 13 H 2.932083 3.201333 2.885658 3.927286 1.105135 14 Cl 3.351090 3.342448 4.424476 3.364832 3.346241 11 12 13 14 11 H 0.000000 12 H 1.789296 0.000000 13 H 1.773318 1.773932 0.000000 14 Cl 3.336809 3.358171 4.420164 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4130236 1.9799632 1.9792042 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 215.6909472642 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.153088 -0.273198 0.094892 2 C 2 1.9255 1.100 -0.023360 -0.040883 1.556827 3 H 3 1.4430 1.100 1.019346 -0.007314 1.875914 4 H 4 1.4430 1.100 -0.544169 0.862962 1.876360 5 H 5 1.4430 1.100 -0.501674 -0.900911 2.060047 6 C 6 1.9255 1.100 -1.450794 0.024710 -0.565240 7 H 7 1.4430 1.100 -1.348497 0.112436 -1.647870 8 H 8 1.4430 1.100 -2.117579 -0.832344 -0.359058 9 H 9 1.4430 1.100 -1.923438 0.919809 -0.158148 10 C 10 1.9255 1.100 0.782084 -1.220684 -0.565423 11 H 11 1.4430 1.100 0.804058 -1.086656 -1.647919 12 H 12 1.4430 1.100 1.791672 -1.153830 -0.157387 13 H 13 1.4430 1.100 0.402488 -2.238149 -0.360495 14 Cl 14 1.9735 1.100 1.176792 2.098346 -0.725352 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.05D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006592 0.011811 -0.004160 Rot= 1.000000 0.000026 -0.000015 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4284075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1158. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 874 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1158. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1186 1136. Error on total polarization charges = 0.00637 SCF Done: E(RB3LYP) = -618.012719865 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011188438 0.019956060 -0.006896530 2 6 0.000238660 0.000428657 -0.000357598 3 1 0.000029111 -0.000015478 0.000012909 4 1 -0.000030663 -0.000005008 0.000031635 5 1 -0.000002053 -0.000029650 -0.000064163 6 6 0.000432050 0.000429702 -0.000070495 7 1 -0.000008109 -0.000012249 -0.000017862 8 1 0.000053847 -0.000032273 0.000036375 9 1 -0.000040582 -0.000003846 0.000025090 10 6 0.000131153 0.000585928 -0.000058928 11 1 -0.000013371 -0.000018933 -0.000029461 12 1 0.000031012 -0.000012713 0.000008943 13 1 -0.000049084 0.000036988 0.000025758 14 17 -0.011960408 -0.021307186 0.007354328 ------------------------------------------------------------------- Cartesian Forces: Max 0.021307186 RMS 0.005396766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025517312 RMS 0.003191095 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 35 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00409 0.00417 0.00418 0.01987 0.04773 Eigenvalues --- 0.05293 0.05294 0.06025 0.06026 0.06028 Eigenvalues --- 0.08321 0.08342 0.15705 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17185 0.23370 0.23379 0.29568 0.29768 Eigenvalues --- 0.29783 0.34018 0.34019 0.34204 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36188 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43761914D-05 EMin= 4.09006156D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00271499 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000471 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80804 -0.00029 0.00000 -0.00117 -0.00117 2.80687 R2 2.80837 -0.00029 0.00000 -0.00112 -0.00112 2.80725 R3 2.80819 -0.00029 0.00000 -0.00110 -0.00110 2.80709 R4 5.36682 -0.02552 0.00000 0.00000 0.00000 5.36682 R5 2.06160 0.00003 0.00000 -0.00000 -0.00000 2.06160 R6 2.06169 0.00002 0.00000 -0.00002 -0.00002 2.06167 R7 2.08869 -0.00000 0.00000 0.00026 0.00026 2.08895 R8 2.06166 0.00002 0.00000 -0.00002 -0.00002 2.06165 R9 2.08869 -0.00001 0.00000 0.00023 0.00023 2.08891 R10 2.06172 0.00002 0.00000 -0.00002 -0.00002 2.06170 R11 2.06166 0.00002 0.00000 -0.00001 -0.00001 2.06165 R12 2.06165 0.00003 0.00000 -0.00001 -0.00001 2.06164 R13 2.08840 -0.00001 0.00000 0.00024 0.00024 2.08864 A1 2.07363 0.00004 0.00000 0.00149 0.00147 2.07510 A2 2.07363 0.00001 0.00000 0.00126 0.00124 2.07487 A3 1.68375 -0.00005 0.00000 -0.00299 -0.00299 1.68076 A4 2.07140 0.00003 0.00000 0.00122 0.00120 2.07260 A5 1.68425 -0.00008 0.00000 -0.00368 -0.00368 1.68057 A6 1.68042 -0.00007 0.00000 -0.00377 -0.00377 1.67665 A7 1.95628 0.00002 0.00000 0.00005 0.00005 1.95634 A8 1.95627 0.00005 0.00000 0.00036 0.00036 1.95663 A9 1.86345 -0.00012 0.00000 -0.00036 -0.00036 1.86309 A10 1.92314 -0.00000 0.00000 0.00057 0.00057 1.92371 A11 1.88009 0.00003 0.00000 -0.00043 -0.00043 1.87967 A12 1.88042 0.00002 0.00000 -0.00028 -0.00028 1.88013 A13 1.95523 0.00002 0.00000 0.00004 0.00004 1.95527 A14 1.86344 -0.00011 0.00000 -0.00026 -0.00026 1.86318 A15 1.95736 0.00004 0.00000 0.00026 0.00026 1.95762 A16 1.87972 0.00003 0.00000 -0.00031 -0.00031 1.87941 A17 1.92295 -0.00000 0.00000 0.00049 0.00049 1.92345 A18 1.88097 0.00002 0.00000 -0.00030 -0.00030 1.88067 A19 1.95545 0.00003 0.00000 0.00006 0.00006 1.95551 A20 1.95746 0.00004 0.00000 0.00028 0.00028 1.95774 A21 1.86342 -0.00012 0.00000 -0.00029 -0.00029 1.86313 A22 1.92296 -0.00001 0.00000 0.00046 0.00046 1.92342 A23 1.87970 0.00002 0.00000 -0.00043 -0.00043 1.87927 A24 1.88065 0.00003 0.00000 -0.00016 -0.00016 1.88050 D1 -2.84787 0.00010 0.00000 0.00721 0.00721 -2.84066 D2 -0.67472 0.00015 0.00000 0.00828 0.00829 -0.66643 D3 1.38049 0.00012 0.00000 0.00792 0.00792 1.38841 D4 0.67653 -0.00014 0.00000 -0.00434 -0.00434 0.67219 D5 2.84968 -0.00009 0.00000 -0.00326 -0.00326 2.84642 D6 -1.37830 -0.00011 0.00000 -0.00363 -0.00363 -1.38193 D7 -1.08344 -0.00002 0.00000 0.00151 0.00151 -1.08193 D8 1.08971 0.00003 0.00000 0.00259 0.00259 1.09229 D9 -3.13827 0.00000 0.00000 0.00222 0.00222 -3.13605 D10 2.83674 -0.00009 0.00000 -0.00640 -0.00640 2.83034 D11 -1.39267 -0.00012 0.00000 -0.00691 -0.00691 -1.39958 D12 0.66381 -0.00014 0.00000 -0.00728 -0.00728 0.65652 D13 -0.68717 0.00014 0.00000 0.00515 0.00515 -0.68203 D14 1.36661 0.00011 0.00000 0.00463 0.00464 1.37124 D15 -2.86010 0.00009 0.00000 0.00426 0.00426 -2.85584 D16 1.07260 0.00001 0.00000 -0.00110 -0.00110 1.07150 D17 3.12638 -0.00001 0.00000 -0.00161 -0.00161 3.12477 D18 -1.10033 -0.00003 0.00000 -0.00198 -0.00198 -1.10232 D19 -2.83528 0.00009 0.00000 0.00653 0.00653 -2.82875 D20 -0.66209 0.00013 0.00000 0.00741 0.00741 -0.65469 D21 1.39404 0.00012 0.00000 0.00720 0.00720 1.40124 D22 0.68863 -0.00015 0.00000 -0.00506 -0.00506 0.68357 D23 2.86181 -0.00010 0.00000 -0.00418 -0.00418 2.85763 D24 -1.36524 -0.00012 0.00000 -0.00439 -0.00440 -1.36963 D25 -1.07337 -0.00001 0.00000 0.00113 0.00113 -1.07224 D26 1.09981 0.00003 0.00000 0.00201 0.00201 1.10182 D27 -3.12724 0.00001 0.00000 0.00180 0.00180 -3.12544 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.009184 0.001800 NO RMS Displacement 0.002715 0.001200 NO Predicted change in Energy=-7.193147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155510 -0.277322 0.096541 2 6 0 -0.023236 -0.040569 1.556904 3 1 0 1.020039 -0.004735 1.873877 4 1 0 -0.545326 0.862921 1.875308 5 1 0 -0.498964 -0.900312 2.063352 6 6 0 -1.450673 0.025007 -0.565236 7 1 0 -1.346208 0.114085 -1.647539 8 1 0 -2.119865 -0.830991 -0.361839 9 1 0 -1.922248 0.920241 -0.157231 10 6 0 0.781923 -1.220681 -0.565163 11 1 0 0.804221 -1.084164 -1.647337 12 1 0 1.791012 -1.153190 -0.156009 13 1 0 0.403979 -2.239484 -0.363182 14 17 0 1.174697 2.093486 -0.725300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485331 0.000000 3 H 2.148287 1.090953 0.000000 4 H 2.148516 1.090987 1.789747 0.000000 5 H 2.091512 1.105426 1.773507 1.773838 0.000000 6 C 1.485530 2.558389 3.471969 2.734594 2.944731 7 H 2.147737 3.470249 4.244244 3.689528 3.939230 8 H 2.091735 2.949948 3.942096 3.217660 2.917820 9 H 2.149400 2.732702 3.692970 2.455690 3.204862 10 C 1.485449 2.558147 2.735716 3.472591 2.941497 11 H 2.147833 3.470005 3.689267 4.245167 3.937169 12 H 2.149389 2.731940 2.456377 3.694514 3.198985 13 H 2.091520 2.950335 3.221501 3.941693 2.914920 14 Cl 2.840000 3.346294 3.343975 3.352004 4.420469 6 7 8 9 10 6 C 0.000000 7 H 1.090976 0.000000 8 H 1.105405 1.773341 0.000000 9 H 1.091006 1.789616 1.774184 0.000000 10 C 2.556604 2.735339 2.934889 3.473110 0.000000 11 H 2.736010 2.461736 3.204197 3.697524 1.090978 12 H 3.473347 3.697675 3.929522 4.252930 1.090973 13 H 2.934022 3.201877 2.890268 3.929073 1.105260 14 Cl 3.346161 3.335193 4.420272 3.360100 3.341199 11 12 13 14 11 H 0.000000 12 H 1.789575 0.000000 13 H 1.773136 1.773927 0.000000 14 Cl 3.329394 3.353333 4.415854 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4129620 1.9843844 1.9835712 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 215.8074559905 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.155510 -0.277322 0.096541 2 C 2 1.9255 1.100 -0.023236 -0.040569 1.556904 3 H 3 1.4430 1.100 1.020039 -0.004735 1.873877 4 H 4 1.4430 1.100 -0.545326 0.862921 1.875308 5 H 5 1.4430 1.100 -0.498964 -0.900312 2.063352 6 C 6 1.9255 1.100 -1.450673 0.025007 -0.565236 7 H 7 1.4430 1.100 -1.346208 0.114085 -1.647539 8 H 8 1.4430 1.100 -2.119865 -0.830991 -0.361839 9 H 9 1.4430 1.100 -1.922248 0.920241 -0.157231 10 C 10 1.9255 1.100 0.781923 -1.220681 -0.565163 11 H 11 1.4430 1.100 0.804221 -1.084164 -1.647337 12 H 12 1.4430 1.100 1.791012 -1.153190 -0.156009 13 H 13 1.4430 1.100 0.403979 -2.239484 -0.363182 14 Cl 14 1.9735 1.100 1.174697 2.093486 -0.725300 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.05D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001791 -0.003435 0.000756 Rot= 1.000000 0.000169 -0.000066 0.000072 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4284075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1156 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1179 1101. Error on total polarization charges = 0.00633 SCF Done: E(RB3LYP) = -618.012727162 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011815217 0.021066898 -0.007305225 2 6 -0.000001165 0.000000939 0.000001556 3 1 0.000006309 0.000000326 -0.000003462 4 1 0.000002973 -0.000004361 0.000003740 5 1 0.000014541 -0.000003455 -0.000000842 6 6 0.000003830 0.000011695 0.000001386 7 1 -0.000003932 -0.000001326 0.000005049 8 1 0.000000936 -0.000004872 0.000004637 9 1 -0.000004656 -0.000004537 0.000008090 10 6 -0.000001458 0.000001702 -0.000006457 11 1 -0.000002633 0.000004757 -0.000004381 12 1 0.000002528 0.000005172 -0.000005908 13 1 0.000007319 0.000003699 -0.000000269 14 17 -0.011839808 -0.021076636 0.007302087 ------------------------------------------------------------------- Cartesian Forces: Max 0.021076636 RMS 0.005508666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025253235 RMS 0.003156656 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 35 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.30D-06 DEPred=-7.19D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 5.0454D-01 8.0705D-02 Trust test= 1.01D+00 RLast= 2.69D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00408 0.00417 0.00418 0.01961 0.04770 Eigenvalues --- 0.05290 0.05290 0.06028 0.06029 0.06031 Eigenvalues --- 0.08335 0.08357 0.15702 0.15994 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17192 0.23453 0.23466 0.29580 0.29768 Eigenvalues --- 0.29779 0.34018 0.34019 0.34206 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36188 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03807451D-08 EMin= 4.08260745D-03 Quartic linear search produced a step of 0.01558. Iteration 1 RMS(Cart)= 0.00018247 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80687 0.00000 -0.00002 0.00002 0.00000 2.80687 R2 2.80725 -0.00000 -0.00002 -0.00000 -0.00002 2.80723 R3 2.80709 0.00000 -0.00002 0.00002 0.00000 2.80709 R4 5.36682 -0.02525 0.00000 0.00000 0.00000 5.36682 R5 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R6 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06166 R7 2.08895 -0.00000 0.00000 -0.00001 -0.00001 2.08895 R8 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R9 2.08891 -0.00000 0.00000 -0.00000 0.00000 2.08892 R10 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R11 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R12 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R13 2.08864 -0.00000 0.00000 -0.00001 -0.00000 2.08864 A1 2.07510 0.00001 0.00002 0.00002 0.00005 2.07514 A2 2.07487 -0.00001 0.00002 -0.00004 -0.00002 2.07485 A3 1.68076 0.00000 -0.00005 0.00006 0.00001 1.68077 A4 2.07260 0.00001 0.00002 0.00002 0.00004 2.07264 A5 1.68057 -0.00001 -0.00006 -0.00008 -0.00013 1.68044 A6 1.67665 0.00000 -0.00006 0.00002 -0.00004 1.67661 A7 1.95634 -0.00000 0.00000 -0.00002 -0.00002 1.95631 A8 1.95663 0.00000 0.00001 0.00003 0.00003 1.95666 A9 1.86309 -0.00000 -0.00001 0.00001 0.00000 1.86310 A10 1.92371 -0.00000 0.00001 -0.00000 0.00001 1.92372 A11 1.87967 -0.00000 -0.00001 -0.00003 -0.00004 1.87963 A12 1.88013 0.00000 -0.00000 0.00002 0.00002 1.88015 A13 1.95527 -0.00000 0.00000 -0.00003 -0.00003 1.95524 A14 1.86318 0.00000 -0.00000 0.00001 0.00001 1.86319 A15 1.95762 0.00000 0.00000 0.00000 0.00001 1.95763 A16 1.87941 0.00000 -0.00000 0.00000 -0.00000 1.87940 A17 1.92345 0.00000 0.00001 0.00001 0.00001 1.92346 A18 1.88067 0.00000 -0.00000 0.00001 0.00000 1.88067 A19 1.95551 0.00000 0.00000 0.00001 0.00001 1.95552 A20 1.95774 -0.00000 0.00000 -0.00002 -0.00002 1.95772 A21 1.86313 0.00000 -0.00000 0.00002 0.00001 1.86314 A22 1.92342 0.00000 0.00001 -0.00001 0.00000 1.92342 A23 1.87927 0.00000 -0.00001 0.00003 0.00002 1.87929 A24 1.88050 -0.00000 -0.00000 -0.00003 -0.00003 1.88047 D1 -2.84066 0.00000 0.00011 0.00032 0.00043 -2.84023 D2 -0.66643 0.00000 0.00013 0.00032 0.00045 -0.66599 D3 1.38841 0.00001 0.00012 0.00037 0.00049 1.38890 D4 0.67219 -0.00000 -0.00007 0.00031 0.00024 0.67243 D5 2.84642 -0.00000 -0.00005 0.00031 0.00026 2.84667 D6 -1.38193 0.00000 -0.00006 0.00036 0.00030 -1.38163 D7 -1.08193 -0.00000 0.00002 0.00027 0.00029 -1.08164 D8 1.09229 -0.00000 0.00004 0.00026 0.00030 1.09260 D9 -3.13605 0.00000 0.00003 0.00031 0.00035 -3.13570 D10 2.83034 -0.00000 -0.00010 -0.00014 -0.00024 2.83010 D11 -1.39958 -0.00000 -0.00011 -0.00014 -0.00025 -1.39983 D12 0.65652 -0.00000 -0.00011 -0.00012 -0.00024 0.65629 D13 -0.68203 0.00000 0.00008 -0.00014 -0.00006 -0.68208 D14 1.37124 -0.00000 0.00007 -0.00014 -0.00007 1.37117 D15 -2.85584 0.00000 0.00007 -0.00013 -0.00006 -2.85590 D16 1.07150 -0.00000 -0.00002 -0.00016 -0.00018 1.07132 D17 3.12477 -0.00000 -0.00003 -0.00017 -0.00019 3.12458 D18 -1.10232 -0.00000 -0.00003 -0.00015 -0.00018 -1.10250 D19 -2.82875 0.00000 0.00010 -0.00019 -0.00009 -2.82883 D20 -0.65469 0.00000 0.00012 -0.00020 -0.00009 -0.65477 D21 1.40124 -0.00000 0.00011 -0.00024 -0.00013 1.40111 D22 0.68357 -0.00000 -0.00008 -0.00020 -0.00028 0.68329 D23 2.85763 -0.00000 -0.00007 -0.00021 -0.00028 2.85735 D24 -1.36963 -0.00001 -0.00007 -0.00025 -0.00032 -1.36995 D25 -1.07224 0.00000 0.00002 -0.00012 -0.00010 -1.07234 D26 1.10182 0.00000 0.00003 -0.00014 -0.00011 1.10172 D27 -3.12544 0.00000 0.00003 -0.00017 -0.00015 -3.12558 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-6.907615D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4853 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4855 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4854 -DE/DX = 0.0 ! ! R4 R(1,14) 2.84 -DE/DX = -0.0253 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1054 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1054 -DE/DX = 0.0 ! ! R10 R(6,9) 1.091 -DE/DX = 0.0 ! ! R11 R(10,11) 1.091 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.8943 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.8812 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.3006 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.7513 -DE/DX = 0.0 ! ! A5 A(6,1,14) 96.2896 -DE/DX = 0.0 ! ! A6 A(10,1,14) 96.0649 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0898 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1064 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.7474 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.2207 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.697 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.7237 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.0289 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.7524 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.1633 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6821 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.2055 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.7545 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0424 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1703 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.7495 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.204 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.6742 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.7445 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.7577 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -38.1839 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 79.55 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 38.5137 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 163.0876 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -79.1785 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.99 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.5838 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.6823 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 162.1665 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -80.1899 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 37.616 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -39.0772 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 78.5665 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -163.6277 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.3924 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.036 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.1581 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.0752 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -37.5107 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 80.2851 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 39.1657 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 163.7301 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -78.4741 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.4347 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.1298 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.0744 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156507 -0.279050 0.097144 2 6 0 -0.024186 -0.042263 1.557498 3 1 0 1.019111 -0.006155 1.874369 4 1 0 -0.546496 0.861070 1.875978 5 1 0 -0.499588 -0.902161 2.063985 6 6 0 -1.451595 0.023433 -0.564689 7 1 0 -1.347005 0.112668 -1.646966 8 1 0 -2.120844 -0.832570 -0.361497 9 1 0 -1.923172 0.918623 -0.156590 10 6 0 0.780947 -1.222399 -0.564546 11 1 0 0.803163 -1.085987 -1.646735 12 1 0 1.790057 -1.154780 -0.155461 13 1 0 0.403129 -2.241218 -0.362416 14 17 0 1.186825 2.115082 -0.732926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485332 0.000000 3 H 2.148273 1.090954 0.000000 4 H 2.148538 1.090985 1.789751 0.000000 5 H 2.091515 1.105423 1.773480 1.773847 0.000000 6 C 1.485521 2.558416 3.471926 2.734538 2.944990 7 H 2.147707 3.470223 4.244105 3.689452 3.939435 8 H 2.091735 2.950102 3.942255 3.217652 2.918266 9 H 2.149396 2.732681 3.692836 2.455581 3.205120 10 C 1.485450 2.558130 2.735741 3.472622 2.941343 11 H 2.147842 3.470011 3.689287 4.245246 3.937054 12 H 2.149378 2.731923 2.456401 3.694575 3.198786 13 H 2.091529 2.950267 3.221513 3.941623 2.914686 14 Cl 2.868000 3.371458 3.365376 3.373919 4.446398 6 7 8 9 10 6 C 0.000000 7 H 1.090974 0.000000 8 H 1.105406 1.773339 0.000000 9 H 1.091006 1.789623 1.774187 0.000000 10 C 2.556627 2.735364 2.934891 3.473134 0.000000 11 H 2.735977 2.461706 3.204040 3.697552 1.090978 12 H 3.473321 3.697590 3.929557 4.252890 1.090975 13 H 2.934206 3.202158 2.890455 3.929203 1.105258 14 Cl 3.371136 3.356401 4.446042 3.381680 3.366284 11 12 13 14 11 H 0.000000 12 H 1.789578 0.000000 13 H 1.773150 1.773907 0.000000 14 Cl 3.350983 3.374811 4.441712 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4129234 1.9565213 1.9557362 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 215.1228291278 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.156507 -0.279050 0.097144 2 C 2 1.9255 1.100 -0.024186 -0.042263 1.557498 3 H 3 1.4430 1.100 1.019111 -0.006155 1.874369 4 H 4 1.4430 1.100 -0.546496 0.861070 1.875978 5 H 5 1.4430 1.100 -0.499588 -0.902161 2.063985 6 C 6 1.9255 1.100 -1.451595 0.023433 -0.564689 7 H 7 1.4430 1.100 -1.347005 0.112668 -1.646966 8 H 8 1.4430 1.100 -2.120844 -0.832570 -0.361497 9 H 9 1.4430 1.100 -1.923172 0.918623 -0.156590 10 C 10 1.9255 1.100 0.780947 -1.222399 -0.564546 11 H 11 1.4430 1.100 0.803163 -1.085987 -1.646735 12 H 12 1.4430 1.100 1.790057 -1.154780 -0.155461 13 H 13 1.4430 1.100 0.403129 -2.241218 -0.362416 14 Cl 14 1.9735 1.100 1.186825 2.115082 -0.732926 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.07D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006600 0.011804 -0.004137 Rot= 1.000000 0.000014 -0.000006 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4298427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1182. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1190 1140. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1182. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1190 1140. Error on total polarization charges = 0.00643 SCF Done: E(RB3LYP) = -618.011395416 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011022524 0.019652314 -0.006813398 2 6 0.000224678 0.000406851 -0.000348348 3 1 0.000032696 -0.000013522 0.000012355 4 1 -0.000029176 -0.000001794 0.000030723 5 1 0.000001575 -0.000027219 -0.000060111 6 6 0.000419221 0.000408775 -0.000064169 7 1 -0.000014274 -0.000014731 -0.000021752 8 1 0.000051109 -0.000031992 0.000034751 9 1 -0.000041969 -0.000005963 0.000024671 10 6 0.000117656 0.000556089 -0.000054149 11 1 -0.000014090 -0.000025536 -0.000030151 12 1 0.000030396 -0.000006870 0.000007919 13 1 -0.000042635 0.000035685 0.000026542 14 17 -0.011757711 -0.020932086 0.007255117 ------------------------------------------------------------------- Cartesian Forces: Max 0.020932086 RMS 0.005309913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025080521 RMS 0.003136378 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 36 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00408 0.00417 0.00418 0.01961 0.04770 Eigenvalues --- 0.05290 0.05290 0.06028 0.06029 0.06031 Eigenvalues --- 0.08335 0.08357 0.15702 0.15994 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17192 0.23455 0.23467 0.29580 0.29768 Eigenvalues --- 0.29779 0.34018 0.34019 0.34206 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36188 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30285851D-05 EMin= 4.08260927D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00259266 RMS(Int)= 0.00000672 Iteration 2 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80687 -0.00028 0.00000 -0.00112 -0.00112 2.80575 R2 2.80723 -0.00028 0.00000 -0.00107 -0.00107 2.80616 R3 2.80709 -0.00028 0.00000 -0.00104 -0.00104 2.80606 R4 5.41973 -0.02508 0.00000 0.00000 0.00000 5.41973 R5 2.06160 0.00003 0.00000 0.00002 0.00002 2.06162 R6 2.06166 0.00002 0.00000 -0.00002 -0.00002 2.06165 R7 2.08895 -0.00001 0.00000 0.00023 0.00023 2.08918 R8 2.06164 0.00002 0.00000 -0.00001 -0.00001 2.06164 R9 2.08892 -0.00001 0.00000 0.00022 0.00022 2.08913 R10 2.06170 0.00002 0.00000 -0.00002 -0.00002 2.06168 R11 2.06165 0.00002 0.00000 -0.00001 -0.00001 2.06164 R12 2.06164 0.00003 0.00000 -0.00000 -0.00000 2.06164 R13 2.08864 -0.00001 0.00000 0.00022 0.00022 2.08885 A1 2.07514 0.00005 0.00000 0.00142 0.00140 2.07655 A2 2.07485 0.00000 0.00000 0.00110 0.00108 2.07592 A3 1.68077 -0.00006 0.00000 -0.00295 -0.00295 1.67782 A4 2.07264 0.00003 0.00000 0.00116 0.00114 2.07378 A5 1.68044 -0.00007 0.00000 -0.00352 -0.00352 1.67692 A6 1.67661 -0.00006 0.00000 -0.00352 -0.00351 1.67309 A7 1.95631 0.00002 0.00000 0.00001 0.00001 1.95632 A8 1.95666 0.00004 0.00000 0.00037 0.00037 1.95703 A9 1.86310 -0.00011 0.00000 -0.00030 -0.00030 1.86279 A10 1.92372 -0.00000 0.00000 0.00053 0.00053 1.92425 A11 1.87963 0.00003 0.00000 -0.00045 -0.00045 1.87917 A12 1.88015 0.00002 0.00000 -0.00023 -0.00023 1.87992 A13 1.95524 0.00002 0.00000 0.00007 0.00007 1.95531 A14 1.86319 -0.00011 0.00000 -0.00025 -0.00025 1.86294 A15 1.95763 0.00004 0.00000 0.00026 0.00026 1.95789 A16 1.87940 0.00003 0.00000 -0.00033 -0.00033 1.87907 A17 1.92346 -0.00000 0.00000 0.00048 0.00048 1.92395 A18 1.88067 0.00002 0.00000 -0.00030 -0.00030 1.88037 A19 1.95552 0.00004 0.00000 0.00013 0.00013 1.95565 A20 1.95772 0.00003 0.00000 0.00021 0.00021 1.95794 A21 1.86314 -0.00011 0.00000 -0.00026 -0.00026 1.86289 A22 1.92342 -0.00001 0.00000 0.00044 0.00044 1.92387 A23 1.87929 0.00002 0.00000 -0.00041 -0.00041 1.87888 A24 1.88047 0.00003 0.00000 -0.00019 -0.00019 1.88028 D1 -2.84023 0.00009 0.00000 0.00723 0.00723 -2.83300 D2 -0.66599 0.00014 0.00000 0.00823 0.00823 -0.65776 D3 1.38890 0.00012 0.00000 0.00796 0.00796 1.39686 D4 0.67243 -0.00013 0.00000 -0.00384 -0.00384 0.66859 D5 2.84667 -0.00008 0.00000 -0.00285 -0.00285 2.84382 D6 -1.38163 -0.00010 0.00000 -0.00311 -0.00311 -1.38474 D7 -1.08164 -0.00002 0.00000 0.00172 0.00172 -1.07992 D8 1.09260 0.00002 0.00000 0.00272 0.00272 1.09532 D9 -3.13570 0.00000 0.00000 0.00245 0.00245 -3.13324 D10 2.83010 -0.00009 0.00000 -0.00621 -0.00621 2.82389 D11 -1.39983 -0.00011 0.00000 -0.00673 -0.00673 -1.40656 D12 0.65629 -0.00013 0.00000 -0.00711 -0.00711 0.64918 D13 -0.68208 0.00013 0.00000 0.00484 0.00484 -0.67724 D14 1.37117 0.00010 0.00000 0.00432 0.00432 1.37549 D15 -2.85590 0.00008 0.00000 0.00394 0.00394 -2.85196 D16 1.07132 0.00002 0.00000 -0.00103 -0.00103 1.07029 D17 3.12458 -0.00000 0.00000 -0.00155 -0.00155 3.12303 D18 -1.10250 -0.00003 0.00000 -0.00193 -0.00193 -1.10443 D19 -2.82883 0.00008 0.00000 0.00545 0.00545 -2.82338 D20 -0.65477 0.00013 0.00000 0.00630 0.00630 -0.64847 D21 1.40111 0.00011 0.00000 0.00603 0.00603 1.40714 D22 0.68329 -0.00014 0.00000 -0.00566 -0.00566 0.67763 D23 2.85735 -0.00010 0.00000 -0.00481 -0.00481 2.85254 D24 -1.36995 -0.00011 0.00000 -0.00508 -0.00508 -1.37503 D25 -1.07234 -0.00002 0.00000 0.00021 0.00021 -1.07213 D26 1.10172 0.00002 0.00000 0.00106 0.00106 1.10277 D27 -3.12558 0.00000 0.00000 0.00079 0.00079 -3.12479 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.008696 0.001800 NO RMS Displacement 0.002593 0.001200 NO Predicted change in Energy=-6.514095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158863 -0.282979 0.098680 2 6 0 -0.024110 -0.042035 1.557529 3 1 0 1.019751 -0.003564 1.872285 4 1 0 -0.547800 0.860827 1.875051 5 1 0 -0.496760 -0.901797 2.067083 6 6 0 -1.451446 0.023851 -0.564776 7 1 0 -1.344732 0.114481 -1.646725 8 1 0 -2.123027 -0.831139 -0.364404 9 1 0 -1.922031 0.919117 -0.155725 10 6 0 0.780723 -1.222448 -0.564272 11 1 0 0.802774 -1.084257 -1.646234 12 1 0 1.789497 -1.153693 -0.154553 13 1 0 0.404917 -2.242551 -0.364239 14 17 0 1.184947 2.110480 -0.732554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484740 0.000000 3 H 2.147762 1.090962 0.000000 4 H 2.148268 1.090977 1.790083 0.000000 5 H 2.090866 1.105547 1.773295 1.773788 0.000000 6 C 1.484954 2.558478 3.470855 2.733104 2.948717 7 H 2.147254 3.469263 4.241244 3.687145 3.942620 8 H 2.091139 2.953297 3.945214 3.218578 2.926067 9 H 2.149073 2.731512 3.690291 2.452745 3.207492 10 C 1.484901 2.557962 2.734890 3.472074 2.942585 11 H 2.147444 3.469014 3.687133 4.243447 3.938376 12 H 2.149041 2.730600 2.454257 3.693309 3.197826 13 H 2.090949 2.952885 3.223837 3.943735 2.919242 14 Cl 2.868000 3.367436 3.358819 3.371001 4.442963 6 7 8 9 10 6 C 0.000000 7 H 1.090970 0.000000 8 H 1.105522 1.773214 0.000000 9 H 1.090997 1.789914 1.774076 0.000000 10 C 2.556529 2.734346 2.936806 3.472476 0.000000 11 H 2.734769 2.459421 3.204289 3.695901 1.090975 12 H 3.472550 3.695705 3.931402 4.251115 1.090973 13 H 2.936474 3.203380 2.895269 3.931197 1.105374 14 Cl 3.366414 3.349478 4.441999 3.377186 3.361567 11 12 13 14 11 H 0.000000 12 H 1.789848 0.000000 13 H 1.772977 1.773878 0.000000 14 Cl 3.344729 3.369628 4.437678 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4129218 1.9606779 1.9598467 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 215.2334810783 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.158863 -0.282979 0.098680 2 C 2 1.9255 1.100 -0.024110 -0.042035 1.557529 3 H 3 1.4430 1.100 1.019751 -0.003564 1.872285 4 H 4 1.4430 1.100 -0.547800 0.860827 1.875051 5 H 5 1.4430 1.100 -0.496760 -0.901797 2.067083 6 C 6 1.9255 1.100 -1.451446 0.023851 -0.564776 7 H 7 1.4430 1.100 -1.344732 0.114481 -1.646725 8 H 8 1.4430 1.100 -2.123027 -0.831139 -0.364404 9 H 9 1.4430 1.100 -1.922031 0.919117 -0.155725 10 C 10 1.9255 1.100 0.780723 -1.222448 -0.564272 11 H 11 1.4430 1.100 0.802774 -1.084257 -1.646234 12 H 12 1.4430 1.100 1.789497 -1.153693 -0.154553 13 H 13 1.4430 1.100 0.404917 -2.242551 -0.364239 14 Cl 14 1.9735 1.100 1.184947 2.110480 -0.732554 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.07D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001703 -0.003256 0.000809 Rot= 1.000000 0.000127 -0.000038 0.000085 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4291248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 708 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 9.77D-16 for 710 238. Error on total polarization charges = 0.00640 SCF Done: E(RB3LYP) = -618.011402030 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011621953 0.020714241 -0.007207354 2 6 0.000002223 0.000005559 0.000002505 3 1 0.000006726 0.000002386 -0.000003844 4 1 0.000003839 -0.000003631 0.000003116 5 1 0.000014685 -0.000002635 -0.000000433 6 6 0.000005888 0.000010064 0.000003887 7 1 -0.000004816 -0.000002776 0.000004752 8 1 0.000000858 -0.000007185 0.000005385 9 1 -0.000005930 -0.000006042 0.000008166 10 6 -0.000004630 0.000002564 -0.000009827 11 1 -0.000003064 0.000002343 -0.000003740 12 1 0.000003538 0.000006659 -0.000005877 13 1 0.000010074 0.000003389 0.000002613 14 17 -0.011651345 -0.020724939 0.007200651 ------------------------------------------------------------------- Cartesian Forces: Max 0.020724939 RMS 0.005418713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024842022 RMS 0.003105254 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 36 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.61D-06 DEPred=-6.51D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.0454D-01 7.7283D-02 Trust test= 1.02D+00 RLast= 2.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00408 0.00415 0.00418 0.01932 0.04767 Eigenvalues --- 0.05286 0.05287 0.06030 0.06032 0.06034 Eigenvalues --- 0.08348 0.08373 0.15700 0.15994 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17196 0.23531 0.23549 0.29593 0.29768 Eigenvalues --- 0.29777 0.34018 0.34018 0.34207 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36187 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59029960D-08 EMin= 4.08340168D-03 Quartic linear search produced a step of 0.01654. Iteration 1 RMS(Cart)= 0.00023870 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80575 0.00000 -0.00002 0.00003 0.00001 2.80576 R2 2.80616 -0.00001 -0.00002 -0.00001 -0.00003 2.80613 R3 2.80606 0.00000 -0.00002 0.00002 0.00000 2.80606 R4 5.41973 -0.02484 0.00000 0.00000 0.00000 5.41973 R5 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R6 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R7 2.08918 -0.00000 0.00000 -0.00001 -0.00001 2.08918 R8 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R9 2.08913 0.00000 0.00000 0.00000 0.00001 2.08914 R10 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R11 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R12 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06165 R13 2.08885 -0.00000 0.00000 -0.00001 -0.00000 2.08885 A1 2.07655 0.00001 0.00002 0.00002 0.00005 2.07659 A2 2.07592 -0.00001 0.00002 -0.00005 -0.00003 2.07590 A3 1.67782 -0.00000 -0.00005 -0.00004 -0.00009 1.67773 A4 2.07378 0.00000 0.00002 0.00002 0.00004 2.07383 A5 1.67692 -0.00000 -0.00006 -0.00002 -0.00008 1.67684 A6 1.67309 0.00000 -0.00006 0.00006 0.00000 1.67309 A7 1.95632 -0.00000 0.00000 -0.00003 -0.00003 1.95629 A8 1.95703 0.00000 0.00001 0.00002 0.00002 1.95705 A9 1.86279 0.00000 -0.00001 0.00002 0.00002 1.86281 A10 1.92425 -0.00000 0.00001 -0.00001 -0.00000 1.92425 A11 1.87917 -0.00000 -0.00001 -0.00003 -0.00003 1.87914 A12 1.87992 0.00000 -0.00000 0.00003 0.00002 1.87994 A13 1.95531 -0.00000 0.00000 -0.00003 -0.00003 1.95529 A14 1.86294 -0.00000 -0.00000 0.00001 0.00000 1.86294 A15 1.95789 0.00000 0.00000 0.00001 0.00001 1.95790 A16 1.87907 0.00000 -0.00001 -0.00000 -0.00001 1.87906 A17 1.92395 0.00000 0.00001 0.00001 0.00002 1.92396 A18 1.88037 0.00000 -0.00001 0.00000 -0.00000 1.88037 A19 1.95565 0.00000 0.00000 0.00003 0.00004 1.95568 A20 1.95794 -0.00000 0.00000 -0.00003 -0.00003 1.95791 A21 1.86289 0.00000 -0.00000 0.00001 0.00001 1.86290 A22 1.92387 -0.00000 0.00001 -0.00000 0.00000 1.92387 A23 1.87888 0.00000 -0.00001 0.00003 0.00003 1.87891 A24 1.88028 -0.00000 -0.00000 -0.00004 -0.00005 1.88023 D1 -2.83300 0.00000 0.00012 0.00027 0.00039 -2.83261 D2 -0.65776 0.00000 0.00014 0.00024 0.00038 -0.65738 D3 1.39686 0.00001 0.00013 0.00030 0.00043 1.39729 D4 0.66859 -0.00000 -0.00006 0.00026 0.00019 0.66878 D5 2.84382 -0.00000 -0.00005 0.00023 0.00019 2.84401 D6 -1.38474 0.00000 -0.00005 0.00029 0.00024 -1.38450 D7 -1.07992 -0.00000 0.00003 0.00022 0.00025 -1.07967 D8 1.09532 -0.00000 0.00005 0.00020 0.00024 1.09556 D9 -3.13324 0.00000 0.00004 0.00025 0.00029 -3.13295 D10 2.82389 -0.00000 -0.00010 -0.00017 -0.00027 2.82362 D11 -1.40656 -0.00000 -0.00011 -0.00018 -0.00029 -1.40685 D12 0.64918 -0.00000 -0.00012 -0.00017 -0.00029 0.64889 D13 -0.67724 -0.00000 0.00008 -0.00018 -0.00010 -0.67734 D14 1.37549 -0.00000 0.00007 -0.00019 -0.00012 1.37537 D15 -2.85196 -0.00000 0.00007 -0.00017 -0.00011 -2.85207 D16 1.07029 0.00000 -0.00002 -0.00012 -0.00013 1.07016 D17 3.12303 0.00000 -0.00003 -0.00013 -0.00015 3.12287 D18 -1.10443 0.00000 -0.00003 -0.00011 -0.00014 -1.10457 D19 -2.82338 0.00000 0.00009 -0.00044 -0.00035 -2.82373 D20 -0.64847 0.00000 0.00010 -0.00044 -0.00034 -0.64881 D21 1.40714 -0.00000 0.00010 -0.00051 -0.00041 1.40674 D22 0.67763 -0.00000 -0.00009 -0.00045 -0.00054 0.67709 D23 2.85254 -0.00000 -0.00008 -0.00045 -0.00053 2.85200 D24 -1.37503 -0.00001 -0.00008 -0.00052 -0.00060 -1.37563 D25 -1.07213 -0.00000 0.00000 -0.00046 -0.00046 -1.07259 D26 1.10277 -0.00000 0.00002 -0.00046 -0.00045 1.10233 D27 -3.12479 -0.00001 0.00001 -0.00053 -0.00052 -3.12531 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-9.699925D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4847 -DE/DX = 0.0 ! ! R2 R(1,6) 1.485 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4849 -DE/DX = 0.0 ! ! R4 R(1,14) 2.868 -DE/DX = -0.0248 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1055 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1055 -DE/DX = 0.0 ! ! R10 R(6,9) 1.091 -DE/DX = 0.0 ! ! R11 R(10,11) 1.091 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9774 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.9417 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.1321 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.819 -DE/DX = 0.0 ! ! A5 A(6,1,14) 96.0804 -DE/DX = 0.0 ! ! A6 A(10,1,14) 95.8611 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0889 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1295 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.7302 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.2516 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.6688 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.7114 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.0312 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.7384 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.1788 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6629 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.234 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.7372 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0504 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1815 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.7356 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.2293 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.6521 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.7319 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.3188 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -37.6868 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 80.0342 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 38.3072 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 162.9391 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -79.3398 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.8746 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.7573 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.5216 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 161.7972 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -80.5897 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 37.1951 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -38.8033 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 78.8098 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -163.4054 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.3231 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 178.9362 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.279 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -161.7677 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -37.1548 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 80.6234 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 38.8254 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 163.4383 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -78.7835 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.4286 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.1843 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.0375 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159871 -0.284711 0.099258 2 6 0 -0.025065 -0.043731 1.558102 3 1 0 1.018820 -0.005037 1.872758 4 1 0 -0.548913 0.859016 1.875681 5 1 0 -0.497447 -0.903606 2.067708 6 6 0 -1.452371 0.022283 -0.564253 7 1 0 -1.345528 0.113104 -1.646172 8 1 0 -2.123996 -0.832733 -0.364120 9 1 0 -1.922980 0.917481 -0.155081 10 6 0 0.779733 -1.224179 -0.563675 11 1 0 0.801524 -1.086294 -1.645680 12 1 0 1.788583 -1.155113 -0.154188 13 1 0 0.404207 -2.244305 -0.363242 14 17 0 1.197143 2.132118 -0.739951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484746 0.000000 3 H 2.147750 1.090964 0.000000 4 H 2.148288 1.090974 1.790079 0.000000 5 H 2.090882 1.105544 1.773273 1.773799 0.000000 6 C 1.484941 2.558505 3.470814 2.733063 2.948961 7 H 2.147223 3.469236 4.241105 3.687063 3.942823 8 H 2.091132 2.953467 3.945376 3.218634 2.926512 9 H 2.149071 2.731484 3.690170 2.452646 3.207693 10 C 1.484902 2.557947 2.734899 3.472097 2.942470 11 H 2.147469 3.469065 3.687240 4.243571 3.938268 12 H 2.149025 2.730646 2.454327 3.693368 3.197813 13 H 2.090957 2.952688 3.223626 3.943579 2.918899 14 Cl 2.896000 3.392515 3.380160 3.392790 4.468803 6 7 8 9 10 6 C 0.000000 7 H 1.090969 0.000000 8 H 1.105525 1.773211 0.000000 9 H 1.090997 1.789924 1.774078 0.000000 10 C 2.556551 2.734385 2.936782 3.472508 0.000000 11 H 2.734679 2.459347 3.203959 3.695933 1.090973 12 H 3.472492 3.695544 3.931447 4.251041 1.090976 13 H 2.936785 3.203882 2.895574 3.931415 1.105373 14 Cl 3.391489 3.370879 4.467835 3.398909 3.386743 11 12 13 14 11 H 0.000000 12 H 1.789852 0.000000 13 H 1.772991 1.773848 0.000000 14 Cl 3.366754 3.390989 4.463601 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4128786 1.9332597 1.9324543 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 214.5572003117 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.159871 -0.284711 0.099258 2 C 2 1.9255 1.100 -0.025065 -0.043731 1.558102 3 H 3 1.4430 1.100 1.018820 -0.005037 1.872758 4 H 4 1.4430 1.100 -0.548913 0.859016 1.875681 5 H 5 1.4430 1.100 -0.497447 -0.903606 2.067708 6 C 6 1.9255 1.100 -1.452371 0.022283 -0.564253 7 H 7 1.4430 1.100 -1.345528 0.113104 -1.646172 8 H 8 1.4430 1.100 -2.123996 -0.832733 -0.364120 9 H 9 1.4430 1.100 -1.922980 0.917481 -0.155081 10 C 10 1.9255 1.100 0.779733 -1.224179 -0.563675 11 H 11 1.4430 1.100 0.801524 -1.086294 -1.645680 12 H 12 1.4430 1.100 1.788583 -1.155113 -0.154188 13 H 13 1.4430 1.100 0.404207 -2.244305 -0.363242 14 Cl 14 1.9735 1.100 1.197143 2.132118 -0.739951 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.08D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006619 0.011817 -0.004072 Rot= 1.000000 -0.000011 0.000009 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4312803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1194. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1197 1087. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1194. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1197 1087. Error on total polarization charges = 0.00649 SCF Done: E(RB3LYP) = -618.010092909 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010855341 0.019342056 -0.006724630 2 6 0.000213660 0.000387400 -0.000338902 3 1 0.000034100 -0.000013575 0.000013916 4 1 -0.000026471 0.000001617 0.000028801 5 1 0.000003480 -0.000024599 -0.000056380 6 6 0.000403459 0.000383602 -0.000051378 7 1 -0.000022611 -0.000019921 -0.000026146 8 1 0.000048810 -0.000031557 0.000032462 9 1 -0.000041090 -0.000005043 0.000023802 10 6 0.000107018 0.000531478 -0.000050831 11 1 -0.000012892 -0.000027287 -0.000031081 12 1 0.000028523 -0.000004943 0.000008852 13 1 -0.000036730 0.000034380 0.000026725 14 17 -0.011554598 -0.020553608 0.007144790 ------------------------------------------------------------------- Cartesian Forces: Max 0.020553608 RMS 0.005221573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024637518 RMS 0.003080896 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 37 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00408 0.00415 0.00418 0.01932 0.04767 Eigenvalues --- 0.05286 0.05287 0.06030 0.06032 0.06034 Eigenvalues --- 0.08349 0.08374 0.15700 0.15994 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17196 0.23532 0.23550 0.29593 0.29768 Eigenvalues --- 0.29777 0.34018 0.34018 0.34207 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36187 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17449958D-05 EMin= 4.08340335D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00244692 RMS(Int)= 0.00000606 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80576 -0.00027 0.00000 -0.00105 -0.00105 2.80471 R2 2.80613 -0.00026 0.00000 -0.00103 -0.00103 2.80510 R3 2.80606 -0.00026 0.00000 -0.00098 -0.00098 2.80508 R4 5.47265 -0.02464 0.00000 0.00000 0.00000 5.47265 R5 2.06162 0.00003 0.00000 0.00003 0.00003 2.06165 R6 2.06164 0.00002 0.00000 -0.00001 -0.00001 2.06163 R7 2.08918 -0.00001 0.00000 0.00021 0.00021 2.08939 R8 2.06163 0.00003 0.00000 0.00001 0.00001 2.06164 R9 2.08914 -0.00001 0.00000 0.00021 0.00021 2.08935 R10 2.06168 0.00002 0.00000 -0.00001 -0.00001 2.06167 R11 2.06164 0.00002 0.00000 -0.00000 -0.00000 2.06164 R12 2.06165 0.00003 0.00000 0.00000 0.00000 2.06165 R13 2.08885 -0.00001 0.00000 0.00020 0.00020 2.08906 A1 2.07659 0.00004 0.00000 0.00134 0.00132 2.07791 A2 2.07590 -0.00000 0.00000 0.00095 0.00093 2.07683 A3 1.67773 -0.00007 0.00000 -0.00298 -0.00298 1.67475 A4 2.07383 0.00003 0.00000 0.00112 0.00110 2.07493 A5 1.67684 -0.00006 0.00000 -0.00330 -0.00329 1.67354 A6 1.67309 -0.00005 0.00000 -0.00325 -0.00325 1.66984 A7 1.95629 0.00002 0.00000 -0.00001 -0.00001 1.95628 A8 1.95705 0.00004 0.00000 0.00036 0.00036 1.95742 A9 1.86281 -0.00010 0.00000 -0.00026 -0.00026 1.86255 A10 1.92425 -0.00000 0.00000 0.00049 0.00049 1.92474 A11 1.87914 0.00002 0.00000 -0.00047 -0.00047 1.87867 A12 1.87994 0.00002 0.00000 -0.00019 -0.00019 1.87975 A13 1.95529 0.00003 0.00000 0.00011 0.00011 1.95540 A14 1.86294 -0.00011 0.00000 -0.00026 -0.00026 1.86268 A15 1.95790 0.00004 0.00000 0.00026 0.00026 1.95816 A16 1.87906 0.00002 0.00000 -0.00038 -0.00038 1.87869 A17 1.92396 -0.00001 0.00000 0.00048 0.00048 1.92444 A18 1.88037 0.00002 0.00000 -0.00030 -0.00030 1.88007 A19 1.95568 0.00004 0.00000 0.00020 0.00020 1.95588 A20 1.95791 0.00002 0.00000 0.00015 0.00015 1.95805 A21 1.86290 -0.00011 0.00000 -0.00023 -0.00023 1.86267 A22 1.92387 -0.00001 0.00000 0.00043 0.00043 1.92430 A23 1.87891 0.00002 0.00000 -0.00036 -0.00036 1.87854 A24 1.88023 0.00003 0.00000 -0.00025 -0.00025 1.87998 D1 -2.83261 0.00009 0.00000 0.00690 0.00690 -2.82571 D2 -0.65738 0.00013 0.00000 0.00782 0.00782 -0.64956 D3 1.39729 0.00011 0.00000 0.00763 0.00763 1.40492 D4 0.66878 -0.00012 0.00000 -0.00371 -0.00371 0.66507 D5 2.84401 -0.00008 0.00000 -0.00279 -0.00279 2.84122 D6 -1.38450 -0.00010 0.00000 -0.00298 -0.00298 -1.38748 D7 -1.07967 -0.00002 0.00000 0.00161 0.00161 -1.07806 D8 1.09556 0.00002 0.00000 0.00253 0.00253 1.09809 D9 -3.13295 0.00000 0.00000 0.00234 0.00234 -3.13061 D10 2.82362 -0.00008 0.00000 -0.00576 -0.00576 2.81786 D11 -1.40685 -0.00011 0.00000 -0.00631 -0.00631 -1.41316 D12 0.64889 -0.00013 0.00000 -0.00668 -0.00668 0.64221 D13 -0.67734 0.00012 0.00000 0.00480 0.00481 -0.67254 D14 1.37537 0.00010 0.00000 0.00425 0.00425 1.37963 D15 -2.85207 0.00007 0.00000 0.00388 0.00388 -2.84819 D16 1.07016 0.00003 0.00000 -0.00065 -0.00065 1.06951 D17 3.12287 0.00000 0.00000 -0.00120 -0.00120 3.12168 D18 -1.10457 -0.00002 0.00000 -0.00157 -0.00157 -1.10614 D19 -2.82373 0.00008 0.00000 0.00465 0.00465 -2.81908 D20 -0.64881 0.00013 0.00000 0.00549 0.00549 -0.64332 D21 1.40674 0.00011 0.00000 0.00513 0.00513 1.41186 D22 0.67709 -0.00013 0.00000 -0.00598 -0.00598 0.67110 D23 2.85200 -0.00009 0.00000 -0.00515 -0.00515 2.84686 D24 -1.37563 -0.00011 0.00000 -0.00551 -0.00551 -1.38114 D25 -1.07259 -0.00003 0.00000 -0.00051 -0.00051 -1.07310 D26 1.10233 0.00001 0.00000 0.00033 0.00033 1.10266 D27 -3.12531 -0.00001 0.00000 -0.00003 -0.00003 -3.12534 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.008058 0.001800 NO RMS Displacement 0.002447 0.001200 NO Predicted change in Energy=-5.872308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162156 -0.288459 0.100655 2 6 0 -0.025017 -0.043573 1.558063 3 1 0 1.019414 -0.002702 1.870674 4 1 0 -0.550100 0.858752 1.874775 5 1 0 -0.494767 -0.903298 2.070593 6 6 0 -1.452231 0.022738 -0.564399 7 1 0 -1.343424 0.114741 -1.646026 8 1 0 -2.126138 -0.831231 -0.366871 9 1 0 -1.921823 0.918078 -0.154388 10 6 0 0.779493 -1.224235 -0.563433 11 1 0 0.800810 -1.085096 -1.645285 12 1 0 1.788107 -1.153672 -0.153619 13 1 0 0.406255 -2.245603 -0.364460 14 17 0 1.195417 2.127854 -0.739134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484188 0.000000 3 H 2.147262 1.090978 0.000000 4 H 2.148044 1.090967 1.790389 0.000000 5 H 2.090290 1.105657 1.773072 1.773761 0.000000 6 C 1.484396 2.558551 3.469763 2.731726 2.952535 7 H 2.146825 3.468349 4.238393 3.684963 3.945869 8 H 2.090552 2.956431 3.948109 3.219459 2.933905 9 H 2.148768 2.730409 3.687761 2.450030 3.210053 10 C 1.484383 2.557723 2.733969 3.471528 2.943608 11 H 2.147147 3.468170 3.685286 4.241971 3.939457 12 H 2.148669 2.729395 2.452220 3.692078 3.197080 13 H 2.090415 2.954831 3.225274 3.945352 2.922859 14 Cl 2.896000 3.388461 3.373624 3.389685 4.465329 6 7 8 9 10 6 C 0.000000 7 H 1.090972 0.000000 8 H 1.105636 1.773060 0.000000 9 H 1.090990 1.790218 1.773972 0.000000 10 C 2.556469 2.733429 2.938669 3.471877 0.000000 11 H 2.733460 2.457101 3.204030 3.694348 1.090971 12 H 3.471667 3.693594 3.933288 4.249203 1.090977 13 H 2.939271 3.205466 2.900597 3.933567 1.105481 14 Cl 3.387046 3.364637 4.464021 3.394506 3.382360 11 12 13 14 11 H 0.000000 12 H 1.790119 0.000000 13 H 1.772841 1.773777 0.000000 14 Cl 3.361528 3.385634 4.459852 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4129289 1.9371617 1.9363166 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 214.6621044483 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.162156 -0.288459 0.100655 2 C 2 1.9255 1.100 -0.025017 -0.043573 1.558063 3 H 3 1.4430 1.100 1.019414 -0.002702 1.870674 4 H 4 1.4430 1.100 -0.550100 0.858752 1.874775 5 H 5 1.4430 1.100 -0.494767 -0.903298 2.070593 6 C 6 1.9255 1.100 -1.452231 0.022738 -0.564399 7 H 7 1.4430 1.100 -1.343424 0.114741 -1.646026 8 H 8 1.4430 1.100 -2.126138 -0.831231 -0.366871 9 H 9 1.4430 1.100 -1.921823 0.918078 -0.154388 10 C 10 1.9255 1.100 0.779493 -1.224235 -0.563433 11 H 11 1.4430 1.100 0.800810 -1.085096 -1.645285 12 H 12 1.4430 1.100 1.788107 -1.153672 -0.153619 13 H 13 1.4430 1.100 0.406255 -2.245603 -0.364460 14 Cl 14 1.9735 1.100 1.195417 2.127854 -0.739134 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.08D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001624 -0.003060 0.000896 Rot= 1.000000 0.000070 -0.000007 0.000083 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4305612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1170. Iteration 1 A*A^-1 deviation from orthogonality is 1.42D-15 for 738 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1170. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 918 626. Error on total polarization charges = 0.00645 SCF Done: E(RB3LYP) = -618.010098865 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011432882 0.020357724 -0.007096690 2 6 0.000007429 0.000007870 0.000002527 3 1 0.000006507 0.000004041 -0.000004363 4 1 0.000003650 -0.000002743 0.000002217 5 1 0.000012149 -0.000000831 0.000000040 6 6 0.000004543 0.000004372 0.000005938 7 1 -0.000006583 -0.000003923 0.000004212 8 1 0.000000693 -0.000007636 0.000007063 9 1 -0.000006588 -0.000007535 0.000008259 10 6 -0.000004782 0.000004736 -0.000009629 11 1 -0.000003782 0.000001890 -0.000003476 12 1 0.000004080 0.000007690 -0.000006044 13 1 0.000010552 0.000002918 0.000002348 14 17 -0.011460751 -0.020368573 0.007087598 ------------------------------------------------------------------- Cartesian Forces: Max 0.020368573 RMS 0.005327319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024422556 RMS 0.003052822 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 37 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.96D-06 DEPred=-5.87D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D-01 7.3494D-02 Trust test= 1.01D+00 RLast= 2.45D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.00414 0.00418 0.01905 0.04764 Eigenvalues --- 0.05283 0.05283 0.06032 0.06034 0.06036 Eigenvalues --- 0.08360 0.08384 0.15698 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17200 0.23605 0.23627 0.29594 0.29769 Eigenvalues --- 0.29781 0.34018 0.34018 0.34209 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36187 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.65813704D-08 EMin= 4.08902851D-03 Quartic linear search produced a step of 0.01539. Iteration 1 RMS(Cart)= 0.00021690 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80471 0.00000 -0.00002 0.00003 0.00001 2.80472 R2 2.80510 -0.00001 -0.00002 -0.00001 -0.00002 2.80508 R3 2.80508 -0.00000 -0.00002 0.00001 -0.00000 2.80508 R4 5.47265 -0.02442 0.00000 0.00000 0.00000 5.47265 R5 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R6 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R7 2.08939 -0.00000 0.00000 -0.00001 -0.00001 2.08938 R8 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R9 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 R10 2.06167 0.00000 -0.00000 -0.00000 -0.00000 2.06167 R11 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R12 2.06165 0.00000 0.00000 0.00001 0.00001 2.06165 R13 2.08906 -0.00000 0.00000 -0.00000 0.00000 2.08906 A1 2.07791 0.00000 0.00002 0.00001 0.00003 2.07794 A2 2.07683 -0.00001 0.00001 -0.00003 -0.00001 2.07682 A3 1.67475 -0.00001 -0.00005 -0.00012 -0.00016 1.67459 A4 2.07493 0.00000 0.00002 0.00003 0.00004 2.07497 A5 1.67354 0.00000 -0.00005 0.00003 -0.00002 1.67352 A6 1.66984 0.00001 -0.00005 0.00009 0.00004 1.66988 A7 1.95628 -0.00000 -0.00000 -0.00002 -0.00002 1.95627 A8 1.95742 0.00000 0.00001 -0.00000 0.00000 1.95742 A9 1.86255 0.00000 -0.00000 0.00003 0.00003 1.86258 A10 1.92474 -0.00000 0.00001 -0.00002 -0.00001 1.92472 A11 1.87867 -0.00000 -0.00001 -0.00000 -0.00001 1.87867 A12 1.87975 0.00000 -0.00000 0.00001 0.00001 1.87976 A13 1.95540 -0.00000 0.00000 -0.00001 -0.00001 1.95539 A14 1.86268 -0.00000 -0.00000 0.00000 -0.00000 1.86268 A15 1.95816 0.00000 0.00000 0.00001 0.00001 1.95817 A16 1.87869 0.00000 -0.00001 0.00000 -0.00000 1.87868 A17 1.92444 0.00000 0.00001 0.00001 0.00002 1.92445 A18 1.88007 -0.00000 -0.00000 -0.00001 -0.00001 1.88006 A19 1.95588 0.00000 0.00000 0.00003 0.00003 1.95592 A20 1.95805 -0.00000 0.00000 -0.00003 -0.00002 1.95803 A21 1.86267 0.00000 -0.00000 0.00001 0.00001 1.86267 A22 1.92430 0.00000 0.00001 0.00000 0.00001 1.92431 A23 1.87854 0.00000 -0.00001 0.00002 0.00002 1.87856 A24 1.87998 -0.00000 -0.00000 -0.00004 -0.00005 1.87994 D1 -2.82571 0.00000 0.00011 0.00009 0.00019 -2.82552 D2 -0.64956 0.00000 0.00012 0.00005 0.00017 -0.64939 D3 1.40492 0.00000 0.00012 0.00008 0.00020 1.40512 D4 0.66507 -0.00000 -0.00006 0.00008 0.00002 0.66509 D5 2.84122 -0.00000 -0.00004 0.00004 -0.00001 2.84122 D6 -1.38748 -0.00000 -0.00005 0.00007 0.00002 -1.38746 D7 -1.07806 -0.00000 0.00002 0.00005 0.00008 -1.07798 D8 1.09809 -0.00000 0.00004 0.00001 0.00005 1.09814 D9 -3.13061 -0.00000 0.00004 0.00004 0.00008 -3.13053 D10 2.81786 -0.00000 -0.00009 -0.00010 -0.00019 2.81767 D11 -1.41316 -0.00000 -0.00010 -0.00011 -0.00020 -1.41336 D12 0.64221 -0.00001 -0.00010 -0.00011 -0.00021 0.64200 D13 -0.67254 -0.00000 0.00007 -0.00010 -0.00003 -0.67256 D14 1.37963 -0.00000 0.00007 -0.00011 -0.00004 1.37959 D15 -2.84819 -0.00000 0.00006 -0.00011 -0.00005 -2.84824 D16 1.06951 0.00001 -0.00001 0.00002 0.00001 1.06952 D17 3.12168 0.00001 -0.00002 0.00001 -0.00000 3.12167 D18 -1.10614 0.00001 -0.00002 0.00001 -0.00001 -1.10615 D19 -2.81908 0.00000 0.00007 -0.00044 -0.00037 -2.81945 D20 -0.64332 0.00000 0.00008 -0.00043 -0.00035 -0.64367 D21 1.41186 0.00000 0.00008 -0.00049 -0.00041 1.41145 D22 0.67110 -0.00000 -0.00009 -0.00045 -0.00054 0.67056 D23 2.84686 0.00000 -0.00008 -0.00044 -0.00052 2.84634 D24 -1.38114 -0.00000 -0.00008 -0.00050 -0.00059 -1.38173 D25 -1.07310 -0.00001 -0.00001 -0.00054 -0.00054 -1.07364 D26 1.10266 -0.00001 0.00001 -0.00053 -0.00052 1.10213 D27 -3.12534 -0.00001 -0.00000 -0.00059 -0.00059 -3.12593 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000759 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-9.656812D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4842 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4844 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4844 -DE/DX = 0.0 ! ! R4 R(1,14) 2.896 -DE/DX = -0.0244 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1057 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1056 -DE/DX = 0.0 ! ! R10 R(6,9) 1.091 -DE/DX = 0.0 ! ! R11 R(10,11) 1.091 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0557 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.9936 -DE/DX = 0.0 ! ! A3 A(2,1,14) 95.9562 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.8846 -DE/DX = 0.0 ! ! A5 A(6,1,14) 95.887 -DE/DX = 0.0 ! ! A6 A(10,1,14) 95.6749 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0868 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1517 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.7164 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.2792 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.6401 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.7018 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.0363 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.7239 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.1946 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6409 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.2622 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.7203 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0637 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1882 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.723 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.2542 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.6327 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.9013 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -37.2171 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 80.4961 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 38.1057 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 162.79 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -79.4968 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.7683 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.916 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.3708 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 161.4517 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -80.9679 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 36.796 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -38.5335 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 79.0469 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -163.1892 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.2785 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 178.8589 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.3772 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -161.5212 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -36.8597 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 80.8938 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 38.4515 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 163.1129 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -79.1335 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.4839 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.1775 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.0689 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163151 -0.290195 0.101213 2 6 0 -0.025967 -0.045260 1.558616 3 1 0 1.018482 -0.004320 1.871165 4 1 0 -0.551068 0.857053 1.875324 5 1 0 -0.495631 -0.904989 2.071212 6 6 0 -1.453165 0.021126 -0.563871 7 1 0 -1.344284 0.113246 -1.645481 8 1 0 -2.127114 -0.832847 -0.366488 9 1 0 -1.922762 0.916425 -0.153777 10 6 0 0.778521 -1.225954 -0.562865 11 1 0 0.799553 -1.087133 -1.644762 12 1 0 1.787218 -1.155062 -0.153300 13 1 0 0.405582 -2.247351 -0.363481 14 17 0 1.207625 2.149554 -0.746358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484195 0.000000 3 H 2.147256 1.090979 0.000000 4 H 2.148052 1.090965 1.790382 0.000000 5 H 2.090313 1.105655 1.773065 1.773764 0.000000 6 C 1.484384 2.558565 3.469739 2.731708 2.952664 7 H 2.146807 3.468332 4.238311 3.684903 3.945988 8 H 2.090542 2.956541 3.948204 3.219534 2.934164 9 H 2.148763 2.730378 3.687693 2.449964 3.210113 10 C 1.484382 2.557718 2.733948 3.471526 2.943610 11 H 2.147170 3.468229 3.685397 4.242056 3.939434 12 H 2.148653 2.729461 2.452269 3.692087 3.197247 13 H 2.090420 2.954639 3.224976 3.945218 2.922644 14 Cl 2.924000 3.413483 3.395052 3.411271 4.491104 6 7 8 9 10 6 C 0.000000 7 H 1.090972 0.000000 8 H 1.105638 1.773059 0.000000 9 H 1.090990 1.790227 1.773966 0.000000 10 C 2.556489 2.733463 2.938675 3.471897 0.000000 11 H 2.733368 2.457020 3.203752 3.694358 1.090969 12 H 3.471609 3.693442 3.933352 4.249119 1.090980 13 H 2.939572 3.205928 2.900927 3.933782 1.105481 14 Cl 3.412229 3.386327 4.489932 3.416296 3.407617 11 12 13 14 11 H 0.000000 12 H 1.790126 0.000000 13 H 1.772850 1.773749 0.000000 14 Cl 3.383755 3.407071 4.485826 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4128903 1.9101757 1.9093578 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 213.9939889122 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.163151 -0.290195 0.101213 2 C 2 1.9255 1.100 -0.025967 -0.045260 1.558616 3 H 3 1.4430 1.100 1.018482 -0.004320 1.871165 4 H 4 1.4430 1.100 -0.551068 0.857053 1.875324 5 H 5 1.4430 1.100 -0.495631 -0.904989 2.071212 6 C 6 1.9255 1.100 -1.453165 0.021126 -0.563871 7 H 7 1.4430 1.100 -1.344284 0.113246 -1.645481 8 H 8 1.4430 1.100 -2.127114 -0.832847 -0.366488 9 H 9 1.4430 1.100 -1.922762 0.916425 -0.153777 10 C 10 1.9255 1.100 0.778521 -1.225954 -0.562865 11 H 11 1.4430 1.100 0.799553 -1.087133 -1.644762 12 H 12 1.4430 1.100 1.787218 -1.155062 -0.153300 13 H 13 1.4430 1.100 0.405582 -2.247351 -0.363481 14 Cl 14 1.9735 1.100 1.207625 2.149554 -0.746358 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.09D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006635 0.011833 -0.004021 Rot= 1.000000 -0.000030 0.000018 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4348848. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1197. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 890 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1197. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 696 256. Error on total polarization charges = 0.00653 SCF Done: E(RB3LYP) = -618.008812642 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010687282 0.019025848 -0.006624352 2 6 0.000205117 0.000370212 -0.000328822 3 1 0.000033288 -0.000014683 0.000017110 4 1 -0.000024266 0.000004938 0.000027097 5 1 0.000003520 -0.000021448 -0.000052686 6 6 0.000385427 0.000355578 -0.000037786 7 1 -0.000032271 -0.000027403 -0.000029623 8 1 0.000046369 -0.000030200 0.000030972 9 1 -0.000037650 -0.000001806 0.000022905 10 6 0.000099952 0.000511233 -0.000046860 11 1 -0.000011314 -0.000025296 -0.000032356 12 1 0.000027961 -0.000002246 0.000008961 13 1 -0.000032583 0.000032975 0.000024854 14 17 -0.011350833 -0.020177701 0.007020586 ------------------------------------------------------------------- Cartesian Forces: Max 0.020177701 RMS 0.005132089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024192341 RMS 0.003025152 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 38 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00409 0.00414 0.00418 0.01905 0.04764 Eigenvalues --- 0.05283 0.05283 0.06032 0.06034 0.06036 Eigenvalues --- 0.08360 0.08384 0.15698 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17200 0.23606 0.23628 0.29594 0.29769 Eigenvalues --- 0.29781 0.34018 0.34018 0.34209 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36187 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06172455D-05 EMin= 4.08902963D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00227191 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80472 -0.00026 0.00000 -0.00098 -0.00098 2.80374 R2 2.80508 -0.00024 0.00000 -0.00099 -0.00099 2.80409 R3 2.80508 -0.00025 0.00000 -0.00094 -0.00094 2.80414 R4 5.52556 -0.02419 0.00000 0.00000 0.00000 5.52556 R5 2.06165 0.00003 0.00000 0.00003 0.00003 2.06168 R6 2.06163 0.00003 0.00000 -0.00001 -0.00001 2.06162 R7 2.08938 -0.00001 0.00000 0.00020 0.00020 2.08958 R8 2.06164 0.00003 0.00000 0.00002 0.00002 2.06166 R9 2.08935 -0.00001 0.00000 0.00020 0.00020 2.08955 R10 2.06167 0.00002 0.00000 -0.00001 -0.00001 2.06167 R11 2.06163 0.00002 0.00000 0.00000 0.00000 2.06163 R12 2.06165 0.00003 0.00000 0.00001 0.00001 2.06166 R13 2.08906 -0.00001 0.00000 0.00019 0.00019 2.08925 A1 2.07794 0.00003 0.00000 0.00121 0.00120 2.07914 A2 2.07682 0.00000 0.00000 0.00086 0.00084 2.07766 A3 1.67459 -0.00007 0.00000 -0.00302 -0.00302 1.67157 A4 2.07497 0.00003 0.00000 0.00109 0.00107 2.07604 A5 1.67352 -0.00005 0.00000 -0.00304 -0.00304 1.67048 A6 1.66988 -0.00005 0.00000 -0.00305 -0.00305 1.66683 A7 1.95627 0.00003 0.00000 0.00001 0.00001 1.95628 A8 1.95742 0.00004 0.00000 0.00034 0.00034 1.95776 A9 1.86258 -0.00010 0.00000 -0.00022 -0.00022 1.86236 A10 1.92472 -0.00000 0.00000 0.00045 0.00045 1.92517 A11 1.87867 0.00002 0.00000 -0.00047 -0.00047 1.87820 A12 1.87976 0.00002 0.00000 -0.00018 -0.00018 1.87958 A13 1.95539 0.00004 0.00000 0.00018 0.00018 1.95557 A14 1.86268 -0.00010 0.00000 -0.00025 -0.00025 1.86243 A15 1.95817 0.00003 0.00000 0.00023 0.00023 1.95840 A16 1.87868 0.00001 0.00000 -0.00042 -0.00042 1.87826 A17 1.92445 -0.00001 0.00000 0.00047 0.00047 1.92492 A18 1.88006 0.00002 0.00000 -0.00028 -0.00028 1.87978 A19 1.95592 0.00004 0.00000 0.00023 0.00023 1.95614 A20 1.95803 0.00002 0.00000 0.00009 0.00009 1.95812 A21 1.86267 -0.00010 0.00000 -0.00019 -0.00019 1.86249 A22 1.92431 -0.00000 0.00000 0.00041 0.00041 1.92472 A23 1.87856 0.00001 0.00000 -0.00032 -0.00032 1.87824 A24 1.87994 0.00003 0.00000 -0.00028 -0.00028 1.87966 D1 -2.82552 0.00008 0.00000 0.00621 0.00621 -2.81930 D2 -0.64939 0.00012 0.00000 0.00708 0.00708 -0.64231 D3 1.40512 0.00010 0.00000 0.00691 0.00691 1.41203 D4 0.66509 -0.00012 0.00000 -0.00397 -0.00397 0.66112 D5 2.84122 -0.00008 0.00000 -0.00310 -0.00310 2.83812 D6 -1.38746 -0.00010 0.00000 -0.00327 -0.00327 -1.39073 D7 -1.07798 -0.00002 0.00000 0.00116 0.00116 -1.07683 D8 1.09814 0.00002 0.00000 0.00203 0.00202 1.10017 D9 -3.13053 0.00001 0.00000 0.00186 0.00186 -3.12867 D10 2.81767 -0.00008 0.00000 -0.00495 -0.00495 2.81272 D11 -1.41336 -0.00010 0.00000 -0.00552 -0.00552 -1.41888 D12 0.64200 -0.00012 0.00000 -0.00589 -0.00589 0.63611 D13 -0.67256 0.00012 0.00000 0.00517 0.00517 -0.66740 D14 1.37959 0.00009 0.00000 0.00460 0.00461 1.38419 D15 -2.84824 0.00007 0.00000 0.00423 0.00423 -2.84400 D16 1.06952 0.00003 0.00000 0.00009 0.00009 1.06961 D17 3.12167 0.00001 0.00000 -0.00047 -0.00047 3.12120 D18 -1.10615 -0.00001 0.00000 -0.00085 -0.00085 -1.10700 D19 -2.81945 0.00008 0.00000 0.00416 0.00416 -2.81529 D20 -0.64367 0.00012 0.00000 0.00495 0.00495 -0.63872 D21 1.41145 0.00010 0.00000 0.00455 0.00455 1.41600 D22 0.67056 -0.00012 0.00000 -0.00602 -0.00603 0.66454 D23 2.84634 -0.00008 0.00000 -0.00524 -0.00524 2.84110 D24 -1.38173 -0.00010 0.00000 -0.00564 -0.00564 -1.38737 D25 -1.07364 -0.00003 0.00000 -0.00095 -0.00095 -1.07459 D26 1.10213 0.00001 0.00000 -0.00016 -0.00016 1.10197 D27 -3.12593 -0.00001 0.00000 -0.00056 -0.00056 -3.12649 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.007404 0.001800 NO RMS Displacement 0.002272 0.001200 NO Predicted change in Energy=-5.308486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165346 -0.293797 0.102476 2 6 0 -0.025951 -0.045176 1.558515 3 1 0 1.019002 -0.002518 1.869199 4 1 0 -0.551930 0.856927 1.874349 5 1 0 -0.493423 -0.904571 2.073892 6 6 0 -1.453054 0.021521 -0.564032 7 1 0 -1.342497 0.114277 -1.645426 8 1 0 -2.129322 -0.831224 -0.368698 9 1 0 -1.921437 0.917214 -0.153417 10 6 0 0.778337 -1.225952 -0.562707 11 1 0 0.798733 -1.086139 -1.644488 12 1 0 1.786850 -1.153324 -0.152983 13 1 0 0.407882 -2.248581 -0.364446 14 17 0 1.205996 2.145636 -0.745087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483676 0.000000 3 H 2.146820 1.090995 0.000000 4 H 2.147823 1.090960 1.790670 0.000000 5 H 2.089775 1.105759 1.772859 1.773729 0.000000 6 C 1.483862 2.558569 3.468753 2.730499 2.955872 7 H 2.146478 3.467558 4.235907 3.683115 3.948709 8 H 2.089984 2.959087 3.950555 3.220137 2.940713 9 H 2.148460 2.729427 3.685520 2.447656 3.212324 10 C 1.483886 2.557478 2.732924 3.470912 2.944879 11 H 2.146890 3.467411 3.683578 4.240520 3.940683 12 H 2.148282 2.728271 2.450135 3.690673 3.196951 13 H 2.089925 2.956515 3.226055 3.946849 2.926466 14 Cl 2.924000 3.409388 3.388808 3.407714 4.487586 6 7 8 9 10 6 C 0.000000 7 H 1.090981 0.000000 8 H 1.105744 1.772879 0.000000 9 H 1.090987 1.790522 1.773866 0.000000 10 C 2.556422 2.732477 2.940736 3.471232 0.000000 11 H 2.732186 2.454764 3.204080 3.692701 1.090970 12 H 3.470763 3.691478 3.935313 4.247177 1.090984 13 H 2.942155 3.207465 2.906255 3.936053 1.105583 14 Cl 3.408106 3.381102 4.486392 3.411734 3.403492 11 12 13 14 11 H 0.000000 12 H 1.790385 0.000000 13 H 1.772722 1.773657 0.000000 14 Cl 3.379224 3.401634 4.482300 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4129735 1.9138426 1.9129947 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 214.0934677360 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.165346 -0.293797 0.102476 2 C 2 1.9255 1.100 -0.025951 -0.045176 1.558515 3 H 3 1.4430 1.100 1.019002 -0.002518 1.869199 4 H 4 1.4430 1.100 -0.551930 0.856927 1.874349 5 H 5 1.4430 1.100 -0.493423 -0.904571 2.073892 6 C 6 1.9255 1.100 -1.453054 0.021521 -0.564032 7 H 7 1.4430 1.100 -1.342497 0.114277 -1.645426 8 H 8 1.4430 1.100 -2.129322 -0.831224 -0.368698 9 H 9 1.4430 1.100 -1.921437 0.917214 -0.153417 10 C 10 1.9255 1.100 0.778337 -1.225952 -0.562707 11 H 11 1.4430 1.100 0.798733 -1.086139 -1.644488 12 H 12 1.4430 1.100 1.786850 -1.153324 -0.152983 13 H 13 1.4430 1.100 0.407882 -2.248581 -0.364446 14 Cl 14 1.9735 1.100 1.205996 2.145636 -0.745087 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.09D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001545 -0.002884 0.000986 Rot= 1.000000 0.000011 0.000021 0.000070 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4341627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1188. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 756 476. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1188. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1181 1155. Error on total polarization charges = 0.00650 SCF Done: E(RB3LYP) = -618.008818015 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011243613 0.020000262 -0.006971296 2 6 0.000012090 0.000007783 0.000000955 3 1 0.000006131 0.000005544 -0.000004981 4 1 0.000002656 -0.000001660 0.000001204 5 1 0.000008678 0.000001631 0.000000402 6 6 0.000001157 -0.000004660 0.000006070 7 1 -0.000009646 -0.000006024 0.000004432 8 1 0.000000083 -0.000006681 0.000010729 9 1 -0.000007022 -0.000007857 0.000008704 10 6 0.000000187 0.000009784 -0.000008322 11 1 -0.000004545 0.000002511 -0.000003779 12 1 0.000003761 0.000008266 -0.000006503 13 1 0.000010134 0.000002869 0.000000941 14 17 -0.011267276 -0.020011768 0.006961444 ------------------------------------------------------------------- Cartesian Forces: Max 0.020011768 RMS 0.005234760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023997576 RMS 0.002999699 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 38 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.37D-06 DEPred=-5.31D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9239D-02 Trust test= 1.01D+00 RLast= 2.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00411 0.00413 0.00418 0.01877 0.04759 Eigenvalues --- 0.05279 0.05280 0.06034 0.06035 0.06037 Eigenvalues --- 0.08371 0.08390 0.15697 0.15993 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17205 0.23681 0.23700 0.29583 0.29769 Eigenvalues --- 0.29786 0.34018 0.34018 0.34210 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36186 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54799845D-08 EMin= 4.10604204D-03 Quartic linear search produced a step of 0.01320. Iteration 1 RMS(Cart)= 0.00018433 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80374 0.00000 -0.00001 0.00002 0.00001 2.80375 R2 2.80409 -0.00000 -0.00001 -0.00000 -0.00001 2.80408 R3 2.80414 -0.00000 -0.00001 0.00001 -0.00001 2.80413 R4 5.52556 -0.02400 0.00000 0.00000 0.00000 5.52556 R5 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R6 2.06162 0.00000 -0.00000 -0.00000 -0.00000 2.06162 R7 2.08958 -0.00000 0.00000 -0.00001 -0.00000 2.08958 R8 2.06166 0.00000 0.00000 -0.00000 -0.00000 2.06166 R9 2.08955 -0.00000 0.00000 -0.00000 0.00000 2.08955 R10 2.06167 0.00000 -0.00000 0.00000 0.00000 2.06167 R11 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R12 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R13 2.08925 -0.00000 0.00000 -0.00000 0.00000 2.08925 A1 2.07914 -0.00000 0.00002 -0.00003 -0.00001 2.07912 A2 2.07766 0.00000 0.00001 -0.00000 0.00001 2.07767 A3 1.67157 -0.00001 -0.00004 -0.00014 -0.00018 1.67139 A4 2.07604 0.00000 0.00001 0.00003 0.00005 2.07609 A5 1.67048 0.00001 -0.00004 0.00007 0.00003 1.67051 A6 1.66683 0.00000 -0.00004 0.00006 0.00002 1.66685 A7 1.95628 0.00000 0.00000 -0.00000 -0.00000 1.95628 A8 1.95776 -0.00000 0.00000 -0.00002 -0.00002 1.95774 A9 1.86236 0.00000 -0.00000 0.00002 0.00002 1.86238 A10 1.92517 0.00000 0.00001 -0.00001 -0.00001 1.92517 A11 1.87820 0.00000 -0.00001 0.00003 0.00002 1.87822 A12 1.87958 -0.00000 -0.00000 -0.00001 -0.00001 1.87957 A13 1.95557 0.00000 0.00000 0.00002 0.00002 1.95559 A14 1.86243 -0.00000 -0.00000 0.00000 -0.00000 1.86243 A15 1.95840 -0.00000 0.00000 -0.00001 -0.00001 1.95839 A16 1.87826 0.00000 -0.00001 0.00001 0.00001 1.87827 A17 1.92492 0.00000 0.00001 0.00001 0.00001 1.92493 A18 1.87978 -0.00000 -0.00000 -0.00002 -0.00003 1.87975 A19 1.95614 0.00000 0.00000 0.00002 0.00002 1.95616 A20 1.95812 -0.00000 0.00000 -0.00002 -0.00001 1.95811 A21 1.86249 0.00000 -0.00000 0.00001 0.00000 1.86249 A22 1.92472 0.00000 0.00001 0.00001 0.00001 1.92473 A23 1.87824 0.00000 -0.00000 0.00001 0.00001 1.87824 A24 1.87966 -0.00000 -0.00000 -0.00003 -0.00003 1.87963 D1 -2.81930 0.00000 0.00008 -0.00016 -0.00008 -2.81939 D2 -0.64231 0.00000 0.00009 -0.00020 -0.00010 -0.64242 D3 1.41203 -0.00000 0.00009 -0.00021 -0.00012 1.41191 D4 0.66112 -0.00000 -0.00005 -0.00018 -0.00023 0.66089 D5 2.83812 -0.00000 -0.00004 -0.00021 -0.00025 2.83786 D6 -1.39073 -0.00000 -0.00004 -0.00022 -0.00027 -1.39099 D7 -1.07683 0.00000 0.00002 -0.00017 -0.00015 -1.07698 D8 1.10017 -0.00000 0.00003 -0.00020 -0.00018 1.09999 D9 -3.12867 -0.00000 0.00002 -0.00022 -0.00019 -3.12887 D10 2.81272 -0.00000 -0.00007 0.00015 0.00009 2.81280 D11 -1.41888 -0.00000 -0.00007 0.00018 0.00010 -1.41878 D12 0.63611 -0.00001 -0.00008 0.00014 0.00006 0.63617 D13 -0.66740 -0.00000 0.00007 0.00016 0.00023 -0.66717 D14 1.38419 0.00000 0.00006 0.00018 0.00024 1.38444 D15 -2.84400 -0.00000 0.00006 0.00015 0.00020 -2.84380 D16 1.06961 0.00001 0.00000 0.00028 0.00028 1.06989 D17 3.12120 0.00001 -0.00001 0.00030 0.00030 3.12149 D18 -1.10700 0.00001 -0.00001 0.00027 0.00026 -1.10674 D19 -2.81529 0.00000 0.00005 -0.00028 -0.00022 -2.81551 D20 -0.63872 0.00000 0.00007 -0.00026 -0.00020 -0.63892 D21 1.41600 0.00000 0.00006 -0.00030 -0.00024 1.41575 D22 0.66454 0.00000 -0.00008 -0.00028 -0.00036 0.66418 D23 2.84110 0.00000 -0.00007 -0.00027 -0.00033 2.84076 D24 -1.38737 -0.00000 -0.00007 -0.00031 -0.00038 -1.38775 D25 -1.07459 -0.00001 -0.00001 -0.00040 -0.00041 -1.07500 D26 1.10197 -0.00001 -0.00000 -0.00039 -0.00039 1.10158 D27 -3.12649 -0.00001 -0.00001 -0.00043 -0.00044 -3.12693 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-8.652196D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4837 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4839 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4839 -DE/DX = 0.0 ! ! R4 R(1,14) 2.924 -DE/DX = -0.024 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1058 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1057 -DE/DX = 0.0 ! ! R10 R(6,9) 1.091 -DE/DX = 0.0 ! ! R11 R(10,11) 1.091 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1258 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.0411 -DE/DX = 0.0 ! ! A3 A(2,1,14) 95.7737 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.9485 -DE/DX = 0.0 ! ! A5 A(6,1,14) 95.7113 -DE/DX = 0.0 ! ! A6 A(10,1,14) 95.5022 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0865 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1711 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.7051 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.3043 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.6127 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6921 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.0459 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.7097 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.2082 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6166 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.2897 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.7034 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0787 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.192 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.7125 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.2781 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.6151 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.6966 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.5342 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -36.8018 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 80.9034 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 37.8796 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 162.6121 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -79.6827 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.6975 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.0349 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.2599 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 161.1568 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -81.2957 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 36.4465 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -38.239 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 79.3085 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.9493 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.284 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 178.8315 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.4263 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -161.304 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -36.5962 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.1305 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 38.0751 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 162.783 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -79.4903 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.5694 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.1384 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.1348 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166316 -0.295536 0.103021 2 6 0 -0.026903 -0.046868 1.559054 3 1 0 1.018051 -0.004345 1.869750 4 1 0 -0.552745 0.855338 1.874818 5 1 0 -0.494532 -0.906144 2.074484 6 6 0 -1.454005 0.019842 -0.563477 7 1 0 -1.343494 0.112474 -1.644886 8 1 0 -2.130360 -0.832806 -0.368015 9 1 0 -1.922287 0.915616 -0.152921 10 6 0 0.777422 -1.227622 -0.562175 11 1 0 0.797623 -1.087994 -1.643983 12 1 0 1.785983 -1.154751 -0.152609 13 1 0 0.407204 -2.250290 -0.363671 14 17 0 1.218198 2.167379 -0.752244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483680 0.000000 3 H 2.146823 1.090995 0.000000 4 H 2.147814 1.090960 1.790665 0.000000 5 H 2.089793 1.105757 1.772870 1.773718 0.000000 6 C 1.483855 2.558556 3.468752 2.730495 2.955821 7 H 2.146485 3.467569 4.235942 3.683130 3.948675 8 H 2.089977 2.959024 3.950498 3.220093 2.940597 9 H 2.148448 2.729417 3.685528 2.447653 3.212262 10 C 1.483884 2.557486 2.732868 3.470879 2.945027 11 H 2.146902 3.467453 3.683639 4.240518 3.940777 12 H 2.148271 2.728324 2.450120 3.690605 3.197264 13 H 2.089926 2.956415 3.225767 3.946804 2.926509 14 Cl 2.952000 3.434424 3.410468 3.429161 4.513356 6 7 8 9 10 6 C 0.000000 7 H 1.090981 0.000000 8 H 1.105745 1.772883 0.000000 9 H 1.090987 1.790530 1.773849 0.000000 10 C 2.556450 2.732472 2.940880 3.471222 0.000000 11 H 2.732146 2.454690 3.204107 3.692644 1.090968 12 H 3.470736 3.691392 3.935454 4.247080 1.090986 13 H 2.942367 3.207664 2.906633 3.936230 1.105584 14 Cl 3.433397 3.403191 4.512381 3.433474 3.428766 11 12 13 14 11 H 0.000000 12 H 1.790394 0.000000 13 H 1.772726 1.773636 0.000000 14 Cl 3.401401 3.423228 4.508270 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4129442 1.8872759 1.8864670 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 213.4333748804 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.166316 -0.295536 0.103021 2 C 2 1.9255 1.100 -0.026903 -0.046868 1.559054 3 H 3 1.4430 1.100 1.018051 -0.004345 1.869750 4 H 4 1.4430 1.100 -0.552745 0.855338 1.874818 5 H 5 1.4430 1.100 -0.494532 -0.906144 2.074484 6 C 6 1.9255 1.100 -1.454005 0.019842 -0.563477 7 H 7 1.4430 1.100 -1.343494 0.112474 -1.644886 8 H 8 1.4430 1.100 -2.130360 -0.832806 -0.368015 9 H 9 1.4430 1.100 -1.922287 0.915616 -0.152921 10 C 10 1.9255 1.100 0.777422 -1.227622 -0.562175 11 H 11 1.4430 1.100 0.797623 -1.087994 -1.643983 12 H 12 1.4430 1.100 1.785983 -1.154751 -0.152609 13 H 13 1.4430 1.100 0.407204 -2.250290 -0.363671 14 Cl 14 1.9735 1.100 1.218198 2.167379 -0.752244 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.11D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006654 0.011842 -0.004004 Rot= 1.000000 -0.000038 0.000020 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4370547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 528. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1192 1190. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 528. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1196 1101. Error on total polarization charges = 0.00656 SCF Done: E(RB3LYP) = -618.007554907 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010516294 0.018706543 -0.006513381 2 6 0.000196378 0.000348272 -0.000317405 3 1 0.000031105 -0.000015918 0.000021449 4 1 -0.000023871 0.000007760 0.000026834 5 1 0.000002903 -0.000017529 -0.000048871 6 6 0.000367765 0.000329617 -0.000031066 7 1 -0.000040085 -0.000033713 -0.000032005 8 1 0.000043402 -0.000027832 0.000031921 9 1 -0.000033969 0.000001381 0.000022767 10 6 0.000095274 0.000495656 -0.000043462 11 1 -0.000010390 -0.000022432 -0.000034297 12 1 0.000028044 -0.000000294 0.000008349 13 1 -0.000029686 0.000031180 0.000022416 14 17 -0.011143165 -0.019802691 0.006886748 ------------------------------------------------------------------- Cartesian Forces: Max 0.019802691 RMS 0.005041441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023743287 RMS 0.002968930 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 39 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00411 0.00413 0.00418 0.01877 0.04759 Eigenvalues --- 0.05280 0.05280 0.06034 0.06035 0.06037 Eigenvalues --- 0.08371 0.08390 0.15697 0.15993 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17205 0.23682 0.23701 0.29583 0.29769 Eigenvalues --- 0.29786 0.34018 0.34018 0.34210 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36186 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.63490567D-06 EMin= 4.10604277D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00213031 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80375 -0.00024 0.00000 -0.00091 -0.00091 2.80284 R2 2.80408 -0.00023 0.00000 -0.00093 -0.00093 2.80314 R3 2.80413 -0.00024 0.00000 -0.00090 -0.00090 2.80323 R4 5.57847 -0.02374 0.00000 0.00000 0.00000 5.57847 R5 2.06168 0.00003 0.00000 0.00003 0.00003 2.06171 R6 2.06162 0.00003 0.00000 -0.00000 -0.00000 2.06161 R7 2.08958 -0.00001 0.00000 0.00018 0.00018 2.08976 R8 2.06166 0.00003 0.00000 0.00002 0.00002 2.06168 R9 2.08955 -0.00001 0.00000 0.00019 0.00019 2.08974 R10 2.06167 0.00003 0.00000 0.00000 0.00000 2.06167 R11 2.06163 0.00003 0.00000 0.00001 0.00001 2.06164 R12 2.06166 0.00003 0.00000 0.00001 0.00001 2.06168 R13 2.08925 -0.00001 0.00000 0.00018 0.00018 2.08944 A1 2.07912 0.00002 0.00000 0.00106 0.00104 2.08017 A2 2.07767 0.00001 0.00000 0.00082 0.00080 2.07847 A3 1.67139 -0.00007 0.00000 -0.00302 -0.00302 1.66837 A4 2.07609 0.00003 0.00000 0.00106 0.00105 2.07714 A5 1.67051 -0.00004 0.00000 -0.00276 -0.00276 1.66775 A6 1.66685 -0.00006 0.00000 -0.00292 -0.00292 1.66393 A7 1.95628 0.00003 0.00000 0.00007 0.00007 1.95635 A8 1.95774 0.00003 0.00000 0.00029 0.00029 1.95802 A9 1.86238 -0.00009 0.00000 -0.00019 -0.00019 1.86219 A10 1.92517 -0.00001 0.00000 0.00041 0.00041 1.92558 A11 1.87822 0.00002 0.00000 -0.00044 -0.00044 1.87777 A12 1.87957 0.00002 0.00000 -0.00021 -0.00021 1.87936 A13 1.95559 0.00005 0.00000 0.00027 0.00027 1.95586 A14 1.86243 -0.00009 0.00000 -0.00024 -0.00024 1.86219 A15 1.95839 0.00002 0.00000 0.00017 0.00017 1.95857 A16 1.87827 0.00000 0.00000 -0.00043 -0.00043 1.87783 A17 1.92493 -0.00001 0.00000 0.00046 0.00046 1.92539 A18 1.87975 0.00002 0.00000 -0.00030 -0.00030 1.87945 A19 1.95616 0.00004 0.00000 0.00023 0.00023 1.95639 A20 1.95811 0.00002 0.00000 0.00006 0.00006 1.95817 A21 1.86249 -0.00009 0.00000 -0.00015 -0.00015 1.86234 A22 1.92473 -0.00000 0.00000 0.00039 0.00039 1.92512 A23 1.87824 0.00001 0.00000 -0.00030 -0.00030 1.87794 A24 1.87963 0.00002 0.00000 -0.00029 -0.00029 1.87934 D1 -2.81939 0.00007 0.00000 0.00535 0.00535 -2.81403 D2 -0.64242 0.00011 0.00000 0.00618 0.00618 -0.63624 D3 1.41191 0.00009 0.00000 0.00597 0.00597 1.41788 D4 0.66089 -0.00012 0.00000 -0.00440 -0.00440 0.65650 D5 2.83786 -0.00008 0.00000 -0.00357 -0.00357 2.83429 D6 -1.39099 -0.00010 0.00000 -0.00378 -0.00378 -1.39477 D7 -1.07698 -0.00002 0.00000 0.00059 0.00059 -1.07639 D8 1.09999 0.00003 0.00000 0.00142 0.00142 1.10141 D9 -3.12887 0.00001 0.00000 0.00121 0.00121 -3.12766 D10 2.81280 -0.00007 0.00000 -0.00382 -0.00382 2.80898 D11 -1.41878 -0.00009 0.00000 -0.00435 -0.00435 -1.42313 D12 0.63617 -0.00011 0.00000 -0.00477 -0.00478 0.63140 D13 -0.66717 0.00012 0.00000 0.00587 0.00587 -0.66130 D14 1.38444 0.00009 0.00000 0.00534 0.00534 1.38978 D15 -2.84380 0.00007 0.00000 0.00492 0.00492 -2.83888 D16 1.06989 0.00003 0.00000 0.00109 0.00109 1.07098 D17 3.12149 0.00001 0.00000 0.00056 0.00056 3.12205 D18 -1.10674 -0.00001 0.00000 0.00014 0.00014 -1.10661 D19 -2.81551 0.00008 0.00000 0.00382 0.00382 -2.81169 D20 -0.63892 0.00011 0.00000 0.00456 0.00456 -0.63436 D21 1.41575 0.00010 0.00000 0.00415 0.00415 1.41991 D22 0.66418 -0.00011 0.00000 -0.00591 -0.00591 0.65827 D23 2.84076 -0.00007 0.00000 -0.00517 -0.00517 2.83560 D24 -1.38775 -0.00009 0.00000 -0.00558 -0.00558 -1.39333 D25 -1.07500 -0.00003 0.00000 -0.00122 -0.00122 -1.07623 D26 1.10158 0.00000 0.00000 -0.00048 -0.00048 1.10111 D27 -3.12693 -0.00001 0.00000 -0.00089 -0.00089 -3.12782 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.006803 0.001800 NO RMS Displacement 0.002130 0.001200 NO Predicted change in Energy=-4.817312D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168397 -0.299004 0.104154 2 6 0 -0.026939 -0.046876 1.558905 3 1 0 1.018457 -0.003206 1.868005 4 1 0 -0.553240 0.855389 1.873735 5 1 0 -0.492985 -0.905562 2.076952 6 6 0 -1.453927 0.020123 -0.563624 7 1 0 -1.342143 0.112560 -1.644931 8 1 0 -2.132719 -0.830984 -0.369334 9 1 0 -1.920655 0.916694 -0.153034 10 6 0 0.777355 -1.227497 -0.562141 11 1 0 0.796832 -1.086968 -1.643849 12 1 0 1.785758 -1.152749 -0.152502 13 1 0 0.409755 -2.251406 -0.364624 14 17 0 1.216689 2.163779 -0.750564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483199 0.000000 3 H 2.146459 1.091010 0.000000 4 H 2.147590 1.090959 1.790935 0.000000 5 H 2.089306 1.105853 1.772671 1.773661 0.000000 6 C 1.483360 2.558498 3.467859 2.729400 2.958537 7 H 2.146244 3.466951 4.233976 3.681735 3.950956 8 H 2.089439 2.960952 3.952318 3.220244 2.945947 9 H 2.148133 2.728619 3.683639 2.445685 3.214295 10 C 1.483406 2.557262 2.731781 3.470214 2.946560 11 H 2.146641 3.466702 3.681953 4.238967 3.942195 12 H 2.147899 2.727222 2.447989 3.689060 3.197536 13 H 2.089470 2.958144 3.226384 3.948390 2.930449 14 Cl 2.952000 3.430343 3.404705 3.425124 4.509843 6 7 8 9 10 6 C 0.000000 7 H 1.090993 0.000000 8 H 1.105844 1.772692 0.000000 9 H 1.090989 1.790828 1.773735 0.000000 10 C 2.556400 2.731384 2.943286 3.470473 0.000000 11 H 2.731017 2.452363 3.205026 3.690790 1.090972 12 H 3.469900 3.689460 3.937640 4.245007 1.090994 13 H 2.944955 3.208842 2.912353 3.938583 1.105681 14 Cl 3.429635 3.399266 4.509155 3.428584 3.424802 11 12 13 14 11 H 0.000000 12 H 1.790647 0.000000 13 H 1.772614 1.773535 0.000000 14 Cl 3.397292 3.417729 4.504880 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4130510 1.8907085 1.8898916 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 213.5274648291 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.168397 -0.299004 0.104154 2 C 2 1.9255 1.100 -0.026939 -0.046876 1.558905 3 H 3 1.4430 1.100 1.018457 -0.003206 1.868005 4 H 4 1.4430 1.100 -0.553240 0.855389 1.873735 5 H 5 1.4430 1.100 -0.492985 -0.905562 2.076952 6 C 6 1.9255 1.100 -1.453927 0.020123 -0.563624 7 H 7 1.4430 1.100 -1.342143 0.112560 -1.644931 8 H 8 1.4430 1.100 -2.132719 -0.830984 -0.369334 9 H 9 1.4430 1.100 -1.920655 0.916694 -0.153034 10 C 10 1.9255 1.100 0.777355 -1.227497 -0.562141 11 H 11 1.4430 1.100 0.796832 -1.086968 -1.643849 12 H 12 1.4430 1.100 1.785758 -1.152749 -0.152502 13 H 13 1.4430 1.100 0.409755 -2.251406 -0.364624 14 Cl 14 1.9735 1.100 1.216689 2.163779 -0.750564 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.10D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001439 -0.002728 0.001057 Rot= 1.000000 -0.000044 0.000046 0.000057 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4363308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1186. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 841 113. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1186. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 713 240. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -618.007559785 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011050140 0.019642250 -0.006837039 2 6 0.000013548 0.000004494 0.000000209 3 1 0.000005518 0.000006568 -0.000005350 4 1 0.000001664 -0.000000724 0.000000981 5 1 0.000006189 0.000003554 0.000000683 6 6 -0.000000820 -0.000013876 0.000002676 7 1 -0.000012554 -0.000007900 0.000005390 8 1 -0.000001212 -0.000004819 0.000015241 9 1 -0.000007405 -0.000007461 0.000009544 10 6 0.000005474 0.000016404 -0.000008484 11 1 -0.000004981 0.000003461 -0.000003720 12 1 0.000003714 0.000009383 -0.000006985 13 1 0.000009325 0.000002066 -0.000000044 14 17 -0.011068601 -0.019653399 0.006826897 ------------------------------------------------------------------- Cartesian Forces: Max 0.019653399 RMS 0.005140982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023566421 RMS 0.002945806 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 39 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.88D-06 DEPred=-4.82D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5588D-02 Trust test= 1.01D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00411 0.00413 0.00417 0.01853 0.04753 Eigenvalues --- 0.05276 0.05277 0.06036 0.06037 0.06038 Eigenvalues --- 0.08381 0.08392 0.15696 0.15991 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17211 0.23755 0.23767 0.29576 0.29768 Eigenvalues --- 0.29785 0.34018 0.34019 0.34212 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36186 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.82955677D-08 EMin= 4.11428204D-03 Quartic linear search produced a step of 0.01347. Iteration 1 RMS(Cart)= 0.00028489 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80284 0.00000 -0.00001 0.00001 0.00000 2.80284 R2 2.80314 -0.00000 -0.00001 0.00001 -0.00001 2.80314 R3 2.80323 -0.00000 -0.00001 -0.00000 -0.00001 2.80322 R4 5.57847 -0.02357 0.00000 0.00000 0.00000 5.57847 R5 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R6 2.06161 0.00000 -0.00000 0.00000 0.00000 2.06162 R7 2.08976 -0.00000 0.00000 -0.00001 -0.00000 2.08976 R8 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R9 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 R10 2.06167 0.00000 0.00000 0.00001 0.00001 2.06168 R11 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R12 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R13 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A1 2.08017 -0.00001 0.00001 -0.00006 -0.00005 2.08012 A2 2.07847 0.00001 0.00001 0.00002 0.00003 2.07850 A3 1.66837 -0.00001 -0.00004 -0.00012 -0.00016 1.66821 A4 2.07714 0.00001 0.00001 0.00004 0.00006 2.07719 A5 1.66775 0.00001 -0.00004 0.00012 0.00008 1.66783 A6 1.66393 -0.00000 -0.00004 0.00000 -0.00004 1.66389 A7 1.95635 0.00000 0.00000 0.00001 0.00001 1.95636 A8 1.95802 -0.00000 0.00000 -0.00003 -0.00003 1.95799 A9 1.86219 0.00000 -0.00000 0.00002 0.00002 1.86220 A10 1.92558 0.00000 0.00001 -0.00001 -0.00000 1.92558 A11 1.87777 0.00000 -0.00001 0.00004 0.00004 1.87781 A12 1.87936 -0.00000 -0.00000 -0.00003 -0.00003 1.87933 A13 1.95586 0.00001 0.00000 0.00005 0.00005 1.95591 A14 1.86219 -0.00000 -0.00000 -0.00000 -0.00000 1.86219 A15 1.95857 -0.00000 0.00000 -0.00003 -0.00003 1.95854 A16 1.87783 0.00000 -0.00001 0.00003 0.00002 1.87785 A17 1.92539 -0.00000 0.00001 0.00001 0.00001 1.92540 A18 1.87945 -0.00000 -0.00000 -0.00005 -0.00005 1.87939 A19 1.95639 0.00000 0.00000 0.00000 0.00001 1.95640 A20 1.95817 -0.00000 0.00000 -0.00001 -0.00001 1.95816 A21 1.86234 0.00000 -0.00000 0.00001 0.00001 1.86234 A22 1.92512 0.00000 0.00001 0.00001 0.00001 1.92514 A23 1.87794 0.00000 -0.00000 0.00001 0.00000 1.87795 A24 1.87934 -0.00000 -0.00000 -0.00002 -0.00002 1.87932 D1 -2.81403 0.00000 0.00007 -0.00036 -0.00029 -2.81432 D2 -0.63624 -0.00000 0.00008 -0.00039 -0.00030 -0.63654 D3 1.41788 -0.00000 0.00008 -0.00043 -0.00035 1.41753 D4 0.65650 -0.00000 -0.00006 -0.00036 -0.00042 0.65607 D5 2.83429 -0.00000 -0.00005 -0.00039 -0.00044 2.83385 D6 -1.39477 -0.00001 -0.00005 -0.00044 -0.00049 -1.39526 D7 -1.07639 0.00000 0.00001 -0.00030 -0.00029 -1.07668 D8 1.10141 0.00000 0.00002 -0.00033 -0.00031 1.10110 D9 -3.12766 -0.00000 0.00002 -0.00037 -0.00036 -3.12802 D10 2.80898 -0.00000 -0.00005 0.00050 0.00045 2.80943 D11 -1.42313 0.00000 -0.00006 0.00056 0.00050 -1.42263 D12 0.63140 -0.00000 -0.00006 0.00048 0.00041 0.63181 D13 -0.66130 0.00000 0.00008 0.00050 0.00058 -0.66072 D14 1.38978 0.00000 0.00007 0.00056 0.00063 1.39041 D15 -2.83888 -0.00000 0.00007 0.00048 0.00055 -2.83833 D16 1.07098 0.00001 0.00001 0.00058 0.00060 1.07157 D17 3.12205 0.00001 0.00001 0.00064 0.00065 3.12270 D18 -1.10661 0.00000 0.00000 0.00056 0.00056 -1.10604 D19 -2.81169 0.00000 0.00005 -0.00016 -0.00011 -2.81180 D20 -0.63436 0.00000 0.00006 -0.00015 -0.00009 -0.63445 D21 1.41991 0.00000 0.00006 -0.00018 -0.00012 1.41979 D22 0.65827 0.00000 -0.00008 -0.00015 -0.00023 0.65804 D23 2.83560 0.00000 -0.00007 -0.00014 -0.00021 2.83539 D24 -1.39333 0.00000 -0.00008 -0.00016 -0.00024 -1.39356 D25 -1.07623 -0.00001 -0.00002 -0.00030 -0.00031 -1.07654 D26 1.10111 -0.00001 -0.00001 -0.00029 -0.00030 1.10081 D27 -3.12782 -0.00001 -0.00001 -0.00031 -0.00032 -3.12814 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-1.500830D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4832 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4834 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4834 -DE/DX = 0.0 ! ! R4 R(1,14) 2.952 -DE/DX = -0.0236 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1059 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1058 -DE/DX = 0.0 ! ! R10 R(6,9) 1.091 -DE/DX = 0.0 ! ! R11 R(10,11) 1.091 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1847 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.0875 -DE/DX = 0.0 ! ! A3 A(2,1,14) 95.5905 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.0112 -DE/DX = 0.0 ! ! A5 A(6,1,14) 95.5548 -DE/DX = 0.0 ! ! A6 A(10,1,14) 95.3361 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0905 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1865 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.6955 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.3275 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.5883 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6794 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.0623 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.6955 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.2176 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.592 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.3167 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.6844 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0928 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1947 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.7039 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3013 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.5983 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.6781 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.2322 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -36.4537 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.2388 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 37.6145 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 162.393 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -79.9146 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.6726 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.106 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.2016 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 160.9427 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -81.5393 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 36.1765 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -37.8895 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 79.6285 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.6557 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.3624 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 178.8805 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.4038 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -161.0978 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -36.346 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.3546 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 37.7159 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 162.4677 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -79.8316 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.6632 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.0887 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.2107 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169350 -0.300746 0.104690 2 6 0 -0.027913 -0.048596 1.559441 3 1 0 1.017470 -0.005202 1.868619 4 1 0 -0.553977 0.853846 1.874166 5 1 0 -0.494286 -0.907087 2.077511 6 6 0 -1.454895 0.018392 -0.563048 7 1 0 -1.343283 0.110398 -1.644409 8 1 0 -2.133856 -0.832474 -0.368296 9 1 0 -1.921375 0.915206 -0.152702 10 6 0 0.776497 -1.229102 -0.561646 11 1 0 0.795845 -1.088635 -1.643363 12 1 0 1.784921 -1.154155 -0.152094 13 1 0 0.409110 -2.253070 -0.364030 14 17 0 1.228931 2.185518 -0.757692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483200 0.000000 3 H 2.146470 1.091009 0.000000 4 H 2.147571 1.090961 1.790933 0.000000 5 H 2.089319 1.105851 1.772693 1.773639 0.000000 6 C 1.483357 2.558461 3.467874 2.729404 2.958349 7 H 2.146277 3.467006 4.234133 3.681859 3.950792 8 H 2.089434 2.960680 3.952090 3.219988 2.945458 9 H 2.148111 2.728653 3.683707 2.445759 3.214216 10 C 1.483400 2.557279 2.731700 3.470160 2.946817 11 H 2.146640 3.466729 3.681978 4.238898 3.942372 12 H 2.147888 2.727266 2.447928 3.688934 3.197962 13 H 2.089470 2.958114 3.226102 3.948415 2.930685 14 Cl 2.980000 3.455434 3.426584 3.446561 4.535643 6 7 8 9 10 6 C 0.000000 7 H 1.090992 0.000000 8 H 1.105844 1.772703 0.000000 9 H 1.090992 1.790836 1.773701 0.000000 10 C 2.556433 2.731319 2.943612 3.470418 0.000000 11 H 2.731010 2.452254 3.205396 3.690628 1.090971 12 H 3.469893 3.689412 3.937897 4.244866 1.090995 13 H 2.945108 3.208775 2.912866 3.938756 1.105684 14 Cl 3.455031 3.421794 4.535222 3.450236 3.450038 11 12 13 14 11 H 0.000000 12 H 1.790656 0.000000 13 H 1.772616 1.773525 0.000000 14 Cl 3.419364 3.439373 4.530799 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4130313 1.8645618 1.8637945 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 212.8754154642 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.169350 -0.300746 0.104690 2 C 2 1.9255 1.100 -0.027913 -0.048596 1.559441 3 H 3 1.4430 1.100 1.017470 -0.005202 1.868619 4 H 4 1.4430 1.100 -0.553977 0.853846 1.874166 5 H 5 1.4430 1.100 -0.494286 -0.907087 2.077511 6 C 6 1.9255 1.100 -1.454895 0.018392 -0.563048 7 H 7 1.4430 1.100 -1.343283 0.110398 -1.644409 8 H 8 1.4430 1.100 -2.133856 -0.832474 -0.368296 9 H 9 1.4430 1.100 -1.921375 0.915206 -0.152702 10 C 10 1.9255 1.100 0.776497 -1.229102 -0.561646 11 H 11 1.4430 1.100 0.795845 -1.088635 -1.643363 12 H 12 1.4430 1.100 1.784921 -1.154155 -0.152094 13 H 13 1.4430 1.100 0.409110 -2.253070 -0.364030 14 Cl 14 1.9735 1.100 1.228931 2.185518 -0.757692 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.12D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006684 0.011834 -0.004001 Rot= 1.000000 -0.000042 0.000023 -0.000003 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4399563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 514. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1206 1116. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 514. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 1190 980. Error on total polarization charges = 0.00657 SCF Done: E(RB3LYP) = -618.006320046 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010340788 0.018386014 -0.006395109 2 6 0.000186028 0.000323652 -0.000304830 3 1 0.000028793 -0.000017495 0.000025784 4 1 -0.000025566 0.000008709 0.000028360 5 1 0.000002610 -0.000013924 -0.000045359 6 6 0.000351382 0.000307072 -0.000031947 7 1 -0.000042225 -0.000033409 -0.000033108 8 1 0.000039791 -0.000024499 0.000034106 9 1 -0.000031324 0.000003882 0.000023205 10 6 0.000092699 0.000484586 -0.000042528 11 1 -0.000009867 -0.000022822 -0.000037557 12 1 0.000027336 -0.000002115 0.000007860 13 1 -0.000026949 0.000029186 0.000020546 14 17 -0.010933496 -0.019428838 0.006750577 ------------------------------------------------------------------- Cartesian Forces: Max 0.019428838 RMS 0.004950185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023293584 RMS 0.002912630 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 40 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00411 0.00413 0.00417 0.01853 0.04753 Eigenvalues --- 0.05276 0.05277 0.06036 0.06037 0.06038 Eigenvalues --- 0.08381 0.08392 0.15696 0.15991 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17211 0.23756 0.23768 0.29576 0.29768 Eigenvalues --- 0.29785 0.34018 0.34019 0.34212 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34371 0.36186 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.84821199D-06 EMin= 4.11428227D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00211112 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80284 -0.00022 0.00000 -0.00084 -0.00084 2.80200 R2 2.80314 -0.00022 0.00000 -0.00088 -0.00088 2.80225 R3 2.80322 -0.00023 0.00000 -0.00087 -0.00087 2.80235 R4 5.63138 -0.02329 0.00000 0.00000 -0.00000 5.63138 R5 2.06171 0.00003 0.00000 0.00003 0.00003 2.06174 R6 2.06162 0.00003 0.00000 0.00001 0.00001 2.06163 R7 2.08976 -0.00001 0.00000 0.00016 0.00016 2.08992 R8 2.06168 0.00003 0.00000 0.00003 0.00003 2.06170 R9 2.08974 -0.00001 0.00000 0.00018 0.00018 2.08992 R10 2.06168 0.00003 0.00000 0.00001 0.00001 2.06169 R11 2.06164 0.00003 0.00000 0.00002 0.00002 2.06165 R12 2.06168 0.00003 0.00000 0.00002 0.00002 2.06170 R13 2.08944 -0.00001 0.00000 0.00018 0.00018 2.08962 A1 2.08012 0.00000 0.00000 0.00089 0.00088 2.08100 A2 2.07850 0.00002 0.00000 0.00080 0.00078 2.07928 A3 1.66821 -0.00006 0.00000 -0.00301 -0.00300 1.66520 A4 2.07719 0.00003 0.00000 0.00104 0.00102 2.07822 A5 1.66783 -0.00003 0.00000 -0.00248 -0.00247 1.66535 A6 1.66389 -0.00006 0.00000 -0.00286 -0.00286 1.66104 A7 1.95636 0.00004 0.00000 0.00013 0.00013 1.95649 A8 1.95799 0.00003 0.00000 0.00024 0.00024 1.95823 A9 1.86220 -0.00009 0.00000 -0.00015 -0.00015 1.86205 A10 1.92558 -0.00001 0.00000 0.00038 0.00038 1.92596 A11 1.87781 0.00001 0.00000 -0.00041 -0.00041 1.87740 A12 1.87933 0.00001 0.00000 -0.00026 -0.00026 1.87907 A13 1.95591 0.00006 0.00000 0.00036 0.00036 1.95627 A14 1.86219 -0.00009 0.00000 -0.00025 -0.00025 1.86194 A15 1.95854 0.00002 0.00000 0.00010 0.00010 1.95864 A16 1.87785 0.00000 0.00000 -0.00039 -0.00039 1.87747 A17 1.92540 -0.00001 0.00000 0.00045 0.00045 1.92585 A18 1.87939 0.00002 0.00000 -0.00036 -0.00036 1.87903 A19 1.95640 0.00004 0.00000 0.00024 0.00024 1.95664 A20 1.95816 0.00002 0.00000 0.00006 0.00006 1.95822 A21 1.86234 -0.00009 0.00000 -0.00014 -0.00014 1.86220 A22 1.92514 -0.00001 0.00000 0.00039 0.00039 1.92553 A23 1.87795 0.00001 0.00000 -0.00030 -0.00030 1.87765 A24 1.87932 0.00002 0.00000 -0.00031 -0.00031 1.87900 D1 -2.81432 0.00006 0.00000 0.00462 0.00462 -2.80970 D2 -0.63654 0.00010 0.00000 0.00541 0.00541 -0.63113 D3 1.41753 0.00008 0.00000 0.00513 0.00513 1.42267 D4 0.65607 -0.00012 0.00000 -0.00474 -0.00474 0.65133 D5 2.83385 -0.00008 0.00000 -0.00395 -0.00395 2.82990 D6 -1.39526 -0.00010 0.00000 -0.00423 -0.00423 -1.39949 D7 -1.07668 -0.00001 0.00000 0.00016 0.00016 -1.07652 D8 1.10110 0.00003 0.00000 0.00096 0.00096 1.10205 D9 -3.12802 0.00001 0.00000 0.00068 0.00068 -3.12734 D10 2.80943 -0.00006 0.00000 -0.00269 -0.00269 2.80673 D11 -1.42263 -0.00008 0.00000 -0.00312 -0.00312 -1.42575 D12 0.63181 -0.00011 0.00000 -0.00365 -0.00365 0.62816 D13 -0.66072 0.00012 0.00000 0.00662 0.00662 -0.65410 D14 1.39041 0.00009 0.00000 0.00619 0.00619 1.39660 D15 -2.83833 0.00007 0.00000 0.00566 0.00566 -2.83267 D16 1.07157 0.00003 0.00000 0.00207 0.00207 1.07364 D17 3.12270 0.00001 0.00000 0.00164 0.00164 3.12434 D18 -1.10604 -0.00002 0.00000 0.00111 0.00111 -1.10493 D19 -2.81180 0.00007 0.00000 0.00340 0.00340 -2.80839 D20 -0.63445 0.00011 0.00000 0.00416 0.00416 -0.63029 D21 1.41979 0.00009 0.00000 0.00372 0.00372 1.42351 D22 0.65804 -0.00010 0.00000 -0.00592 -0.00592 0.65212 D23 2.83539 -0.00007 0.00000 -0.00516 -0.00516 2.83022 D24 -1.39356 -0.00008 0.00000 -0.00560 -0.00560 -1.39916 D25 -1.07654 -0.00003 0.00000 -0.00159 -0.00159 -1.07813 D26 1.10081 0.00000 0.00000 -0.00084 -0.00084 1.09997 D27 -3.12814 -0.00002 0.00000 -0.00127 -0.00127 -3.12941 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.006334 0.001800 NO RMS Displacement 0.002111 0.001200 NO Predicted change in Energy=-4.423966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171320 -0.304097 0.105699 2 6 0 -0.028025 -0.048706 1.559248 3 1 0 1.017735 -0.004621 1.867101 4 1 0 -0.554232 0.854005 1.872981 5 1 0 -0.493348 -0.906390 2.079777 6 6 0 -1.454848 0.018565 -0.563186 7 1 0 -1.342368 0.109551 -1.644557 8 1 0 -2.136400 -0.830404 -0.368669 9 1 0 -1.919399 0.916594 -0.153290 10 6 0 0.776563 -1.228839 -0.561750 11 1 0 0.795043 -1.087614 -1.643394 12 1 0 1.784866 -1.151856 -0.152255 13 1 0 0.411957 -2.254061 -0.364945 14 17 0 1.227617 2.182168 -0.755614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482756 0.000000 3 H 2.146177 1.091023 0.000000 4 H 2.147349 1.090967 1.791188 0.000000 5 H 2.088886 1.105938 1.772510 1.773546 0.000000 6 C 1.482889 2.558334 3.467059 2.728365 2.960622 7 H 2.146125 3.466541 4.232595 3.680821 3.952675 8 H 2.088914 2.961952 3.953373 3.219547 2.949624 9 H 2.147776 2.727982 3.682034 2.444048 3.216128 10 C 1.482942 2.557090 2.730603 3.469463 2.948612 11 H 2.146411 3.466076 3.680494 4.237372 3.943957 12 H 2.147533 2.726308 2.445902 3.687335 3.198825 13 H 2.089037 2.959678 3.226295 3.949925 2.934700 14 Cl 2.980000 3.451380 3.421217 3.442167 4.532147 6 7 8 9 10 6 C 0.000000 7 H 1.091005 0.000000 8 H 1.105939 1.772538 0.000000 9 H 1.090999 1.791134 1.773551 0.000000 10 C 2.556406 2.730133 2.946418 3.469572 0.000000 11 H 2.729925 2.449843 3.206936 3.688558 1.090980 12 H 3.469077 3.687507 3.940367 4.242648 1.091004 13 H 2.947726 3.209630 2.919064 3.941202 1.105780 14 Cl 3.451641 3.419179 4.532321 3.445023 3.446158 11 12 13 14 11 H 0.000000 12 H 1.790914 0.000000 13 H 1.772507 1.773407 0.000000 14 Cl 3.415663 3.433698 4.527477 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4131426 1.8677752 1.8670328 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 212.9644227006 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.171320 -0.304097 0.105699 2 C 2 1.9255 1.100 -0.028025 -0.048706 1.559248 3 H 3 1.4430 1.100 1.017735 -0.004621 1.867101 4 H 4 1.4430 1.100 -0.554232 0.854005 1.872981 5 H 5 1.4430 1.100 -0.493348 -0.906390 2.079777 6 C 6 1.9255 1.100 -1.454848 0.018565 -0.563186 7 H 7 1.4430 1.100 -1.342368 0.109551 -1.644557 8 H 8 1.4430 1.100 -2.136400 -0.830404 -0.368669 9 H 9 1.4430 1.100 -1.919399 0.916594 -0.153290 10 C 10 1.9255 1.100 0.776563 -1.228839 -0.561750 11 H 11 1.4430 1.100 0.795043 -1.087614 -1.643394 12 H 12 1.4430 1.100 1.784866 -1.151856 -0.152255 13 H 13 1.4430 1.100 0.411957 -2.254061 -0.364945 14 Cl 14 1.9735 1.100 1.227617 2.182168 -0.755614 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.12D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001307 -0.002604 0.001119 Rot= 1.000000 -0.000097 0.000075 0.000053 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4392300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1194. Iteration 1 A*A^-1 deviation from orthogonality is 1.20D-15 for 1181 1180. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1200. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-13 for 705 674. Error on total polarization charges = 0.00655 SCF Done: E(RB3LYP) = -618.006324526 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010855571 0.019287344 -0.006700785 2 6 0.000011141 -0.000002038 0.000002154 3 1 0.000004129 0.000005724 -0.000004557 4 1 0.000001180 -0.000001147 0.000001318 5 1 0.000005394 0.000003390 0.000000555 6 6 -0.000002853 -0.000020852 -0.000001975 7 1 -0.000012812 -0.000007167 0.000006210 8 1 -0.000002105 -0.000002118 0.000017000 9 1 -0.000007380 -0.000006005 0.000010239 10 6 0.000006639 0.000020460 -0.000009907 11 1 -0.000004828 0.000004656 -0.000003107 12 1 0.000003532 0.000009715 -0.000006421 13 1 0.000008971 0.000000865 -0.000000039 14 17 -0.010866578 -0.019292827 0.006689314 ------------------------------------------------------------------- Cartesian Forces: Max 0.019292827 RMS 0.005046900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023130981 RMS 0.002891377 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 40 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.42D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D-01 6.4156D-02 Trust test= 1.01D+00 RLast= 2.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00414 0.00416 0.01849 0.04748 Eigenvalues --- 0.05272 0.05274 0.06038 0.06039 0.06040 Eigenvalues --- 0.08386 0.08394 0.15695 0.15986 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17223 0.23820 0.23828 0.29582 0.29767 Eigenvalues --- 0.29783 0.34018 0.34019 0.34214 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34372 0.36185 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.21456091D-08 EMin= 4.07193249D-03 Quartic linear search produced a step of 0.01365. Iteration 1 RMS(Cart)= 0.00036476 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80200 0.00000 -0.00001 0.00001 0.00000 2.80200 R2 2.80225 0.00000 -0.00001 0.00001 0.00000 2.80226 R3 2.80235 -0.00001 -0.00001 -0.00001 -0.00002 2.80233 R4 5.63138 -0.02313 -0.00000 0.00000 0.00000 5.63138 R5 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R6 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R7 2.08992 -0.00000 0.00000 -0.00001 -0.00001 2.08991 R8 2.06170 -0.00000 0.00000 -0.00001 -0.00001 2.06170 R9 2.08992 -0.00000 0.00000 -0.00001 -0.00000 2.08992 R10 2.06169 0.00000 0.00000 0.00001 0.00001 2.06170 R11 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R12 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R13 2.08962 0.00000 0.00000 0.00001 0.00001 2.08963 A1 2.08100 -0.00002 0.00001 -0.00007 -0.00006 2.08094 A2 2.07928 0.00001 0.00001 0.00002 0.00003 2.07931 A3 1.66520 -0.00001 -0.00004 -0.00009 -0.00013 1.66507 A4 2.07822 0.00001 0.00001 0.00005 0.00006 2.07828 A5 1.66535 0.00001 -0.00003 0.00016 0.00013 1.66548 A6 1.66104 -0.00001 -0.00004 -0.00005 -0.00009 1.66095 A7 1.95649 0.00000 0.00000 0.00002 0.00002 1.95651 A8 1.95823 -0.00000 0.00000 -0.00004 -0.00003 1.95820 A9 1.86205 0.00000 -0.00000 0.00002 0.00002 1.86207 A10 1.92596 -0.00000 0.00001 -0.00001 -0.00001 1.92595 A11 1.87740 0.00000 -0.00001 0.00004 0.00004 1.87744 A12 1.87907 -0.00000 -0.00000 -0.00003 -0.00004 1.87903 A13 1.95627 0.00001 0.00000 0.00007 0.00007 1.95634 A14 1.86194 -0.00000 -0.00000 -0.00000 -0.00001 1.86193 A15 1.95864 -0.00000 0.00000 -0.00005 -0.00004 1.95859 A16 1.87747 0.00000 -0.00001 0.00004 0.00003 1.87750 A17 1.92585 -0.00000 0.00001 0.00001 0.00001 1.92587 A18 1.87903 -0.00000 -0.00000 -0.00007 -0.00007 1.87896 A19 1.95664 -0.00000 0.00000 -0.00000 0.00000 1.95664 A20 1.95822 -0.00000 0.00000 -0.00002 -0.00002 1.95820 A21 1.86220 0.00000 -0.00000 0.00001 0.00000 1.86220 A22 1.92553 0.00000 0.00001 0.00001 0.00002 1.92554 A23 1.87765 0.00000 -0.00000 0.00001 0.00001 1.87766 A24 1.87900 -0.00000 -0.00000 -0.00001 -0.00002 1.87899 D1 -2.80970 -0.00000 0.00006 -0.00041 -0.00034 -2.81004 D2 -0.63113 -0.00000 0.00007 -0.00043 -0.00036 -0.63149 D3 1.42267 -0.00001 0.00007 -0.00048 -0.00041 1.42225 D4 0.65133 -0.00000 -0.00006 -0.00039 -0.00046 0.65087 D5 2.82990 -0.00001 -0.00005 -0.00042 -0.00047 2.82943 D6 -1.39949 -0.00001 -0.00006 -0.00047 -0.00053 -1.40002 D7 -1.07652 0.00001 0.00000 -0.00029 -0.00029 -1.07681 D8 1.10205 0.00001 0.00001 -0.00032 -0.00030 1.10175 D9 -3.12734 0.00000 0.00001 -0.00036 -0.00036 -3.12769 D10 2.80673 -0.00000 -0.00004 0.00072 0.00068 2.80742 D11 -1.42575 0.00000 -0.00004 0.00080 0.00076 -1.42499 D12 0.62816 -0.00000 -0.00005 0.00069 0.00064 0.62880 D13 -0.65410 0.00000 0.00009 0.00070 0.00079 -0.65331 D14 1.39660 0.00001 0.00008 0.00078 0.00087 1.39747 D15 -2.83267 0.00000 0.00008 0.00067 0.00075 -2.83192 D16 1.07364 0.00000 0.00003 0.00075 0.00077 1.07442 D17 3.12434 0.00001 0.00002 0.00083 0.00085 3.12520 D18 -1.10493 0.00000 0.00002 0.00072 0.00073 -1.10420 D19 -2.80839 0.00000 0.00005 -0.00019 -0.00015 -2.80854 D20 -0.63029 0.00000 0.00006 -0.00019 -0.00013 -0.63042 D21 1.42351 0.00000 0.00005 -0.00021 -0.00016 1.42335 D22 0.65212 0.00000 -0.00008 -0.00016 -0.00024 0.65189 D23 2.83022 0.00000 -0.00007 -0.00015 -0.00022 2.83000 D24 -1.39916 0.00000 -0.00008 -0.00018 -0.00025 -1.39941 D25 -1.07813 -0.00001 -0.00002 -0.00032 -0.00034 -1.07847 D26 1.09997 -0.00001 -0.00001 -0.00032 -0.00033 1.09964 D27 -3.12941 -0.00001 -0.00002 -0.00034 -0.00036 -3.12977 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-2.188247D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4828 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4829 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4829 -DE/DX = 0.0 ! ! R4 R(1,14) 2.98 -DE/DX = -0.0231 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1059 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1059 -DE/DX = 0.0 ! ! R10 R(6,9) 1.091 -DE/DX = 0.0 ! ! R11 R(10,11) 1.091 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1058 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2325 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.134 -DE/DX = 0.0 ! ! A3 A(2,1,14) 95.4091 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.0731 -DE/DX = 0.0 ! ! A5 A(6,1,14) 95.4178 -DE/DX = 0.0 ! ! A6 A(10,1,14) 95.1703 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0987 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1984 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.6879 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.3493 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.5672 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6626 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.0858 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.6812 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.2217 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5708 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.3433 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.6607 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.107 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1977 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.696 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3245 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.5812 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.659 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -160.984 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -36.161 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.5128 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 37.3184 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 162.1414 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -80.1848 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.6801 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.1429 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.1833 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 160.8141 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -81.6894 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 35.9909 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -37.4771 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 80.0194 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.3002 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.5152 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.0117 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.3079 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -160.9091 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -36.1131 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.5611 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 37.3638 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 162.1599 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -80.166 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.7721 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.0239 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.302 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172270 -0.305831 0.106224 2 6 0 -0.029022 -0.050457 1.559783 3 1 0 1.016717 -0.006675 1.867745 4 1 0 -0.554984 0.852433 1.873420 5 1 0 -0.494703 -0.907948 2.080303 6 6 0 -1.455826 0.016821 -0.562612 7 1 0 -1.343590 0.107190 -1.644057 8 1 0 -2.137601 -0.831815 -0.367431 9 1 0 -1.920038 0.915193 -0.153072 10 6 0 0.775728 -1.230398 -0.561273 11 1 0 0.794066 -1.089226 -1.642924 12 1 0 1.784052 -1.153181 -0.151868 13 1 0 0.411370 -2.255694 -0.364368 14 17 0 1.239943 2.203881 -0.762722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482757 0.000000 3 H 2.146192 1.091021 0.000000 4 H 2.147329 1.090969 1.791185 0.000000 5 H 2.088898 1.105935 1.772531 1.773521 0.000000 6 C 1.482890 2.558292 3.467082 2.728372 2.960398 7 H 2.146174 3.466632 4.232821 3.681023 3.952464 8 H 2.088907 2.961551 3.953048 3.219127 2.948951 9 H 2.147749 2.728057 3.682129 2.444173 3.216114 10 C 1.482930 2.557101 2.730514 3.469396 2.948880 11 H 2.146401 3.466100 3.680529 4.237293 3.944136 12 H 2.147513 2.726350 2.445837 3.687190 3.199289 13 H 2.089033 2.959623 3.225967 3.949935 2.934928 14 Cl 3.008000 3.476541 3.443217 3.463729 4.557989 6 7 8 9 10 6 C 0.000000 7 H 1.091002 0.000000 8 H 1.105937 1.772557 0.000000 9 H 1.091004 1.791144 1.773506 0.000000 10 C 2.556441 2.730032 2.946851 3.469488 0.000000 11 H 2.729914 2.449691 3.207463 3.688322 1.090979 12 H 3.469066 3.687453 3.940698 4.242459 1.091005 13 H 2.947888 3.209472 2.919707 3.941400 1.105784 14 Cl 3.477132 3.442021 4.558454 3.466680 3.471361 11 12 13 14 11 H 0.000000 12 H 1.790924 0.000000 13 H 1.772515 1.773399 0.000000 14 Cl 3.437748 3.455295 4.553353 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4131353 1.8420456 1.8413531 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 212.3202646553 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.172270 -0.305831 0.106224 2 C 2 1.9255 1.100 -0.029022 -0.050457 1.559783 3 H 3 1.4430 1.100 1.016717 -0.006675 1.867745 4 H 4 1.4430 1.100 -0.554984 0.852433 1.873420 5 H 5 1.4430 1.100 -0.494703 -0.907948 2.080303 6 C 6 1.9255 1.100 -1.455826 0.016821 -0.562612 7 H 7 1.4430 1.100 -1.343590 0.107190 -1.644057 8 H 8 1.4430 1.100 -2.137601 -0.831815 -0.367431 9 H 9 1.4430 1.100 -1.920038 0.915193 -0.153072 10 C 10 1.9255 1.100 0.775728 -1.230398 -0.561273 11 H 11 1.4430 1.100 0.794066 -1.089226 -1.642924 12 H 12 1.4430 1.100 1.784052 -1.153181 -0.151868 13 H 13 1.4430 1.100 0.411370 -2.255694 -0.364368 14 Cl 14 1.9735 1.100 1.239943 2.203881 -0.762722 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.13D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006719 0.011825 -0.004002 Rot= 1.000000 -0.000043 0.000026 0.000005 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4421388. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1192. Iteration 1 A*A^-1 deviation from orthogonality is 1.42D-15 for 1184 1183. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1192. Iteration 1 A^-1*A deviation from orthogonality is 8.09D-14 for 705 674. Error on total polarization charges = 0.00657 SCF Done: E(RB3LYP) = -618.005108208 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010164194 0.018066918 -0.006272888 2 6 0.000175680 0.000301414 -0.000291127 3 1 0.000028168 -0.000019958 0.000028010 4 1 -0.000028673 0.000006897 0.000031161 5 1 0.000002498 -0.000012326 -0.000042602 6 6 0.000333627 0.000286685 -0.000033398 7 1 -0.000037942 -0.000026922 -0.000033088 8 1 0.000036271 -0.000020424 0.000034171 9 1 -0.000029526 0.000005752 0.000023345 10 6 0.000088962 0.000473803 -0.000043928 11 1 -0.000008574 -0.000029108 -0.000043071 12 1 0.000025814 -0.000008046 0.000007885 13 1 -0.000024013 0.000027209 0.000019164 14 17 -0.010726484 -0.019051896 0.006616367 ------------------------------------------------------------------- Cartesian Forces: Max 0.019051896 RMS 0.004858807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022843114 RMS 0.002856231 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 41 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00407 0.00414 0.00416 0.01849 0.04748 Eigenvalues --- 0.05272 0.05274 0.06038 0.06039 0.06040 Eigenvalues --- 0.08386 0.08395 0.15695 0.15986 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17223 0.23821 0.23829 0.29582 0.29767 Eigenvalues --- 0.29783 0.34018 0.34019 0.34214 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34372 0.36185 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.08833271D-06 EMin= 4.07193207D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00217126 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80200 -0.00020 0.00000 -0.00078 -0.00078 2.80123 R2 2.80226 -0.00020 0.00000 -0.00083 -0.00083 2.80142 R3 2.80233 -0.00021 0.00000 -0.00082 -0.00082 2.80151 R4 5.68430 -0.02284 0.00000 0.00000 0.00000 5.68430 R5 2.06173 0.00003 0.00000 0.00003 0.00003 2.06176 R6 2.06163 0.00003 0.00000 0.00003 0.00003 2.06166 R7 2.08991 -0.00001 0.00000 0.00014 0.00014 2.09006 R8 2.06170 0.00003 0.00000 0.00002 0.00002 2.06172 R9 2.08992 -0.00001 0.00000 0.00017 0.00017 2.09009 R10 2.06170 0.00003 0.00000 0.00002 0.00002 2.06172 R11 2.06165 0.00003 0.00000 0.00003 0.00003 2.06168 R12 2.06170 0.00003 0.00000 0.00002 0.00002 2.06172 R13 2.08963 -0.00001 0.00000 0.00018 0.00018 2.08981 A1 2.08094 0.00000 0.00000 0.00075 0.00074 2.08168 A2 2.07931 0.00002 0.00000 0.00076 0.00075 2.08005 A3 1.66507 -0.00006 0.00000 -0.00301 -0.00301 1.66206 A4 2.07828 0.00003 0.00000 0.00101 0.00100 2.07928 A5 1.66548 -0.00003 0.00000 -0.00220 -0.00220 1.66328 A6 1.66095 -0.00006 0.00000 -0.00274 -0.00274 1.65821 A7 1.95651 0.00004 0.00000 0.00016 0.00016 1.95667 A8 1.95820 0.00003 0.00000 0.00020 0.00020 1.95840 A9 1.86207 -0.00008 0.00000 -0.00011 -0.00011 1.86197 A10 1.92595 -0.00001 0.00000 0.00036 0.00036 1.92631 A11 1.87744 0.00001 0.00000 -0.00036 -0.00036 1.87708 A12 1.87903 0.00001 0.00000 -0.00031 -0.00031 1.87872 A13 1.95634 0.00005 0.00000 0.00041 0.00041 1.95675 A14 1.86193 -0.00009 0.00000 -0.00024 -0.00024 1.86169 A15 1.95859 0.00002 0.00000 0.00004 0.00004 1.95864 A16 1.87750 0.00000 0.00000 -0.00030 -0.00030 1.87720 A17 1.92587 -0.00001 0.00000 0.00043 0.00043 1.92630 A18 1.87896 0.00002 0.00000 -0.00043 -0.00043 1.87853 A19 1.95664 0.00005 0.00000 0.00032 0.00032 1.95696 A20 1.95820 0.00002 0.00000 0.00007 0.00007 1.95828 A21 1.86220 -0.00009 0.00000 -0.00018 -0.00018 1.86202 A22 1.92554 -0.00001 0.00000 0.00041 0.00041 1.92595 A23 1.87766 0.00000 0.00000 -0.00032 -0.00032 1.87733 A24 1.87899 0.00002 0.00000 -0.00038 -0.00038 1.87861 D1 -2.81004 0.00006 0.00000 0.00411 0.00411 -2.80593 D2 -0.63149 0.00010 0.00000 0.00487 0.00487 -0.62662 D3 1.42225 0.00008 0.00000 0.00453 0.00453 1.42679 D4 0.65087 -0.00011 0.00000 -0.00483 -0.00483 0.64604 D5 2.82943 -0.00007 0.00000 -0.00408 -0.00408 2.82535 D6 -1.40002 -0.00009 0.00000 -0.00441 -0.00442 -1.40443 D7 -1.07681 -0.00001 0.00000 -0.00005 -0.00005 -1.07686 D8 1.10175 0.00003 0.00000 0.00071 0.00071 1.10246 D9 -3.12769 0.00001 0.00000 0.00037 0.00037 -3.12732 D10 2.80742 -0.00006 0.00000 -0.00179 -0.00179 2.80563 D11 -1.42499 -0.00008 0.00000 -0.00208 -0.00208 -1.42707 D12 0.62880 -0.00010 0.00000 -0.00272 -0.00272 0.62608 D13 -0.65331 0.00011 0.00000 0.00711 0.00711 -0.64620 D14 1.39747 0.00009 0.00000 0.00682 0.00682 1.40429 D15 -2.83192 0.00006 0.00000 0.00618 0.00618 -2.82575 D16 1.07442 0.00003 0.00000 0.00284 0.00284 1.07726 D17 3.12520 0.00001 0.00000 0.00256 0.00256 3.12775 D18 -1.10420 -0.00001 0.00000 0.00191 0.00191 -1.10229 D19 -2.80854 0.00006 0.00000 0.00273 0.00273 -2.80581 D20 -0.63042 0.00011 0.00000 0.00358 0.00358 -0.62685 D21 1.42335 0.00008 0.00000 0.00305 0.00305 1.42640 D22 0.65189 -0.00010 0.00000 -0.00616 -0.00616 0.64572 D23 2.83000 -0.00006 0.00000 -0.00531 -0.00531 2.82469 D24 -1.39941 -0.00008 0.00000 -0.00584 -0.00584 -1.40525 D25 -1.07847 -0.00004 0.00000 -0.00222 -0.00222 -1.08069 D26 1.09964 0.00000 0.00000 -0.00136 -0.00136 1.09828 D27 -3.12977 -0.00002 0.00000 -0.00189 -0.00189 -3.13166 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.006079 0.001800 NO RMS Displacement 0.002171 0.001200 NO Predicted change in Energy=-4.044007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174136 -0.309047 0.107097 2 6 0 -0.029204 -0.050661 1.559537 3 1 0 1.016862 -0.006446 1.866376 4 1 0 -0.555157 0.852595 1.872178 5 1 0 -0.494167 -0.907239 2.082359 6 6 0 -1.455801 0.016937 -0.562771 7 1 0 -1.343007 0.105677 -1.644306 8 1 0 -2.140289 -0.829511 -0.367076 9 1 0 -1.917789 0.916840 -0.154043 10 6 0 0.775889 -1.230037 -0.561502 11 1 0 0.793098 -1.088494 -1.643139 12 1 0 1.784167 -1.150557 -0.152392 13 1 0 0.414525 -2.256570 -0.364988 14 17 0 1.238849 2.200806 -0.760183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482346 0.000000 3 H 2.145951 1.091036 0.000000 4 H 2.147114 1.090983 1.791432 0.000000 5 H 2.088519 1.106011 1.772368 1.773390 0.000000 6 C 1.482448 2.558113 3.466319 2.727355 2.962357 7 H 2.146082 3.466285 4.231600 3.680252 3.954056 8 H 2.088415 2.962284 3.953902 3.218134 2.952201 9 H 2.147398 2.727484 3.680588 2.442635 3.217990 10 C 1.482497 2.556934 2.729439 3.468695 2.950804 11 H 2.146255 3.465604 3.679347 4.235927 3.945788 12 H 2.147190 2.725580 2.444007 3.685639 3.200644 13 H 2.088596 2.960866 3.225655 3.951216 2.938694 14 Cl 3.008000 3.472486 3.438030 3.459112 4.554485 6 7 8 9 10 6 C 0.000000 7 H 1.091015 0.000000 8 H 1.106026 1.772442 0.000000 9 H 1.091017 1.791436 1.773311 0.000000 10 C 2.556440 2.728794 2.949969 3.468574 0.000000 11 H 2.728868 2.447242 3.209387 3.686147 1.090994 12 H 3.468262 3.685532 3.943413 4.240119 1.091014 13 H 2.950605 3.210262 2.926358 3.943947 1.105881 14 Cl 3.474103 3.440526 4.555867 3.461262 3.467634 11 12 13 14 11 H 0.000000 12 H 1.791199 0.000000 13 H 1.772396 1.773240 0.000000 14 Cl 3.434792 3.449407 4.550152 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4132435 1.8450374 1.8444001 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 212.4039593660 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.174136 -0.309047 0.107097 2 C 2 1.9255 1.100 -0.029204 -0.050661 1.559537 3 H 3 1.4430 1.100 1.016862 -0.006446 1.866376 4 H 4 1.4430 1.100 -0.555157 0.852595 1.872178 5 H 5 1.4430 1.100 -0.494167 -0.907239 2.082359 6 C 6 1.9255 1.100 -1.455801 0.016937 -0.562771 7 H 7 1.4430 1.100 -1.343007 0.105677 -1.644306 8 H 8 1.4430 1.100 -2.140289 -0.829511 -0.367076 9 H 9 1.4430 1.100 -1.917789 0.916840 -0.154043 10 C 10 1.9255 1.100 0.775889 -1.230037 -0.561502 11 H 11 1.4430 1.100 0.793098 -1.088494 -1.643139 12 H 12 1.4430 1.100 1.784167 -1.150557 -0.152392 13 H 13 1.4430 1.100 0.414525 -2.256570 -0.364988 14 Cl 14 1.9735 1.100 1.238849 2.200806 -0.760183 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.13D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001177 -0.002457 0.001195 Rot= 1.000000 -0.000155 0.000108 0.000054 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4428675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1196. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 674 513. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 532. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-14 for 789 674. Error on total polarization charges = 0.00655 SCF Done: E(RB3LYP) = -618.005112311 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010661189 0.018930969 -0.006563784 2 6 0.000009136 -0.000005690 0.000005205 3 1 0.000002710 0.000003271 -0.000003513 4 1 0.000001206 -0.000003548 0.000002308 5 1 0.000005500 0.000000268 -0.000000108 6 6 -0.000004409 -0.000022362 -0.000004649 7 1 -0.000010198 -0.000002975 0.000006041 8 1 -0.000002155 0.000000380 0.000014391 9 1 -0.000006341 -0.000004200 0.000010346 10 6 0.000001933 0.000019808 -0.000011357 11 1 -0.000004108 0.000005113 -0.000002670 12 1 0.000003393 0.000009390 -0.000005488 13 1 0.000009229 -0.000000279 0.000000140 14 17 -0.010667086 -0.018930145 0.006553138 ------------------------------------------------------------------- Cartesian Forces: Max 0.018930969 RMS 0.004952653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022695380 RMS 0.002836927 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 41 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.10D-06 DEPred=-4.04D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D-01 6.4141D-02 Trust test= 1.01D+00 RLast= 2.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.00414 0.00416 0.01859 0.04744 Eigenvalues --- 0.05268 0.05271 0.06039 0.06040 0.06044 Eigenvalues --- 0.08381 0.08405 0.15694 0.15981 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17244 0.23878 0.23886 0.29593 0.29768 Eigenvalues --- 0.29793 0.34018 0.34019 0.34216 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34374 0.36185 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.10762630D-08 EMin= 3.98054940D-03 Quartic linear search produced a step of 0.01563. Iteration 1 RMS(Cart)= 0.00036366 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80123 0.00000 -0.00001 0.00002 0.00001 2.80124 R2 2.80142 0.00000 -0.00001 0.00002 0.00000 2.80142 R3 2.80151 -0.00001 -0.00001 -0.00002 -0.00003 2.80148 R4 5.68430 -0.02270 0.00000 0.00000 0.00000 5.68430 R5 2.06176 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R6 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R7 2.09006 -0.00000 0.00000 -0.00001 -0.00001 2.09005 R8 2.06172 -0.00000 0.00000 -0.00001 -0.00001 2.06171 R9 2.09009 -0.00000 0.00000 -0.00001 -0.00001 2.09008 R10 2.06172 0.00000 0.00000 0.00001 0.00001 2.06173 R11 2.06168 -0.00000 0.00000 -0.00001 -0.00001 2.06168 R12 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R13 2.08981 0.00000 0.00000 0.00001 0.00001 2.08982 A1 2.08168 -0.00001 0.00001 -0.00005 -0.00004 2.08164 A2 2.08005 0.00000 0.00001 -0.00000 0.00001 2.08006 A3 1.66206 -0.00001 -0.00005 -0.00011 -0.00016 1.66190 A4 2.07928 0.00001 0.00002 0.00005 0.00006 2.07934 A5 1.66328 0.00001 -0.00003 0.00016 0.00012 1.66341 A6 1.65821 -0.00000 -0.00004 -0.00002 -0.00006 1.65815 A7 1.95667 0.00000 0.00000 0.00001 0.00001 1.95668 A8 1.95840 -0.00000 0.00000 -0.00003 -0.00003 1.95837 A9 1.86197 0.00000 -0.00000 0.00002 0.00002 1.86199 A10 1.92631 -0.00000 0.00001 -0.00002 -0.00001 1.92630 A11 1.87708 0.00000 -0.00001 0.00003 0.00003 1.87710 A12 1.87872 -0.00000 -0.00000 -0.00002 -0.00003 1.87869 A13 1.95675 0.00001 0.00001 0.00006 0.00007 1.95682 A14 1.86169 0.00000 -0.00000 0.00000 0.00000 1.86169 A15 1.95864 -0.00000 0.00000 -0.00005 -0.00005 1.95859 A16 1.87720 0.00000 -0.00000 0.00005 0.00004 1.87724 A17 1.92630 -0.00000 0.00001 0.00000 0.00001 1.92631 A18 1.87853 -0.00000 -0.00001 -0.00007 -0.00007 1.87846 A19 1.95696 0.00000 0.00001 0.00001 0.00002 1.95698 A20 1.95828 -0.00000 0.00000 -0.00003 -0.00003 1.95825 A21 1.86202 0.00000 -0.00000 0.00000 0.00000 1.86202 A22 1.92595 0.00000 0.00001 0.00002 0.00002 1.92597 A23 1.87733 0.00000 -0.00001 0.00002 0.00002 1.87735 A24 1.87861 -0.00000 -0.00001 -0.00003 -0.00003 1.87858 D1 -2.80593 -0.00000 0.00006 -0.00029 -0.00022 -2.80615 D2 -0.62662 -0.00000 0.00008 -0.00032 -0.00025 -0.62686 D3 1.42679 -0.00000 0.00007 -0.00035 -0.00028 1.42651 D4 0.64604 -0.00000 -0.00008 -0.00026 -0.00034 0.64570 D5 2.82535 -0.00000 -0.00006 -0.00030 -0.00036 2.82499 D6 -1.40443 -0.00001 -0.00007 -0.00033 -0.00039 -1.40482 D7 -1.07686 0.00001 -0.00000 -0.00017 -0.00018 -1.07703 D8 1.10246 0.00000 0.00001 -0.00021 -0.00020 1.10226 D9 -3.12732 0.00000 0.00001 -0.00024 -0.00023 -3.12756 D10 2.80563 -0.00000 -0.00003 0.00066 0.00063 2.80626 D11 -1.42707 0.00000 -0.00003 0.00076 0.00072 -1.42635 D12 0.62608 -0.00000 -0.00004 0.00065 0.00061 0.62669 D13 -0.64620 0.00000 0.00011 0.00063 0.00074 -0.64546 D14 1.40429 0.00001 0.00011 0.00072 0.00083 1.40512 D15 -2.82575 -0.00000 0.00010 0.00062 0.00071 -2.82503 D16 1.07726 0.00000 0.00004 0.00071 0.00075 1.07801 D17 3.12775 0.00001 0.00004 0.00080 0.00084 3.12859 D18 -1.10229 0.00000 0.00003 0.00069 0.00072 -1.10156 D19 -2.80581 0.00000 0.00004 -0.00038 -0.00034 -2.80615 D20 -0.62685 0.00000 0.00006 -0.00037 -0.00032 -0.62716 D21 1.42640 0.00000 0.00005 -0.00042 -0.00037 1.42603 D22 0.64572 0.00000 -0.00010 -0.00034 -0.00044 0.64529 D23 2.82469 0.00000 -0.00008 -0.00033 -0.00041 2.82428 D24 -1.40525 0.00000 -0.00009 -0.00038 -0.00047 -1.40572 D25 -1.08069 -0.00001 -0.00003 -0.00052 -0.00056 -1.08124 D26 1.09828 -0.00001 -0.00002 -0.00051 -0.00053 1.09775 D27 -3.13166 -0.00001 -0.00003 -0.00056 -0.00059 -3.13224 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001162 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-2.150561D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4823 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4824 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4825 -DE/DX = 0.0 ! ! R4 R(1,14) 3.008 -DE/DX = -0.0227 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.106 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.106 -DE/DX = 0.0 ! ! R10 R(6,9) 1.091 -DE/DX = 0.0 ! ! R11 R(10,11) 1.091 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2716 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.1783 -DE/DX = 0.0 ! ! A3 A(2,1,14) 95.2291 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.1339 -DE/DX = 0.0 ! ! A5 A(6,1,14) 95.2992 -DE/DX = 0.0 ! ! A6 A(10,1,14) 95.0084 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1089 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.2078 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.6827 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.3696 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.5485 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6425 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.1136 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.6672 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.2215 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5554 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.3689 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.632 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.1256 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.2011 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.6859 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3489 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.5632 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.6364 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -160.7679 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -35.9026 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.749 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 37.0152 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 161.8805 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -80.4679 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.6993 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.166 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.1824 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 160.7505 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -81.765 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 35.8717 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -37.0246 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 80.4598 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -161.9034 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.7225 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.207 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.1563 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -160.7613 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.9156 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.7267 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 36.9972 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 161.8428 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -80.5149 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.9188 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.9269 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.4308 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175099 -0.310779 0.107612 2 6 0 -0.030203 -0.052427 1.560065 3 1 0 1.015846 -0.008422 1.866982 4 1 0 -0.555981 0.850955 1.872643 5 1 0 -0.495419 -0.908869 2.082877 6 6 0 -1.456776 0.015222 -0.562229 7 1 0 -1.344195 0.103394 -1.643828 8 1 0 -2.141500 -0.830889 -0.365919 9 1 0 -1.918425 0.915459 -0.153835 10 6 0 0.775029 -1.231612 -0.561020 11 1 0 0.791982 -1.090273 -1.642684 12 1 0 1.783359 -1.151775 -0.152104 13 1 0 0.414008 -2.258218 -0.364219 14 17 0 1.251213 2.222527 -0.767194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482350 0.000000 3 H 2.145963 1.091033 0.000000 4 H 2.147099 1.090984 1.791424 0.000000 5 H 2.088538 1.106007 1.772382 1.773372 0.000000 6 C 1.482450 2.558088 3.466336 2.727358 2.962218 7 H 2.146128 3.466379 4.231795 3.680449 3.953913 8 H 2.088414 2.961923 3.953623 3.217706 2.951654 9 H 2.147370 2.727570 3.680653 2.442750 3.218074 10 C 1.482479 2.556928 2.729356 3.468630 2.950998 11 H 2.146251 3.465648 3.679440 4.235906 3.945899 12 H 2.147158 2.725637 2.443981 3.685518 3.201090 13 H 2.088585 2.960694 3.225221 3.951125 2.938720 14 Cl 3.036000 3.497653 3.459974 3.480790 4.580314 6 7 8 9 10 6 C 0.000000 7 H 1.091012 0.000000 8 H 1.106024 1.772465 0.000000 9 H 1.091023 1.791443 1.773266 0.000000 10 C 2.556472 2.728704 2.950387 3.468488 0.000000 11 H 2.728812 2.447058 3.209786 3.685910 1.090991 12 H 3.468221 3.685415 3.943755 4.239890 1.091016 13 H 2.950859 3.210279 2.927096 3.944202 1.105887 14 Cl 3.499630 3.463431 4.582016 3.482993 3.492898 11 12 13 14 11 H 0.000000 12 H 1.791212 0.000000 13 H 1.772409 1.773226 0.000000 14 Cl 3.457170 3.470941 4.576066 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4132383 1.8197345 1.8191355 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 211.7677369038 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.175099 -0.310779 0.107612 2 C 2 1.9255 1.100 -0.030203 -0.052427 1.560065 3 H 3 1.4430 1.100 1.015846 -0.008422 1.866982 4 H 4 1.4430 1.100 -0.555981 0.850955 1.872643 5 H 5 1.4430 1.100 -0.495419 -0.908869 2.082877 6 C 6 1.9255 1.100 -1.456776 0.015222 -0.562229 7 H 7 1.4430 1.100 -1.344195 0.103394 -1.643828 8 H 8 1.4430 1.100 -2.141500 -0.830889 -0.365919 9 H 9 1.4430 1.100 -1.918425 0.915459 -0.153835 10 C 10 1.9255 1.100 0.775029 -1.231612 -0.561020 11 H 11 1.4430 1.100 0.791982 -1.090273 -1.642684 12 H 12 1.4430 1.100 1.783359 -1.151775 -0.152104 13 H 13 1.4430 1.100 0.414008 -2.258218 -0.364219 14 Cl 14 1.9735 1.100 1.251213 2.222527 -0.767194 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.14D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006723 0.011830 -0.003973 Rot= 1.000000 -0.000051 0.000032 0.000009 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4450572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 529. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 743 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 529. Iteration 1 A^-1*A deviation from orthogonality is 5.76D-14 for 706 674. Error on total polarization charges = 0.00655 SCF Done: E(RB3LYP) = -618.003919488 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009990237 0.017748270 -0.006149241 2 6 0.000167352 0.000282739 -0.000277900 3 1 0.000027859 -0.000023940 0.000029662 4 1 -0.000032305 0.000002283 0.000034424 5 1 0.000002769 -0.000013418 -0.000040852 6 6 0.000313104 0.000268056 -0.000030142 7 1 -0.000029866 -0.000018070 -0.000032219 8 1 0.000033803 -0.000016641 0.000030571 9 1 -0.000027961 0.000007631 0.000022952 10 6 0.000079484 0.000457027 -0.000044415 11 1 -0.000005684 -0.000036605 -0.000050763 12 1 0.000025767 -0.000012152 0.000008126 13 1 -0.000020502 0.000025912 0.000017881 14 17 -0.010524058 -0.018671092 0.006481916 ------------------------------------------------------------------- Cartesian Forces: Max 0.018671092 RMS 0.004767428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022391499 RMS 0.002799696 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 42 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00398 0.00414 0.00416 0.01859 0.04744 Eigenvalues --- 0.05268 0.05271 0.06039 0.06040 0.06044 Eigenvalues --- 0.08381 0.08405 0.15694 0.15981 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17244 0.23879 0.23887 0.29593 0.29768 Eigenvalues --- 0.29793 0.34018 0.34019 0.34216 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34374 0.36185 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.35195664D-06 EMin= 3.98054844D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00228448 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80124 -0.00019 0.00000 -0.00072 -0.00072 2.80052 R2 2.80142 -0.00019 0.00000 -0.00079 -0.00079 2.80064 R3 2.80148 -0.00019 0.00000 -0.00077 -0.00077 2.80071 R4 5.73721 -0.02239 0.00000 0.00000 0.00000 5.73721 R5 2.06175 0.00003 0.00000 0.00003 0.00003 2.06178 R6 2.06166 0.00003 0.00000 0.00003 0.00003 2.06170 R7 2.09005 -0.00001 0.00000 0.00012 0.00012 2.09017 R8 2.06171 0.00003 0.00000 0.00002 0.00002 2.06174 R9 2.09008 -0.00001 0.00000 0.00015 0.00015 2.09024 R10 2.06173 0.00003 0.00000 0.00004 0.00004 2.06177 R11 2.06168 0.00004 0.00000 0.00004 0.00004 2.06172 R12 2.06172 0.00003 0.00000 0.00002 0.00002 2.06175 R13 2.08982 -0.00001 0.00000 0.00019 0.00019 2.09001 A1 2.08164 0.00001 0.00000 0.00065 0.00064 2.08229 A2 2.08006 0.00001 0.00000 0.00068 0.00067 2.08073 A3 1.66190 -0.00007 0.00000 -0.00306 -0.00306 1.65884 A4 2.07934 0.00002 0.00000 0.00099 0.00098 2.08032 A5 1.66341 -0.00003 0.00000 -0.00197 -0.00197 1.66144 A6 1.65815 -0.00004 0.00000 -0.00251 -0.00250 1.65564 A7 1.95668 0.00004 0.00000 0.00017 0.00017 1.95685 A8 1.95837 0.00003 0.00000 0.00017 0.00017 1.95854 A9 1.86199 -0.00007 0.00000 -0.00007 -0.00007 1.86192 A10 1.92630 -0.00001 0.00000 0.00034 0.00034 1.92664 A11 1.87710 0.00000 0.00000 -0.00033 -0.00033 1.87677 A12 1.87869 0.00001 0.00000 -0.00035 -0.00035 1.87834 A13 1.95682 0.00005 0.00000 0.00041 0.00041 1.95723 A14 1.86169 -0.00008 0.00000 -0.00020 -0.00020 1.86150 A15 1.95859 0.00002 0.00000 -0.00001 -0.00001 1.95858 A16 1.87724 0.00001 0.00000 -0.00021 -0.00021 1.87703 A17 1.92631 -0.00001 0.00000 0.00040 0.00040 1.92671 A18 1.87846 0.00001 0.00000 -0.00047 -0.00047 1.87799 A19 1.95698 0.00006 0.00000 0.00045 0.00045 1.95743 A20 1.95825 0.00002 0.00000 0.00006 0.00006 1.95832 A21 1.86202 -0.00009 0.00000 -0.00024 -0.00024 1.86178 A22 1.92597 -0.00001 0.00000 0.00043 0.00043 1.92641 A23 1.87735 -0.00000 0.00000 -0.00034 -0.00034 1.87701 A24 1.87858 0.00001 0.00000 -0.00046 -0.00046 1.87812 D1 -2.80615 0.00006 0.00000 0.00383 0.00383 -2.80232 D2 -0.62686 0.00010 0.00000 0.00455 0.00455 -0.62232 D3 1.42651 0.00008 0.00000 0.00418 0.00418 1.43069 D4 0.64570 -0.00010 0.00000 -0.00468 -0.00468 0.64102 D5 2.82499 -0.00006 0.00000 -0.00396 -0.00396 2.82102 D6 -1.40482 -0.00008 0.00000 -0.00433 -0.00433 -1.40916 D7 -1.07703 -0.00002 0.00000 -0.00013 -0.00013 -1.07716 D8 1.10226 0.00002 0.00000 0.00059 0.00059 1.10285 D9 -3.12756 0.00000 0.00000 0.00023 0.00023 -3.12733 D10 2.80626 -0.00006 0.00000 -0.00121 -0.00121 2.80505 D11 -1.42635 -0.00008 0.00000 -0.00136 -0.00136 -1.42771 D12 0.62669 -0.00010 0.00000 -0.00206 -0.00206 0.62463 D13 -0.64546 0.00009 0.00000 0.00724 0.00724 -0.63822 D14 1.40512 0.00008 0.00000 0.00709 0.00709 1.41221 D15 -2.82503 0.00006 0.00000 0.00639 0.00640 -2.81864 D16 1.07801 0.00003 0.00000 0.00338 0.00338 1.08139 D17 3.12859 0.00002 0.00000 0.00322 0.00322 3.13181 D18 -1.10156 -0.00000 0.00000 0.00253 0.00253 -1.09903 D19 -2.80615 0.00006 0.00000 0.00170 0.00170 -2.80446 D20 -0.62716 0.00010 0.00000 0.00267 0.00268 -0.62449 D21 1.42603 0.00008 0.00000 0.00201 0.00201 1.42804 D22 0.64529 -0.00010 0.00000 -0.00674 -0.00674 0.63854 D23 2.82428 -0.00005 0.00000 -0.00576 -0.00577 2.81851 D24 -1.40572 -0.00008 0.00000 -0.00643 -0.00643 -1.41215 D25 -1.08124 -0.00004 0.00000 -0.00319 -0.00319 -1.08443 D26 1.09775 0.00000 0.00000 -0.00221 -0.00221 1.09554 D27 -3.13224 -0.00002 0.00000 -0.00287 -0.00287 -3.13512 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.006643 0.001800 NO RMS Displacement 0.002285 0.001200 NO Predicted change in Energy=-3.675826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176874 -0.313851 0.108334 2 6 0 -0.030429 -0.052721 1.559749 3 1 0 1.015914 -0.008390 1.865672 4 1 0 -0.556162 0.851034 1.871387 5 1 0 -0.495077 -0.908241 2.084710 6 6 0 -1.456755 0.015351 -0.562451 7 1 0 -1.343781 0.101571 -1.644179 8 1 0 -2.144271 -0.828377 -0.365185 9 1 0 -1.915985 0.917311 -0.155082 10 6 0 0.775220 -1.231231 -0.561341 11 1 0 0.790602 -1.090226 -1.643095 12 1 0 1.783638 -1.148715 -0.153140 13 1 0 0.417524 -2.259032 -0.364150 14 17 0 1.250275 2.219808 -0.764083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481972 0.000000 3 H 2.145760 1.091050 0.000000 4 H 2.146898 1.091002 1.791665 0.000000 5 H 2.088208 1.106072 1.772231 1.773214 0.000000 6 C 1.482033 2.557884 3.465608 2.726353 2.964002 7 H 2.146055 3.466101 4.230758 3.679843 3.955330 8 H 2.087968 2.962320 3.954223 3.216329 2.954354 9 H 2.147011 2.727073 3.679185 2.441329 3.219983 10 C 1.482071 2.556752 2.728309 3.467934 2.952890 11 H 2.146223 3.465360 3.678666 4.234838 3.947483 12 H 2.146852 2.725075 2.442406 3.684069 3.202864 13 H 2.088128 2.961394 3.224216 3.951986 2.941834 14 Cl 3.036000 3.493535 3.454765 3.475983 4.576742 6 7 8 9 10 6 C 0.000000 7 H 1.091023 0.000000 8 H 1.106105 1.772403 0.000000 9 H 1.091042 1.791719 1.773044 0.000000 10 C 2.556497 2.727465 2.953675 3.467544 0.000000 11 H 2.727765 2.444580 3.211713 3.683748 1.091014 12 H 3.467381 3.683363 3.946651 4.237414 1.091029 13 H 2.953821 3.211404 2.934206 3.946913 1.105986 14 Cl 3.496898 3.462748 4.579683 3.477439 3.489478 11 12 13 14 11 H 0.000000 12 H 1.791510 0.000000 13 H 1.772285 1.773019 0.000000 14 Cl 3.455473 3.464776 4.573120 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4133478 1.8225121 1.8219838 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 211.8461193057 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.176874 -0.313851 0.108334 2 C 2 1.9255 1.100 -0.030429 -0.052721 1.559749 3 H 3 1.4430 1.100 1.015914 -0.008390 1.865672 4 H 4 1.4430 1.100 -0.556162 0.851034 1.871387 5 H 5 1.4430 1.100 -0.495077 -0.908241 2.084710 6 C 6 1.9255 1.100 -1.456755 0.015351 -0.562451 7 H 7 1.4430 1.100 -1.343781 0.101571 -1.644179 8 H 8 1.4430 1.100 -2.144271 -0.828377 -0.365185 9 H 9 1.4430 1.100 -1.915985 0.917311 -0.155082 10 C 10 1.9255 1.100 0.775220 -1.231231 -0.561341 11 H 11 1.4430 1.100 0.790602 -1.090226 -1.643095 12 H 12 1.4430 1.100 1.783638 -1.148715 -0.153140 13 H 13 1.4430 1.100 0.417524 -2.259032 -0.364150 14 Cl 14 1.9735 1.100 1.250275 2.219808 -0.764083 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.14D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001085 -0.002274 0.001301 Rot= 1.000000 -0.000225 0.000144 0.000049 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4457883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 675 513. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-14 for 707 675. Error on total polarization charges = 0.00653 SCF Done: E(RB3LYP) = -618.003923224 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010467137 0.018573014 -0.006422759 2 6 0.000008199 -0.000006359 0.000007519 3 1 0.000001289 -0.000001218 -0.000002202 4 1 0.000001077 -0.000007794 0.000003970 5 1 0.000005601 -0.000005371 -0.000001505 6 6 -0.000005462 -0.000017534 -0.000004102 7 1 -0.000006674 0.000002121 0.000005420 8 1 -0.000001146 0.000001507 0.000008783 9 1 -0.000005225 -0.000003470 0.000010522 10 6 -0.000006468 0.000013615 -0.000013901 11 1 -0.000002198 0.000004311 -0.000003674 12 1 0.000003562 0.000008971 -0.000004795 13 1 0.000011562 0.000000474 -0.000000061 14 17 -0.010471254 -0.018562269 0.006416786 ------------------------------------------------------------------- Cartesian Forces: Max 0.018573014 RMS 0.004857864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022257114 RMS 0.002782144 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 42 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.74D-06 DEPred=-3.68D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.5138D-02 Trust test= 1.02D+00 RLast= 2.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00414 0.00417 0.01892 0.04738 Eigenvalues --- 0.05264 0.05268 0.06040 0.06041 0.06048 Eigenvalues --- 0.08370 0.08416 0.15694 0.15976 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17270 0.23935 0.23940 0.29612 0.29769 Eigenvalues --- 0.29826 0.34018 0.34019 0.34221 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34377 0.36184 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.17990707D-08 EMin= 3.84012620D-03 Quartic linear search produced a step of 0.01722. Iteration 1 RMS(Cart)= 0.00040933 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80052 0.00001 -0.00001 0.00002 0.00001 2.80053 R2 2.80064 0.00000 -0.00001 0.00001 -0.00000 2.80064 R3 2.80071 -0.00000 -0.00001 -0.00002 -0.00003 2.80068 R4 5.73721 -0.02226 0.00000 0.00000 -0.00000 5.73721 R5 2.06178 -0.00000 0.00000 -0.00000 -0.00000 2.06178 R6 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R7 2.09017 -0.00000 0.00000 -0.00001 -0.00001 2.09017 R8 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R9 2.09024 -0.00000 0.00000 -0.00001 -0.00001 2.09023 R10 2.06177 0.00000 0.00000 0.00001 0.00001 2.06178 R11 2.06172 -0.00000 0.00000 -0.00001 -0.00001 2.06171 R12 2.06175 0.00000 0.00000 0.00001 0.00001 2.06175 R13 2.09001 0.00000 0.00000 0.00001 0.00001 2.09002 A1 2.08229 -0.00000 0.00001 -0.00002 -0.00001 2.08227 A2 2.08073 -0.00001 0.00001 -0.00004 -0.00002 2.08071 A3 1.65884 -0.00001 -0.00005 -0.00017 -0.00023 1.65861 A4 2.08032 0.00001 0.00002 0.00005 0.00006 2.08039 A5 1.66144 0.00001 -0.00003 0.00012 0.00008 1.66152 A6 1.65564 0.00001 -0.00004 0.00010 0.00006 1.65570 A7 1.95685 -0.00000 0.00000 0.00000 0.00000 1.95686 A8 1.95854 -0.00000 0.00000 -0.00002 -0.00002 1.95852 A9 1.86192 0.00000 -0.00000 0.00003 0.00002 1.86194 A10 1.92664 -0.00000 0.00001 -0.00002 -0.00001 1.92663 A11 1.87677 0.00000 -0.00001 0.00002 0.00002 1.87679 A12 1.87834 -0.00000 -0.00001 -0.00000 -0.00001 1.87834 A13 1.95723 0.00000 0.00001 0.00004 0.00005 1.95728 A14 1.86150 0.00000 -0.00000 0.00001 0.00001 1.86150 A15 1.95858 -0.00000 -0.00000 -0.00004 -0.00004 1.95854 A16 1.87703 0.00000 -0.00000 0.00004 0.00004 1.87706 A17 1.92671 0.00000 0.00001 -0.00000 0.00001 1.92672 A18 1.87799 -0.00000 -0.00001 -0.00005 -0.00006 1.87793 A19 1.95743 0.00001 0.00001 0.00007 0.00007 1.95751 A20 1.95832 -0.00000 0.00000 -0.00004 -0.00004 1.95828 A21 1.86178 -0.00000 -0.00000 -0.00002 -0.00002 1.86176 A22 1.92641 0.00000 0.00001 0.00002 0.00003 1.92644 A23 1.87701 -0.00000 -0.00001 0.00002 0.00002 1.87702 A24 1.87812 -0.00000 -0.00001 -0.00006 -0.00007 1.87805 D1 -2.80232 0.00000 0.00007 -0.00017 -0.00011 -2.80243 D2 -0.62232 -0.00000 0.00008 -0.00022 -0.00014 -0.62245 D3 1.43069 -0.00000 0.00007 -0.00022 -0.00014 1.43054 D4 0.64102 0.00000 -0.00008 -0.00013 -0.00021 0.64080 D5 2.82102 -0.00000 -0.00007 -0.00018 -0.00024 2.82078 D6 -1.40916 -0.00000 -0.00007 -0.00018 -0.00025 -1.40941 D7 -1.07716 0.00000 -0.00000 -0.00015 -0.00015 -1.07731 D8 1.10285 -0.00000 0.00001 -0.00019 -0.00018 1.10267 D9 -3.12733 -0.00000 0.00000 -0.00019 -0.00018 -3.12751 D10 2.80505 -0.00000 -0.00002 0.00047 0.00045 2.80550 D11 -1.42771 0.00000 -0.00002 0.00055 0.00053 -1.42718 D12 0.62463 -0.00000 -0.00004 0.00048 0.00044 0.62507 D13 -0.63822 -0.00001 0.00012 0.00042 0.00054 -0.63767 D14 1.41221 -0.00000 0.00012 0.00050 0.00062 1.41283 D15 -2.81864 -0.00000 0.00011 0.00042 0.00053 -2.81811 D16 1.08139 0.00001 0.00006 0.00061 0.00067 1.08206 D17 3.13181 0.00001 0.00006 0.00069 0.00075 3.13256 D18 -1.09903 0.00001 0.00004 0.00061 0.00066 -1.09838 D19 -2.80446 0.00000 0.00003 -0.00074 -0.00071 -2.80517 D20 -0.62449 0.00000 0.00005 -0.00069 -0.00064 -0.62513 D21 1.42804 -0.00000 0.00003 -0.00079 -0.00076 1.42728 D22 0.63854 0.00000 -0.00012 -0.00069 -0.00080 0.63774 D23 2.81851 0.00001 -0.00010 -0.00064 -0.00074 2.81778 D24 -1.41215 -0.00000 -0.00011 -0.00074 -0.00085 -1.41300 D25 -1.08443 -0.00001 -0.00005 -0.00089 -0.00094 -1.08537 D26 1.09554 -0.00001 -0.00004 -0.00084 -0.00088 1.09467 D27 -3.13512 -0.00002 -0.00005 -0.00094 -0.00099 -3.13611 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-2.696481D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.482 -DE/DX = 0.0 ! ! R2 R(1,6) 1.482 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4821 -DE/DX = 0.0 ! ! R4 R(1,14) 3.036 -DE/DX = -0.0223 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1061 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1061 -DE/DX = 0.0 ! ! R10 R(6,9) 1.091 -DE/DX = 0.0 ! ! R11 R(10,11) 1.091 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.106 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3063 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.2172 -DE/DX = 0.0 ! ! A3 A(2,1,14) 95.0446 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.1937 -DE/DX = 0.0 ! ! A5 A(6,1,14) 95.1935 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.8613 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1195 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.216 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.6802 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.3885 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.531 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6212 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.1409 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.656 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.2182 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5457 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.3924 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.6009 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.1526 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.2033 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.6724 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3749 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.5445 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.6083 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -160.5614 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -35.6561 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.9724 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 36.7275 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 161.6327 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -80.7387 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.7166 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.1886 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.1828 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 160.7175 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -81.8016 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 35.7886 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -36.5672 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 80.9136 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -161.4961 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.9589 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.4398 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.97 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -160.6835 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.7804 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.8206 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 36.5858 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 161.4888 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -80.9101 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.1331 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.77 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.629 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177845 -0.315580 0.108824 2 6 0 -0.031414 -0.054492 1.560253 3 1 0 1.014923 -0.010316 1.866217 4 1 0 -0.557008 0.849353 1.871861 5 1 0 -0.496229 -0.909922 2.085207 6 6 0 -1.457709 0.013696 -0.561956 7 1 0 -1.344870 0.099510 -1.643728 8 1 0 -2.145444 -0.829748 -0.364257 9 1 0 -1.916652 0.915917 -0.154828 10 6 0 0.774315 -1.232868 -0.560848 11 1 0 0.789239 -1.092385 -1.642674 12 1 0 1.782849 -1.149798 -0.153036 13 1 0 0.417114 -2.260722 -0.363005 14 17 0 1.262572 2.241648 -0.770882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481976 0.000000 3 H 2.145765 1.091048 0.000000 4 H 2.146889 1.091002 1.791656 0.000000 5 H 2.088229 1.106069 1.772238 1.773206 0.000000 6 C 1.482033 2.557878 3.465618 2.726362 2.963947 7 H 2.146087 3.466177 4.230886 3.679994 3.955262 8 H 2.087970 2.962074 3.954035 3.216011 2.954016 9 H 2.146986 2.727145 3.679220 2.441420 3.220100 10 C 1.482055 2.556724 2.728217 3.467873 2.952996 11 H 2.146258 3.465463 3.678875 4.234936 3.947508 12 H 2.146814 2.725180 2.442440 3.683985 3.203353 13 H 2.088103 2.961004 3.223528 3.951722 2.941529 14 Cl 3.064000 3.518643 3.476630 3.497634 4.602501 6 7 8 9 10 6 C 0.000000 7 H 1.091022 0.000000 8 H 1.106102 1.772424 0.000000 9 H 1.091047 1.791725 1.773006 0.000000 10 C 2.556532 2.727418 2.954005 3.467482 0.000000 11 H 2.727663 2.444389 3.211805 3.683586 1.091011 12 H 3.467297 3.683145 3.946964 4.237156 1.091032 13 H 2.954237 3.211780 2.935028 3.947256 1.105992 14 Cl 3.522407 3.485595 4.605799 3.499221 3.514935 11 12 13 14 11 H 0.000000 12 H 1.791530 0.000000 13 H 1.772298 1.772984 0.000000 14 Cl 3.478483 3.486305 4.599184 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4133400 1.7976275 1.7971244 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 211.2175719591 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.177845 -0.315580 0.108824 2 C 2 1.9255 1.100 -0.031414 -0.054492 1.560253 3 H 3 1.4430 1.100 1.014923 -0.010316 1.866217 4 H 4 1.4430 1.100 -0.557008 0.849353 1.871861 5 H 5 1.4430 1.100 -0.496229 -0.909922 2.085207 6 C 6 1.9255 1.100 -1.457709 0.013696 -0.561956 7 H 7 1.4430 1.100 -1.344870 0.099510 -1.643728 8 H 8 1.4430 1.100 -2.145444 -0.829748 -0.364257 9 H 9 1.4430 1.100 -1.916652 0.915917 -0.154828 10 C 10 1.9255 1.100 0.774315 -1.232868 -0.560848 11 H 11 1.4430 1.100 0.789239 -1.092385 -1.642674 12 H 12 1.4430 1.100 1.782849 -1.149798 -0.153036 13 H 13 1.4430 1.100 0.417114 -2.260722 -0.363005 14 Cl 14 1.9735 1.100 1.262572 2.241648 -0.770882 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.15D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006691 0.011878 -0.003908 Rot= 1.000000 -0.000072 0.000040 -0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4465200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1195. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 725 483. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1195. Iteration 1 A^-1*A deviation from orthogonality is 8.02D-15 for 725 674. Error on total polarization charges = 0.00652 SCF Done: E(RB3LYP) = -618.002753994 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009819922 0.017427840 -0.006023563 2 6 0.000161768 0.000265625 -0.000264861 3 1 0.000027581 -0.000026556 0.000030936 4 1 -0.000036020 -0.000004765 0.000037571 5 1 0.000002591 -0.000016673 -0.000039782 6 6 0.000294725 0.000252934 -0.000022589 7 1 -0.000021888 -0.000010163 -0.000030912 8 1 0.000032132 -0.000014361 0.000024510 9 1 -0.000026388 0.000009447 0.000022845 10 6 0.000062692 0.000430586 -0.000042191 11 1 -0.000003879 -0.000035059 -0.000055809 12 1 0.000026981 -0.000013860 0.000008533 13 1 -0.000015256 0.000025337 0.000016551 14 17 -0.010324959 -0.018290331 0.006338761 ------------------------------------------------------------------- Cartesian Forces: Max 0.018290331 RMS 0.004675906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021938969 RMS 0.002743062 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 43 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00384 0.00414 0.00417 0.01892 0.04738 Eigenvalues --- 0.05264 0.05268 0.06040 0.06042 0.06048 Eigenvalues --- 0.08369 0.08417 0.15694 0.15976 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17270 0.23935 0.23941 0.29612 0.29769 Eigenvalues --- 0.29826 0.34018 0.34019 0.34221 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34377 0.36184 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.68023738D-06 EMin= 3.84012488D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00243928 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80053 -0.00018 0.00000 -0.00066 -0.00066 2.79987 R2 2.80064 -0.00018 0.00000 -0.00075 -0.00075 2.79988 R3 2.80068 -0.00018 0.00000 -0.00075 -0.00075 2.79993 R4 5.79012 -0.02194 0.00000 0.00000 0.00000 5.79012 R5 2.06178 0.00003 0.00000 0.00003 0.00003 2.06182 R6 2.06169 0.00003 0.00000 0.00003 0.00003 2.06173 R7 2.09017 -0.00001 0.00000 0.00011 0.00011 2.09028 R8 2.06173 0.00003 0.00000 0.00002 0.00002 2.06175 R9 2.09023 -0.00001 0.00000 0.00014 0.00014 2.09037 R10 2.06178 0.00003 0.00000 0.00005 0.00005 2.06183 R11 2.06171 0.00004 0.00000 0.00005 0.00005 2.06176 R12 2.06175 0.00003 0.00000 0.00004 0.00004 2.06179 R13 2.09002 -0.00001 0.00000 0.00019 0.00019 2.09021 A1 2.08227 0.00001 0.00000 0.00059 0.00058 2.08285 A2 2.08071 0.00001 0.00000 0.00058 0.00057 2.08128 A3 1.65861 -0.00007 0.00000 -0.00315 -0.00315 1.65547 A4 2.08039 0.00002 0.00000 0.00097 0.00096 2.08135 A5 1.66152 -0.00004 0.00000 -0.00185 -0.00185 1.65967 A6 1.65570 -0.00002 0.00000 -0.00214 -0.00214 1.65356 A7 1.95686 0.00003 0.00000 0.00018 0.00018 1.95704 A8 1.95852 0.00003 0.00000 0.00015 0.00015 1.95867 A9 1.86194 -0.00007 0.00000 -0.00004 -0.00004 1.86190 A10 1.92663 -0.00001 0.00000 0.00032 0.00032 1.92695 A11 1.87679 0.00000 0.00000 -0.00031 -0.00031 1.87648 A12 1.87834 0.00000 0.00000 -0.00037 -0.00037 1.87797 A13 1.95728 0.00004 0.00000 0.00037 0.00037 1.95764 A14 1.86150 -0.00007 0.00000 -0.00014 -0.00014 1.86137 A15 1.95854 0.00002 0.00000 -0.00004 -0.00004 1.95849 A16 1.87706 0.00001 0.00000 -0.00014 -0.00014 1.87692 A17 1.92672 -0.00001 0.00000 0.00037 0.00037 1.92708 A18 1.87793 0.00001 0.00000 -0.00047 -0.00047 1.87746 A19 1.95751 0.00007 0.00000 0.00056 0.00056 1.95807 A20 1.95828 0.00002 0.00000 0.00003 0.00003 1.95831 A21 1.86176 -0.00008 0.00000 -0.00028 -0.00028 1.86149 A22 1.92644 -0.00001 0.00000 0.00045 0.00045 1.92689 A23 1.87702 -0.00000 0.00000 -0.00032 -0.00032 1.87671 A24 1.87805 0.00001 0.00000 -0.00055 -0.00055 1.87750 D1 -2.80243 0.00006 0.00000 0.00377 0.00377 -2.79866 D2 -0.62245 0.00010 0.00000 0.00447 0.00447 -0.61799 D3 1.43054 0.00008 0.00000 0.00408 0.00408 1.43462 D4 0.64080 -0.00009 0.00000 -0.00430 -0.00430 0.63650 D5 2.82078 -0.00005 0.00000 -0.00361 -0.00361 2.81717 D6 -1.40941 -0.00007 0.00000 -0.00400 -0.00400 -1.41341 D7 -1.07731 -0.00002 0.00000 -0.00010 -0.00010 -1.07741 D8 1.10267 0.00002 0.00000 0.00059 0.00059 1.10326 D9 -3.12751 -0.00000 0.00000 0.00020 0.00020 -3.12731 D10 2.80550 -0.00006 0.00000 -0.00092 -0.00092 2.80458 D11 -1.42718 -0.00008 0.00000 -0.00097 -0.00097 -1.42815 D12 0.62507 -0.00009 0.00000 -0.00166 -0.00166 0.62341 D13 -0.63767 0.00008 0.00000 0.00709 0.00709 -0.63058 D14 1.41283 0.00007 0.00000 0.00703 0.00703 1.41987 D15 -2.81811 0.00005 0.00000 0.00635 0.00635 -2.81176 D16 1.08206 0.00004 0.00000 0.00371 0.00371 1.08577 D17 3.13256 0.00002 0.00000 0.00365 0.00365 3.13622 D18 -1.09838 0.00001 0.00000 0.00297 0.00297 -1.09541 D19 -2.80517 0.00005 0.00000 0.00056 0.00056 -2.80461 D20 -0.62513 0.00010 0.00000 0.00163 0.00163 -0.62350 D21 1.42728 0.00007 0.00000 0.00080 0.00080 1.42809 D22 0.63774 -0.00010 0.00000 -0.00744 -0.00744 0.63029 D23 2.81778 -0.00005 0.00000 -0.00637 -0.00637 2.81140 D24 -1.41300 -0.00008 0.00000 -0.00720 -0.00720 -1.42020 D25 -1.08537 -0.00004 0.00000 -0.00423 -0.00423 -1.08960 D26 1.09467 0.00001 0.00000 -0.00316 -0.00316 1.09151 D27 -3.13611 -0.00002 0.00000 -0.00398 -0.00398 -3.14009 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007269 0.001800 NO RMS Displacement 0.002440 0.001200 NO Predicted change in Energy=-3.339985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179530 -0.318516 0.109396 2 6 0 -0.031644 -0.054863 1.559859 3 1 0 1.014965 -0.010311 1.864896 4 1 0 -0.557274 0.849276 1.870618 5 1 0 -0.495872 -0.909450 2.086820 6 6 0 -1.457655 0.013902 -0.562271 7 1 0 -1.344468 0.097674 -1.644179 8 1 0 -2.148230 -0.827050 -0.363456 9 1 0 -1.914065 0.917934 -0.156249 10 6 0 0.774467 -1.232565 -0.561215 11 1 0 0.787306 -1.093229 -1.643244 12 1 0 1.783246 -1.146334 -0.154616 13 1 0 0.420960 -2.261543 -0.362030 14 17 0 1.261633 2.239366 -0.767181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481629 0.000000 3 H 2.145597 1.091066 0.000000 4 H 2.146703 1.091020 1.791887 0.000000 5 H 2.087937 1.106126 1.772098 1.773028 0.000000 6 C 1.481635 2.557669 3.464906 2.725342 2.965685 7 H 2.146001 3.465924 4.229916 3.679454 3.956611 8 H 2.087576 2.962321 3.954544 3.214389 2.956506 9 H 2.146622 2.726695 3.677755 2.440038 3.222105 10 C 1.481660 2.556512 2.727225 3.467191 2.954701 11 H 2.146322 3.465364 3.678530 4.234200 3.948885 12 H 2.146503 2.724805 2.441154 3.682672 3.205391 13 H 2.087627 2.961072 3.221814 3.952070 2.943740 14 Cl 3.064000 3.514422 3.471270 3.492672 4.598824 6 7 8 9 10 6 C 0.000000 7 H 1.091033 0.000000 8 H 1.106174 1.772399 0.000000 9 H 1.091072 1.791983 1.772777 0.000000 10 C 2.556570 2.726213 2.957314 3.466533 0.000000 11 H 2.726552 2.441866 3.213421 3.681485 1.091039 12 H 3.466377 3.680890 3.949944 4.234538 1.091052 13 H 2.957523 3.213495 2.942534 3.950160 1.106091 14 Cl 3.519830 3.485360 4.603593 3.493490 3.511988 11 12 13 14 11 H 0.000000 12 H 1.791851 0.000000 13 H 1.772195 1.772720 0.000000 14 Cl 3.478313 3.479982 4.596636 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4134796 1.8002156 1.7997738 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 211.2912601291 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.179530 -0.318516 0.109396 2 C 2 1.9255 1.100 -0.031644 -0.054863 1.559859 3 H 3 1.4430 1.100 1.014965 -0.010311 1.864896 4 H 4 1.4430 1.100 -0.557274 0.849276 1.870618 5 H 5 1.4430 1.100 -0.495872 -0.909450 2.086820 6 C 6 1.9255 1.100 -1.457655 0.013902 -0.562271 7 H 7 1.4430 1.100 -1.344468 0.097674 -1.644179 8 H 8 1.4430 1.100 -2.148230 -0.827050 -0.363456 9 H 9 1.4430 1.100 -1.914065 0.917934 -0.156249 10 C 10 1.9255 1.100 0.774467 -1.232565 -0.561215 11 H 11 1.4430 1.100 0.787306 -1.093229 -1.643244 12 H 12 1.4430 1.100 1.783246 -1.146334 -0.154616 13 H 13 1.4430 1.100 0.420960 -2.261543 -0.362030 14 Cl 14 1.9735 1.100 1.261633 2.239366 -0.767181 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.15D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001057 -0.002064 0.001417 Rot= 1.000000 -0.000298 0.000176 0.000031 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4465200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 514. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 708 497. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 514. Iteration 1 A^-1*A deviation from orthogonality is 5.76D-15 for 724 673. Error on total polarization charges = 0.00649 SCF Done: E(RB3LYP) = -618.002757410 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010273249 0.018214967 -0.006271498 2 6 0.000006019 -0.000006822 0.000009276 3 1 0.000000129 -0.000005554 -0.000001403 4 1 0.000000588 -0.000012909 0.000006442 5 1 0.000006288 -0.000012525 -0.000003119 6 6 -0.000005640 -0.000007657 -0.000002230 7 1 -0.000004385 0.000006524 0.000005118 8 1 -0.000000232 0.000000461 0.000002680 9 1 -0.000004244 -0.000003749 0.000010757 10 6 -0.000015435 0.000001152 -0.000015752 11 1 0.000000860 0.000007044 -0.000005591 12 1 0.000004896 0.000010522 -0.000005183 13 1 0.000015034 0.000003045 -0.000002487 14 17 -0.010277126 -0.018194497 0.006272990 ------------------------------------------------------------------- Cartesian Forces: Max 0.018214967 RMS 0.004762622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021817597 RMS 0.002727208 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 43 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.42D-06 DEPred=-3.34D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6912D-02 Trust test= 1.02D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00413 0.00417 0.01942 0.04734 Eigenvalues --- 0.05257 0.05266 0.06040 0.06043 0.06053 Eigenvalues --- 0.08353 0.08421 0.15693 0.15968 0.15990 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17306 0.23989 0.23990 0.29654 0.29769 Eigenvalues --- 0.29887 0.34018 0.34020 0.34227 0.34370 Eigenvalues --- 0.34370 0.34370 0.34371 0.34381 0.36184 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.34574417D-08 EMin= 3.65078746D-03 Quartic linear search produced a step of 0.02364. Iteration 1 RMS(Cart)= 0.00048542 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79987 0.00001 -0.00002 0.00002 0.00001 2.79988 R2 2.79988 0.00000 -0.00002 0.00001 -0.00000 2.79988 R3 2.79993 0.00000 -0.00002 -0.00000 -0.00002 2.79991 R4 5.79012 -0.02182 0.00000 0.00000 -0.00000 5.79012 R5 2.06182 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R6 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R7 2.09028 -0.00000 0.00000 -0.00001 -0.00000 2.09027 R8 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R9 2.09037 -0.00000 0.00000 -0.00001 -0.00000 2.09036 R10 2.06183 0.00000 0.00000 0.00000 0.00001 2.06183 R11 2.06176 -0.00000 0.00000 -0.00001 -0.00000 2.06176 R12 2.06179 0.00000 0.00000 0.00001 0.00001 2.06180 R13 2.09021 0.00000 0.00000 0.00000 0.00001 2.09022 A1 2.08285 0.00000 0.00001 -0.00001 0.00001 2.08286 A2 2.08128 -0.00001 0.00001 -0.00006 -0.00004 2.08123 A3 1.65547 -0.00002 -0.00007 -0.00022 -0.00029 1.65517 A4 2.08135 0.00001 0.00002 0.00005 0.00007 2.08142 A5 1.65967 0.00000 -0.00004 0.00003 -0.00002 1.65966 A6 1.65356 0.00002 -0.00005 0.00023 0.00018 1.65375 A7 1.95704 -0.00000 0.00000 -0.00002 -0.00001 1.95703 A8 1.95867 -0.00000 0.00000 -0.00001 -0.00001 1.95867 A9 1.86190 0.00000 -0.00000 0.00003 0.00002 1.86192 A10 1.92695 -0.00000 0.00001 -0.00002 -0.00001 1.92694 A11 1.87648 -0.00000 -0.00001 0.00001 0.00000 1.87648 A12 1.87797 0.00000 -0.00001 0.00001 0.00001 1.87797 A13 1.95764 0.00000 0.00001 0.00002 0.00003 1.95767 A14 1.86137 0.00000 -0.00000 0.00002 0.00002 1.86138 A15 1.95849 -0.00000 -0.00000 -0.00003 -0.00003 1.95846 A16 1.87692 0.00000 -0.00000 0.00003 0.00002 1.87695 A17 1.92708 0.00000 0.00001 -0.00001 0.00000 1.92708 A18 1.87746 -0.00000 -0.00001 -0.00003 -0.00004 1.87742 A19 1.95807 0.00001 0.00001 0.00010 0.00011 1.95818 A20 1.95831 -0.00001 0.00000 -0.00006 -0.00005 1.95826 A21 1.86149 -0.00000 -0.00001 -0.00002 -0.00003 1.86146 A22 1.92689 -0.00000 0.00001 0.00002 0.00003 1.92692 A23 1.87671 -0.00000 -0.00001 0.00003 0.00002 1.87673 A24 1.87750 -0.00000 -0.00001 -0.00008 -0.00009 1.87741 D1 -2.79866 0.00000 0.00009 -0.00003 0.00006 -2.79860 D2 -0.61799 0.00000 0.00011 -0.00007 0.00003 -0.61796 D3 1.43462 0.00000 0.00010 -0.00005 0.00005 1.43467 D4 0.63650 0.00000 -0.00010 0.00001 -0.00009 0.63641 D5 2.81717 0.00000 -0.00009 -0.00003 -0.00012 2.81705 D6 -1.41341 0.00000 -0.00009 -0.00000 -0.00010 -1.41351 D7 -1.07741 -0.00001 -0.00000 -0.00012 -0.00012 -1.07753 D8 1.10326 -0.00001 0.00001 -0.00017 -0.00016 1.10311 D9 -3.12731 -0.00001 0.00000 -0.00014 -0.00014 -3.12745 D10 2.80458 -0.00001 -0.00002 0.00030 0.00028 2.80486 D11 -1.42815 -0.00000 -0.00002 0.00036 0.00034 -1.42781 D12 0.62341 -0.00000 -0.00004 0.00032 0.00028 0.62369 D13 -0.63058 -0.00001 0.00017 0.00024 0.00041 -0.63018 D14 1.41987 -0.00001 0.00017 0.00030 0.00047 1.42033 D15 -2.81176 -0.00001 0.00015 0.00026 0.00041 -2.81135 D16 1.08577 0.00001 0.00009 0.00054 0.00063 1.08639 D17 3.13622 0.00002 0.00009 0.00060 0.00068 3.13690 D18 -1.09541 0.00002 0.00007 0.00056 0.00063 -1.09478 D19 -2.80461 0.00000 0.00001 -0.00096 -0.00095 -2.80555 D20 -0.62350 0.00000 0.00004 -0.00090 -0.00086 -0.62436 D21 1.42809 -0.00000 0.00002 -0.00104 -0.00102 1.42707 D22 0.63029 0.00000 -0.00018 -0.00091 -0.00108 0.62921 D23 2.81140 0.00000 -0.00015 -0.00085 -0.00100 2.81040 D24 -1.42020 -0.00000 -0.00017 -0.00099 -0.00116 -1.42136 D25 -1.08960 -0.00001 -0.00010 -0.00108 -0.00118 -1.09078 D26 1.09151 -0.00001 -0.00007 -0.00103 -0.00110 1.09041 D27 -3.14009 -0.00002 -0.00009 -0.00116 -0.00126 -3.14135 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001602 0.001800 YES RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-3.855202D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4816 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4816 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4817 -DE/DX = 0.0 ! ! R4 R(1,14) 3.064 -DE/DX = -0.0218 ! ! R5 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1061 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1062 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0911 -DE/DX = 0.0 ! ! R11 R(10,11) 1.091 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0911 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1061 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3387 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.2485 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.8513 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.2526 -DE/DX = 0.0 ! ! A5 A(6,1,14) 95.0921 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.7423 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1299 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.2236 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.679 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.4063 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.5143 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5997 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.1647 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.6485 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.2133 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5398 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.4137 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5703 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.1889 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.203 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.6553 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.4027 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.5273 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.5727 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -160.3513 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -35.4082 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 82.1978 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 36.4688 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 161.4119 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -80.9822 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.7309 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.2122 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.1819 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 160.6909 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -81.827 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 35.7188 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -36.1298 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 81.3523 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -161.1019 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.2099 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.692 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.7622 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -160.6923 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.724 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.8233 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 36.1132 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 161.0814 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -81.3713 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.4294 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.5389 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180511 -0.320265 0.109875 2 6 0 -0.032611 -0.056639 1.560344 3 1 0 1.014004 -0.012159 1.865371 4 1 0 -0.558159 0.847546 1.871103 5 1 0 -0.496897 -0.911185 2.087317 6 6 0 -1.458580 0.012311 -0.561816 7 1 0 -1.345450 0.095805 -1.643750 8 1 0 -2.149386 -0.828384 -0.362732 9 1 0 -1.914721 0.916561 -0.155966 10 6 0 0.773522 -1.234281 -0.560708 11 1 0 0.785774 -1.095693 -1.642837 12 1 0 1.782459 -1.147356 -0.154633 13 1 0 0.420619 -2.263294 -0.360611 14 17 0 1.273779 2.261325 -0.773811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481633 0.000000 3 H 2.145591 1.091064 0.000000 4 H 2.146701 1.091019 1.791877 0.000000 5 H 2.087957 1.106124 1.772097 1.773030 0.000000 6 C 1.481633 2.557676 3.464896 2.725338 2.965735 7 H 2.146019 3.465979 4.229966 3.679556 3.956632 8 H 2.087585 2.962187 3.954453 3.214150 2.956403 9 H 2.146600 2.726752 3.677737 2.440088 3.222297 10 C 1.481650 2.556473 2.727137 3.467144 2.954724 11 H 2.146391 3.465510 3.678812 4.234396 3.948841 12 H 2.146461 2.724938 2.441232 3.682626 3.205867 13 H 2.087601 2.960543 3.220980 3.951694 2.943194 14 Cl 3.092000 3.539476 3.493064 3.514305 4.624518 6 7 8 9 10 6 C 0.000000 7 H 1.091032 0.000000 8 H 1.106171 1.772412 0.000000 9 H 1.091076 1.791985 1.772752 0.000000 10 C 2.556614 2.726198 2.957590 3.466495 0.000000 11 H 2.726427 2.441676 3.213299 3.681389 1.091037 12 H 3.466260 3.680589 3.950247 4.234252 1.091057 13 H 2.958083 3.214156 2.943451 3.950591 1.106095 14 Cl 3.545249 3.508081 4.629616 3.515203 3.537645 11 12 13 14 11 H 0.000000 12 H 1.791871 0.000000 13 H 1.772212 1.772668 0.000000 14 Cl 3.501846 3.501605 4.622855 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4134559 1.7757601 1.7753299 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 210.6705953678 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.180511 -0.320265 0.109875 2 C 2 1.9255 1.100 -0.032611 -0.056639 1.560344 3 H 3 1.4430 1.100 1.014004 -0.012159 1.865371 4 H 4 1.4430 1.100 -0.558159 0.847546 1.871103 5 H 5 1.4430 1.100 -0.496897 -0.911185 2.087317 6 C 6 1.9255 1.100 -1.458580 0.012311 -0.561816 7 H 7 1.4430 1.100 -1.345450 0.095805 -1.643750 8 H 8 1.4430 1.100 -2.149386 -0.828384 -0.362732 9 H 9 1.4430 1.100 -1.914721 0.916561 -0.155966 10 C 10 1.9255 1.100 0.773522 -1.234281 -0.560708 11 H 11 1.4430 1.100 0.785774 -1.095693 -1.642837 12 H 12 1.4430 1.100 1.782459 -1.147356 -0.154633 13 H 13 1.4430 1.100 0.420619 -2.263294 -0.360611 14 Cl 14 1.9735 1.100 1.273779 2.261325 -0.773811 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.16D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006628 0.011915 -0.003850 Rot= 1.000000 -0.000088 0.000042 -0.000017 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4509228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1218. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 706 560. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1218. Iteration 1 A^-1*A deviation from orthogonality is 8.67D-15 for 708 675. Error on total polarization charges = 0.00646 SCF Done: E(RB3LYP) = -618.001611643 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009650358 0.017110689 -0.005889559 2 6 0.000155170 0.000253273 -0.000252253 3 1 0.000028296 -0.000027099 0.000030795 4 1 -0.000037656 -0.000009972 0.000038384 5 1 0.000003503 -0.000021425 -0.000039056 6 6 0.000284561 0.000243007 -0.000015578 7 1 -0.000016844 -0.000005462 -0.000029519 8 1 0.000030715 -0.000013238 0.000018448 9 1 -0.000026195 0.000009204 0.000024915 10 6 0.000043794 0.000396931 -0.000039530 11 1 -0.000009789 -0.000021558 -0.000051399 12 1 0.000027921 -0.000014792 0.000008965 13 1 -0.000009174 0.000026252 0.000012932 14 17 -0.010124660 -0.017925810 0.006182457 ------------------------------------------------------------------- Cartesian Forces: Max 0.017925810 RMS 0.004585505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021495667 RMS 0.002687596 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 44 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00365 0.00413 0.00417 0.01942 0.04734 Eigenvalues --- 0.05257 0.05266 0.06040 0.06043 0.06053 Eigenvalues --- 0.08352 0.08422 0.15693 0.15968 0.15990 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.17306 0.23989 0.23991 0.29654 0.29769 Eigenvalues --- 0.29887 0.34018 0.34020 0.34227 0.34370 Eigenvalues --- 0.34370 0.34370 0.34371 0.34381 0.36184 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.06586351D-06 EMin= 3.65078471D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00255932 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79988 -0.00017 0.00000 -0.00060 -0.00060 2.79927 R2 2.79988 -0.00018 0.00000 -0.00073 -0.00073 2.79915 R3 2.79991 -0.00018 0.00000 -0.00075 -0.00075 2.79916 R4 5.84303 -0.02150 0.00000 0.00000 0.00000 5.84303 R5 2.06181 0.00003 0.00000 0.00004 0.00004 2.06185 R6 2.06173 0.00003 0.00000 0.00003 0.00003 2.06176 R7 2.09027 -0.00001 0.00000 0.00010 0.00010 2.09037 R8 2.06175 0.00003 0.00000 0.00002 0.00002 2.06178 R9 2.09036 -0.00001 0.00000 0.00012 0.00012 2.09048 R10 2.06183 0.00003 0.00000 0.00005 0.00005 2.06189 R11 2.06176 0.00004 0.00000 0.00004 0.00004 2.06180 R12 2.06180 0.00003 0.00000 0.00005 0.00005 2.06185 R13 2.09022 -0.00001 0.00000 0.00017 0.00017 2.09039 A1 2.08286 0.00001 0.00000 0.00056 0.00055 2.08341 A2 2.08123 0.00001 0.00000 0.00051 0.00050 2.08173 A3 1.65517 -0.00006 0.00000 -0.00319 -0.00319 1.65198 A4 2.08142 0.00001 0.00000 0.00093 0.00092 2.08234 A5 1.65966 -0.00004 0.00000 -0.00183 -0.00183 1.65782 A6 1.65375 -0.00002 0.00000 -0.00179 -0.00179 1.65196 A7 1.95703 0.00003 0.00000 0.00018 0.00018 1.95720 A8 1.95867 0.00003 0.00000 0.00014 0.00014 1.95880 A9 1.86192 -0.00006 0.00000 -0.00004 -0.00004 1.86188 A10 1.92694 -0.00001 0.00000 0.00031 0.00031 1.92725 A11 1.87648 0.00000 0.00000 -0.00029 -0.00029 1.87619 A12 1.87797 0.00000 0.00000 -0.00035 -0.00035 1.87762 A13 1.95767 0.00003 0.00000 0.00032 0.00032 1.95799 A14 1.86138 -0.00006 0.00000 -0.00009 -0.00009 1.86130 A15 1.95846 0.00002 0.00000 -0.00006 -0.00006 1.95840 A16 1.87695 0.00001 0.00000 -0.00012 -0.00012 1.87683 A17 1.92708 -0.00000 0.00000 0.00035 0.00035 1.92743 A18 1.87742 0.00001 0.00000 -0.00047 -0.00047 1.87695 A19 1.95818 0.00005 0.00000 0.00053 0.00053 1.95871 A20 1.95826 0.00002 0.00000 -0.00001 -0.00001 1.95825 A21 1.86146 -0.00007 0.00000 -0.00023 -0.00023 1.86123 A22 1.92692 -0.00001 0.00000 0.00048 0.00048 1.92739 A23 1.87673 0.00000 0.00000 -0.00023 -0.00023 1.87649 A24 1.87741 0.00000 0.00000 -0.00063 -0.00063 1.87678 D1 -2.79860 0.00006 0.00000 0.00398 0.00398 -2.79461 D2 -0.61796 0.00010 0.00000 0.00464 0.00464 -0.61332 D3 1.43467 0.00007 0.00000 0.00426 0.00426 1.43893 D4 0.63641 -0.00008 0.00000 -0.00374 -0.00374 0.63268 D5 2.81705 -0.00004 0.00000 -0.00308 -0.00308 2.81397 D6 -1.41351 -0.00007 0.00000 -0.00346 -0.00346 -1.41696 D7 -1.07753 -0.00002 0.00000 0.00010 0.00010 -1.07744 D8 1.10311 0.00001 0.00000 0.00075 0.00075 1.10386 D9 -3.12745 -0.00001 0.00000 0.00038 0.00038 -3.12707 D10 2.80486 -0.00006 0.00000 -0.00098 -0.00098 2.80388 D11 -1.42781 -0.00007 0.00000 -0.00100 -0.00100 -1.42881 D12 0.62369 -0.00009 0.00000 -0.00165 -0.00165 0.62204 D13 -0.63018 0.00008 0.00000 0.00667 0.00667 -0.62351 D14 1.42033 0.00006 0.00000 0.00665 0.00665 1.42698 D15 -2.81135 0.00005 0.00000 0.00600 0.00600 -2.80535 D16 1.08639 0.00003 0.00000 0.00369 0.00369 1.09009 D17 3.13690 0.00002 0.00000 0.00368 0.00368 3.14058 D18 -1.09478 0.00001 0.00000 0.00303 0.00303 -1.09175 D19 -2.80555 0.00005 0.00000 -0.00030 -0.00030 -2.80585 D20 -0.62436 0.00009 0.00000 0.00074 0.00074 -0.62362 D21 1.42707 0.00006 0.00000 -0.00016 -0.00016 1.42690 D22 0.62921 -0.00009 0.00000 -0.00795 -0.00795 0.62126 D23 2.81040 -0.00005 0.00000 -0.00691 -0.00691 2.80350 D24 -1.42136 -0.00008 0.00000 -0.00781 -0.00781 -1.42917 D25 -1.09078 -0.00004 0.00000 -0.00495 -0.00495 -1.09573 D26 1.09041 0.00001 0.00000 -0.00390 -0.00390 1.08651 D27 -3.14135 -0.00002 0.00000 -0.00481 -0.00481 3.13703 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007682 0.001800 NO RMS Displacement 0.002560 0.001200 NO Predicted change in Energy=-3.032869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182120 -0.323097 0.110349 2 6 0 -0.032824 -0.057036 1.559903 3 1 0 1.014055 -0.011948 1.864000 4 1 0 -0.558616 0.847287 1.869904 5 1 0 -0.496315 -0.910902 2.088787 6 6 0 -1.458459 0.012617 -0.562216 7 1 0 -1.344919 0.094237 -1.644264 8 1 0 -2.152083 -0.825609 -0.362168 9 1 0 -1.912096 0.918613 -0.157383 10 6 0 0.773573 -1.234126 -0.561061 11 1 0 0.783293 -1.097243 -1.643455 12 1 0 1.782887 -1.143668 -0.156625 13 1 0 0.424662 -2.264191 -0.358878 14 17 0 1.272804 2.259362 -0.769746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481312 0.000000 3 H 2.145446 1.091083 0.000000 4 H 2.146528 1.091036 1.792097 0.000000 5 H 2.087690 1.106177 1.771966 1.772857 0.000000 6 C 1.481246 2.557475 3.464167 2.724262 2.967562 7 H 2.145911 3.465713 4.228942 3.678958 3.958042 8 H 2.087234 2.962486 3.955035 3.212455 2.959058 9 H 2.146239 2.726284 3.676179 2.438624 3.224412 10 C 1.481254 2.556229 2.726256 3.466497 2.956144 11 H 2.146427 3.465484 3.678771 4.233864 3.949905 12 H 2.146127 2.724710 2.440249 3.681488 3.207930 13 H 2.087151 2.960160 3.218876 3.951658 2.944597 14 Cl 3.092000 3.535199 3.487466 3.509387 4.620775 6 7 8 9 10 6 C 0.000000 7 H 1.091045 0.000000 8 H 1.106235 1.772399 0.000000 9 H 1.091103 1.792233 1.772524 0.000000 10 C 2.556626 2.725048 2.960728 3.465553 0.000000 11 H 2.725127 2.439039 3.214330 3.679295 1.091057 12 H 3.465230 3.678131 3.953151 4.231537 1.091085 13 H 2.961645 3.216491 2.951126 3.953641 1.106187 14 Cl 3.542701 3.507851 4.627420 3.509442 3.535144 11 12 13 14 11 H 0.000000 12 H 1.792207 0.000000 13 H 1.772151 1.772358 0.000000 14 Cl 3.502826 3.495242 4.620680 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4136585 1.7782126 1.7778032 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 210.7410080045 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.182120 -0.323097 0.110349 2 C 2 1.9255 1.100 -0.032824 -0.057036 1.559903 3 H 3 1.4430 1.100 1.014055 -0.011948 1.864000 4 H 4 1.4430 1.100 -0.558616 0.847287 1.869904 5 H 5 1.4430 1.100 -0.496315 -0.910902 2.088787 6 C 6 1.9255 1.100 -1.458459 0.012617 -0.562216 7 H 7 1.4430 1.100 -1.344919 0.094237 -1.644264 8 H 8 1.4430 1.100 -2.152083 -0.825609 -0.362168 9 H 9 1.4430 1.100 -1.912096 0.918613 -0.157383 10 C 10 1.9255 1.100 0.773573 -1.234126 -0.561061 11 H 11 1.4430 1.100 0.783293 -1.097243 -1.643455 12 H 12 1.4430 1.100 1.782887 -1.143668 -0.156625 13 H 13 1.4430 1.100 0.424662 -2.264191 -0.358878 14 Cl 14 1.9735 1.100 1.272804 2.259362 -0.769746 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.16D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001056 -0.001909 0.001487 Rot= 1.000000 -0.000342 0.000195 0.000017 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4501875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1207. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 1222 1167. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1207. Iteration 1 A^-1*A deviation from orthogonality is 5.28D-15 for 766 674. Error on total polarization charges = 0.00643 SCF Done: E(RB3LYP) = -618.001614734 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010075421 0.017866461 -0.006106401 2 6 -0.000000097 -0.000006106 0.000008814 3 1 0.000000892 -0.000009082 -0.000001343 4 1 0.000000574 -0.000017595 0.000009185 5 1 0.000009003 -0.000018603 -0.000004472 6 6 -0.000004240 0.000003098 0.000001354 7 1 -0.000003803 0.000008942 0.000005364 8 1 0.000000162 -0.000002344 -0.000002056 9 1 -0.000003861 -0.000004130 0.000011440 10 6 -0.000017805 -0.000012402 -0.000017154 11 1 0.000001643 0.000014366 -0.000006636 12 1 0.000005317 0.000011370 -0.000007255 13 1 0.000016525 0.000006882 -0.000007854 14 17 -0.010079730 -0.017840857 0.006117014 ------------------------------------------------------------------- Cartesian Forces: Max 0.017866461 RMS 0.004668360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021384882 RMS 0.002673117 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 44 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.09D-06 DEPred=-3.03D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8035D-02 Trust test= 1.02D+00 RLast= 2.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00349 0.00411 0.00417 0.01982 0.04735 Eigenvalues --- 0.05253 0.05263 0.06041 0.06044 0.06058 Eigenvalues --- 0.08344 0.08424 0.15693 0.15965 0.15989 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.17344 0.24037 0.24039 0.29701 0.29769 Eigenvalues --- 0.29970 0.34018 0.34020 0.34235 0.34369 Eigenvalues --- 0.34370 0.34370 0.34371 0.34385 0.36182 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.74016285D-08 EMin= 3.49420462D-03 Quartic linear search produced a step of 0.02040. Iteration 1 RMS(Cart)= 0.00039186 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79927 0.00001 -0.00001 0.00002 0.00001 2.79928 R2 2.79915 0.00000 -0.00001 0.00001 -0.00000 2.79915 R3 2.79916 0.00001 -0.00002 0.00002 0.00000 2.79917 R4 5.84303 -0.02138 0.00000 0.00000 0.00000 5.84303 R5 2.06185 -0.00000 0.00000 -0.00000 -0.00000 2.06185 R6 2.06176 -0.00000 0.00000 -0.00001 -0.00001 2.06175 R7 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 R8 2.06178 -0.00000 0.00000 -0.00000 -0.00000 2.06178 R9 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 R10 2.06189 -0.00000 0.00000 0.00000 0.00000 2.06189 R11 2.06180 -0.00000 0.00000 -0.00000 -0.00000 2.06180 R12 2.06185 0.00000 0.00000 0.00001 0.00001 2.06186 R13 2.09039 -0.00000 0.00000 -0.00001 -0.00000 2.09039 A1 2.08341 0.00001 0.00001 0.00001 0.00002 2.08343 A2 2.08173 -0.00001 0.00001 -0.00005 -0.00004 2.08170 A3 1.65198 -0.00001 -0.00007 -0.00015 -0.00022 1.65177 A4 2.08234 0.00000 0.00002 0.00003 0.00005 2.08239 A5 1.65782 -0.00000 -0.00004 -0.00004 -0.00008 1.65775 A6 1.65196 0.00002 -0.00004 0.00022 0.00018 1.65214 A7 1.95720 -0.00000 0.00000 -0.00003 -0.00002 1.95718 A8 1.95880 0.00000 0.00000 0.00002 0.00002 1.95882 A9 1.86188 0.00000 -0.00000 0.00001 0.00001 1.86190 A10 1.92725 -0.00000 0.00001 -0.00001 -0.00001 1.92724 A11 1.87619 -0.00000 -0.00001 -0.00001 -0.00002 1.87617 A12 1.87762 0.00000 -0.00001 0.00003 0.00002 1.87764 A13 1.95799 -0.00000 0.00001 -0.00000 0.00001 1.95800 A14 1.86130 0.00000 -0.00000 0.00002 0.00002 1.86132 A15 1.95840 -0.00000 -0.00000 -0.00001 -0.00001 1.95839 A16 1.87683 -0.00000 -0.00000 0.00000 -0.00000 1.87683 A17 1.92743 0.00000 0.00001 -0.00001 -0.00000 1.92743 A18 1.87695 -0.00000 -0.00001 -0.00000 -0.00001 1.87694 A19 1.95871 0.00001 0.00001 0.00007 0.00008 1.95879 A20 1.95825 -0.00001 -0.00000 -0.00006 -0.00006 1.95819 A21 1.86123 0.00000 -0.00000 0.00001 0.00000 1.86123 A22 1.92739 0.00000 0.00001 0.00000 0.00001 1.92740 A23 1.87649 0.00000 -0.00000 0.00005 0.00004 1.87654 A24 1.87678 -0.00000 -0.00001 -0.00007 -0.00008 1.87670 D1 -2.79461 0.00000 0.00008 0.00021 0.00029 -2.79432 D2 -0.61332 0.00000 0.00009 0.00019 0.00028 -0.61304 D3 1.43893 0.00001 0.00009 0.00023 0.00032 1.43925 D4 0.63268 0.00001 -0.00008 0.00024 0.00016 0.63284 D5 2.81397 0.00000 -0.00006 0.00021 0.00015 2.81412 D6 -1.41696 0.00001 -0.00007 0.00026 0.00019 -1.41677 D7 -1.07744 -0.00001 0.00000 0.00008 0.00008 -1.07736 D8 1.10386 -0.00001 0.00002 0.00005 0.00007 1.10393 D9 -3.12707 -0.00001 0.00001 0.00010 0.00011 -3.12697 D10 2.80388 -0.00000 -0.00002 0.00010 0.00008 2.80396 D11 -1.42881 -0.00000 -0.00002 0.00011 0.00009 -1.42872 D12 0.62204 -0.00000 -0.00003 0.00012 0.00009 0.62213 D13 -0.62351 -0.00001 0.00014 0.00006 0.00020 -0.62331 D14 1.42698 -0.00001 0.00014 0.00008 0.00021 1.42719 D15 -2.80535 -0.00001 0.00012 0.00008 0.00021 -2.80514 D16 1.09009 0.00001 0.00008 0.00030 0.00037 1.09046 D17 3.14058 0.00001 0.00007 0.00031 0.00039 3.14096 D18 -1.09175 0.00001 0.00006 0.00032 0.00038 -1.09137 D19 -2.80585 0.00000 -0.00001 -0.00076 -0.00076 -2.80662 D20 -0.62362 0.00000 0.00002 -0.00075 -0.00073 -0.62435 D21 1.42690 -0.00001 -0.00000 -0.00085 -0.00086 1.42605 D22 0.62126 0.00000 -0.00016 -0.00073 -0.00089 0.62037 D23 2.80350 0.00000 -0.00014 -0.00072 -0.00086 2.80264 D24 -1.42917 -0.00001 -0.00016 -0.00083 -0.00099 -1.43015 D25 -1.09573 -0.00001 -0.00010 -0.00081 -0.00091 -1.09664 D26 1.08651 -0.00000 -0.00008 -0.00080 -0.00088 1.08562 D27 3.13703 -0.00001 -0.00010 -0.00091 -0.00101 3.13602 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001397 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-2.493054D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4813 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4812 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4813 -DE/DX = 0.0 ! ! R4 R(1,14) 3.092 -DE/DX = -0.0214 ! ! R5 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1062 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1062 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0911 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0911 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0911 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1062 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3705 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.2746 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.6516 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.3093 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.9864 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.6504 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1394 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.2312 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.6781 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.4232 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.4978 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5797 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.1848 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.6445 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.2081 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5346 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.4335 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5414 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.2258 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1994 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.6403 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.4315 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.5152 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.5315 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -160.1196 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -35.1406 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 82.4449 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 36.2497 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 161.2287 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -81.1859 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.7325 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.2465 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.1681 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 160.6507 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -81.865 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 35.6405 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -35.7243 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 81.7601 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -160.7344 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.4573 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9417 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.5528 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -160.7636 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.7307 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.7555 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 35.5956 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 160.6285 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -81.8853 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.7807 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.2522 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.7384 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183100 -0.324833 0.110860 2 6 0 -0.033781 -0.058780 1.560416 3 1 0 1.013111 -0.013563 1.864446 4 1 0 -0.559662 0.845470 1.870470 5 1 0 -0.497109 -0.912725 2.089312 6 6 0 -1.459367 0.011060 -0.561751 7 1 0 -1.345803 0.092567 -1.643804 8 1 0 -2.153170 -0.827002 -0.361639 9 1 0 -1.912828 0.917182 -0.156998 10 6 0 0.772588 -1.235891 -0.560518 11 1 0 0.781833 -1.099617 -1.642990 12 1 0 1.782035 -1.144874 -0.156521 13 1 0 0.424166 -2.265969 -0.357570 14 17 0 1.284927 2.281269 -0.776567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481315 0.000000 3 H 2.145431 1.091083 0.000000 4 H 2.146541 1.091033 1.792091 0.000000 5 H 2.087700 1.106177 1.771954 1.772866 0.000000 6 C 1.481244 2.557492 3.464128 2.724226 2.967735 7 H 2.145913 3.465737 4.228895 3.678995 3.958162 8 H 2.087248 2.962477 3.955057 3.212280 2.959230 9 H 2.146231 2.726321 3.676090 2.438612 3.224705 10 C 1.481255 2.556205 2.726240 3.466505 2.956039 11 H 2.146480 3.465600 3.679010 4.234074 3.949773 12 H 2.146093 2.724823 2.440372 3.681536 3.208140 13 H 2.087153 2.959742 3.218314 3.951346 2.944020 14 Cl 3.120000 3.560380 3.509286 3.531406 4.646559 6 7 8 9 10 6 C 0.000000 7 H 1.091045 0.000000 8 H 1.106235 1.772399 0.000000 9 H 1.091104 1.792233 1.772518 0.000000 10 C 2.556660 2.725049 2.960879 3.465546 0.000000 11 H 2.725006 2.438880 3.214098 3.679245 1.091056 12 H 3.465123 3.677858 3.953347 4.231322 1.091091 13 H 2.962136 3.217123 2.951831 3.954013 1.106185 14 Cl 3.568073 3.530334 4.653389 3.531322 3.560841 11 12 13 14 11 H 0.000000 12 H 1.792217 0.000000 13 H 1.772176 1.772309 0.000000 14 Cl 3.526215 3.517106 4.646918 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4136218 1.7541622 1.7537528 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 210.1276845115 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.183100 -0.324833 0.110860 2 C 2 1.9255 1.100 -0.033781 -0.058780 1.560416 3 H 3 1.4430 1.100 1.013111 -0.013563 1.864446 4 H 4 1.4430 1.100 -0.559662 0.845470 1.870470 5 H 5 1.4430 1.100 -0.497109 -0.912725 2.089312 6 C 6 1.9255 1.100 -1.459367 0.011060 -0.561751 7 H 7 1.4430 1.100 -1.345803 0.092567 -1.643804 8 H 8 1.4430 1.100 -2.153170 -0.827002 -0.361639 9 H 9 1.4430 1.100 -1.912828 0.917182 -0.156998 10 C 10 1.9255 1.100 0.772588 -1.235891 -0.560518 11 H 11 1.4430 1.100 0.781833 -1.099617 -1.642990 12 H 12 1.4430 1.100 1.782035 -1.144874 -0.156521 13 H 13 1.4430 1.100 0.424166 -2.265969 -0.357570 14 Cl 14 1.9735 1.100 1.284927 2.281269 -0.776567 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.17D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006615 0.011909 -0.003887 Rot= 1.000000 -0.000063 0.000029 -0.000014 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4516587. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 529. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 761 476. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 529. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-14 for 707 674. Error on total polarization charges = 0.00639 SCF Done: E(RB3LYP) = -618.000491508 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009472907 0.016795198 -0.005740336 2 6 0.000144437 0.000248212 -0.000246468 3 1 0.000031880 -0.000025724 0.000028435 4 1 -0.000034804 -0.000008451 0.000035457 5 1 0.000006826 -0.000026159 -0.000037991 6 6 0.000283113 0.000239451 -0.000010670 7 1 -0.000017985 -0.000005771 -0.000029984 8 1 0.000029345 -0.000012603 0.000014058 9 1 -0.000025719 0.000009912 0.000027630 10 6 0.000036251 0.000371072 -0.000036913 11 1 -0.000018806 -0.000005439 -0.000042383 12 1 0.000027597 -0.000016077 0.000007432 13 1 -0.000006580 0.000027877 0.000006455 14 17 -0.009928461 -0.017591499 0.006025275 ------------------------------------------------------------------- Cartesian Forces: Max 0.017591499 RMS 0.004497464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021079320 RMS 0.002635536 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 45 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00349 0.00411 0.00417 0.01982 0.04735 Eigenvalues --- 0.05253 0.05263 0.06041 0.06044 0.06058 Eigenvalues --- 0.08344 0.08425 0.15693 0.15965 0.15989 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.17344 0.24038 0.24040 0.29701 0.29769 Eigenvalues --- 0.29970 0.34018 0.34020 0.34235 0.34369 Eigenvalues --- 0.34370 0.34370 0.34371 0.34385 0.36182 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.70761175D-06 EMin= 3.49420149D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00259331 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79928 -0.00016 0.00000 -0.00058 -0.00058 2.79870 R2 2.79915 -0.00018 0.00000 -0.00071 -0.00071 2.79844 R3 2.79917 -0.00018 0.00000 -0.00074 -0.00074 2.79843 R4 5.89595 -0.02108 0.00000 0.00000 0.00000 5.89595 R5 2.06185 0.00003 0.00000 0.00004 0.00004 2.06189 R6 2.06175 0.00003 0.00000 0.00003 0.00003 2.06178 R7 2.09037 -0.00001 0.00000 0.00010 0.00010 2.09047 R8 2.06178 0.00003 0.00000 0.00003 0.00003 2.06180 R9 2.09048 -0.00001 0.00000 0.00011 0.00011 2.09060 R10 2.06189 0.00002 0.00000 0.00005 0.00005 2.06194 R11 2.06180 0.00003 0.00000 0.00002 0.00002 2.06181 R12 2.06186 0.00003 0.00000 0.00007 0.00007 2.06193 R13 2.09039 -0.00001 0.00000 0.00015 0.00015 2.09053 A1 2.08343 0.00001 0.00000 0.00055 0.00054 2.08397 A2 2.08170 0.00002 0.00000 0.00049 0.00048 2.08218 A3 1.65177 -0.00006 0.00000 -0.00318 -0.00318 1.64858 A4 2.08239 -0.00000 0.00000 0.00086 0.00085 2.08324 A5 1.65775 -0.00004 0.00000 -0.00185 -0.00185 1.65590 A6 1.65214 -0.00003 0.00000 -0.00165 -0.00165 1.65049 A7 1.95718 0.00003 0.00000 0.00013 0.00013 1.95731 A8 1.95882 0.00002 0.00000 0.00013 0.00013 1.95896 A9 1.86190 -0.00006 0.00000 -0.00003 -0.00003 1.86187 A10 1.92724 -0.00001 0.00000 0.00029 0.00029 1.92753 A11 1.87617 0.00000 0.00000 -0.00030 -0.00030 1.87588 A12 1.87764 0.00001 0.00000 -0.00028 -0.00028 1.87736 A13 1.95800 0.00003 0.00000 0.00030 0.00030 1.95830 A14 1.86132 -0.00006 0.00000 -0.00004 -0.00004 1.86127 A15 1.95839 0.00002 0.00000 -0.00006 -0.00006 1.95833 A16 1.87683 0.00001 0.00000 -0.00015 -0.00015 1.87668 A17 1.92743 -0.00000 0.00000 0.00034 0.00034 1.92776 A18 1.87694 0.00001 0.00000 -0.00044 -0.00044 1.87650 A19 1.95879 0.00002 0.00000 0.00038 0.00038 1.95916 A20 1.95819 0.00003 0.00000 -0.00004 -0.00004 1.95815 A21 1.86123 -0.00006 0.00000 -0.00010 -0.00010 1.86113 A22 1.92740 0.00000 0.00000 0.00046 0.00046 1.92787 A23 1.87654 0.00001 0.00000 -0.00013 -0.00013 1.87640 A24 1.87670 -0.00000 0.00000 -0.00064 -0.00064 1.87606 D1 -2.79432 0.00006 0.00000 0.00443 0.00443 -2.78989 D2 -0.61304 0.00009 0.00000 0.00502 0.00502 -0.60802 D3 1.43925 0.00007 0.00000 0.00474 0.00474 1.44399 D4 0.63284 -0.00008 0.00000 -0.00314 -0.00314 0.62970 D5 2.81412 -0.00004 0.00000 -0.00255 -0.00255 2.81157 D6 -1.41677 -0.00006 0.00000 -0.00284 -0.00284 -1.41961 D7 -1.07736 -0.00002 0.00000 0.00053 0.00053 -1.07683 D8 1.10393 0.00002 0.00000 0.00112 0.00112 1.10505 D9 -3.12697 -0.00000 0.00000 0.00083 0.00083 -3.12613 D10 2.80396 -0.00006 0.00000 -0.00116 -0.00116 2.80281 D11 -1.42872 -0.00007 0.00000 -0.00120 -0.00120 -1.42992 D12 0.62213 -0.00009 0.00000 -0.00180 -0.00180 0.62033 D13 -0.62331 0.00008 0.00000 0.00636 0.00636 -0.61695 D14 1.42719 0.00006 0.00000 0.00632 0.00632 1.43351 D15 -2.80514 0.00005 0.00000 0.00572 0.00572 -2.79942 D16 1.09046 0.00003 0.00000 0.00352 0.00352 1.09398 D17 3.14096 0.00001 0.00000 0.00348 0.00348 -3.13875 D18 -1.09137 -0.00000 0.00000 0.00288 0.00288 -1.08849 D19 -2.80662 0.00005 0.00000 -0.00046 -0.00046 -2.80708 D20 -0.62435 0.00009 0.00000 0.00042 0.00042 -0.62393 D21 1.42605 0.00006 0.00000 -0.00045 -0.00045 1.42560 D22 0.62037 -0.00009 0.00000 -0.00798 -0.00798 0.61239 D23 2.80264 -0.00005 0.00000 -0.00710 -0.00710 2.79553 D24 -1.43015 -0.00007 0.00000 -0.00797 -0.00797 -1.43812 D25 -1.09664 -0.00003 0.00000 -0.00502 -0.00502 -1.10167 D26 1.08562 0.00001 0.00000 -0.00414 -0.00414 1.08148 D27 3.13602 -0.00001 0.00000 -0.00501 -0.00501 3.13101 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007777 0.001800 NO RMS Displacement 0.002594 0.001200 NO Predicted change in Energy=-2.853859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184689 -0.327630 0.111330 2 6 0 -0.033994 -0.059156 1.559984 3 1 0 1.013177 -0.012924 1.862974 4 1 0 -0.560418 0.845033 1.869344 5 1 0 -0.496115 -0.912644 2.090786 6 6 0 -1.459203 0.011430 -0.562191 7 1 0 -1.345151 0.091229 -1.644336 8 1 0 -2.155806 -0.824210 -0.361340 9 1 0 -1.910217 0.919217 -0.158362 10 6 0 0.772533 -1.235869 -0.560820 11 1 0 0.779099 -1.101327 -1.643537 12 1 0 1.782397 -1.141220 -0.158611 13 1 0 0.428216 -2.266965 -0.355624 14 17 0 1.284012 2.279331 -0.772451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481008 0.000000 3 H 2.145269 1.091104 0.000000 4 H 2.146374 1.091046 1.792298 0.000000 5 H 2.087456 1.106231 1.771823 1.772738 0.000000 6 C 1.480871 2.557309 3.463334 2.723063 2.969805 7 H 2.145805 3.465460 4.227740 3.678311 3.959767 8 H 2.086938 2.962918 3.955782 3.210543 2.962316 9 H 2.145882 2.725829 3.674360 2.437017 3.227083 10 C 1.480864 2.555963 2.725487 3.465920 2.957187 11 H 2.146405 3.465514 3.678999 4.233551 3.950562 12 H 2.145746 2.724649 2.439581 3.680568 3.209930 13 H 2.086797 2.959327 3.216373 3.951254 2.945080 14 Cl 3.120000 3.556110 3.503320 3.526785 4.642810 6 7 8 9 10 6 C 0.000000 7 H 1.091060 0.000000 8 H 1.106296 1.772362 0.000000 9 H 1.091132 1.792479 1.772301 0.000000 10 C 2.556638 2.723928 2.963852 3.464609 0.000000 11 H 2.723515 2.436110 3.214730 3.677059 1.091064 12 H 3.464022 3.675305 3.956139 4.228569 1.091126 13 H 2.965823 3.219734 2.959517 3.957138 1.106263 14 Cl 3.565503 3.529939 4.651164 3.525637 3.558516 11 12 13 14 11 H 0.000000 12 H 1.792541 0.000000 13 H 1.772160 1.771983 0.000000 14 Cl 3.527404 3.510749 4.644884 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4138539 1.7565514 1.7561245 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 210.1965317191 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.184689 -0.327630 0.111330 2 C 2 1.9255 1.100 -0.033994 -0.059156 1.559984 3 H 3 1.4430 1.100 1.013177 -0.012924 1.862974 4 H 4 1.4430 1.100 -0.560418 0.845033 1.869344 5 H 5 1.4430 1.100 -0.496115 -0.912644 2.090786 6 C 6 1.9255 1.100 -1.459203 0.011430 -0.562191 7 H 7 1.4430 1.100 -1.345151 0.091229 -1.644336 8 H 8 1.4430 1.100 -2.155806 -0.824210 -0.361340 9 H 9 1.4430 1.100 -1.910217 0.919217 -0.158362 10 C 10 1.9255 1.100 0.772533 -1.235869 -0.560820 11 H 11 1.4430 1.100 0.779099 -1.101327 -1.643537 12 H 12 1.4430 1.100 1.782397 -1.141220 -0.158611 13 H 13 1.4430 1.100 0.428216 -2.266965 -0.355624 14 Cl 14 1.9735 1.100 1.284012 2.279331 -0.772451 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.17D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001049 -0.001888 0.001503 Rot= 1.000000 -0.000343 0.000200 0.000026 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4501875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 519. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1221 1111. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 519. Iteration 1 A^-1*A deviation from orthogonality is 7.52D-15 for 706 672. Error on total polarization charges = 0.00635 SCF Done: E(RB3LYP) = -618.000494380 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009875717 0.017529492 -0.005941837 2 6 -0.000007530 -0.000003944 0.000004508 3 1 0.000004239 -0.000010960 -0.000001954 4 1 0.000001683 -0.000018084 0.000010595 5 1 0.000013422 -0.000020654 -0.000005514 6 6 0.000000044 0.000008392 0.000004244 7 1 -0.000004823 0.000009112 0.000005234 8 1 0.000000354 -0.000003044 -0.000002250 9 1 -0.000003877 -0.000004233 0.000013232 10 6 -0.000010806 -0.000014466 -0.000014964 11 1 -0.000000463 0.000019505 -0.000007555 12 1 0.000003909 0.000009435 -0.000009831 13 1 0.000011990 0.000010024 -0.000014950 14 17 -0.009883859 -0.017510577 0.005961043 ------------------------------------------------------------------- Cartesian Forces: Max 0.017529492 RMS 0.004577291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020972464 RMS 0.002621559 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 45 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.87D-06 DEPred=-2.85D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7889D-02 Trust test= 1.01D+00 RLast= 2.26D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.00410 0.00417 0.01991 0.04738 Eigenvalues --- 0.05250 0.05260 0.06042 0.06045 0.06062 Eigenvalues --- 0.08348 0.08433 0.15691 0.15965 0.15989 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.17367 0.24082 0.24088 0.29727 0.29769 Eigenvalues --- 0.30001 0.34018 0.34019 0.34242 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34388 0.36179 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35633930D-08 EMin= 3.45471599D-03 Quartic linear search produced a step of 0.00718. Iteration 1 RMS(Cart)= 0.00021167 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79870 0.00000 -0.00000 0.00000 0.00000 2.79870 R2 2.79844 0.00000 -0.00001 0.00000 -0.00000 2.79844 R3 2.79843 0.00001 -0.00001 0.00002 0.00002 2.79844 R4 5.89595 -0.02097 0.00000 0.00000 -0.00000 5.89595 R5 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 R6 2.06178 -0.00000 0.00000 -0.00001 -0.00001 2.06177 R7 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 R8 2.06180 0.00000 0.00000 0.00000 0.00000 2.06181 R9 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 R10 2.06194 -0.00000 0.00000 -0.00000 -0.00000 2.06194 R11 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R12 2.06193 0.00000 0.00000 0.00001 0.00001 2.06194 R13 2.09053 -0.00001 0.00000 -0.00002 -0.00002 2.09052 A1 2.08397 0.00001 0.00000 0.00002 0.00002 2.08399 A2 2.08218 -0.00000 0.00000 -0.00001 -0.00001 2.08217 A3 1.64858 -0.00000 -0.00002 -0.00003 -0.00006 1.64853 A4 2.08324 -0.00000 0.00001 -0.00001 -0.00000 2.08324 A5 1.65590 -0.00000 -0.00001 -0.00003 -0.00004 1.65585 A6 1.65049 0.00001 -0.00001 0.00007 0.00006 1.65055 A7 1.95731 -0.00000 0.00000 -0.00004 -0.00004 1.95727 A8 1.95896 0.00000 0.00000 0.00004 0.00004 1.95899 A9 1.86187 -0.00000 -0.00000 -0.00001 -0.00001 1.86186 A10 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A11 1.87588 -0.00000 -0.00000 -0.00003 -0.00004 1.87584 A12 1.87736 0.00000 -0.00000 0.00004 0.00004 1.87739 A13 1.95830 -0.00000 0.00000 -0.00001 -0.00000 1.95829 A14 1.86127 0.00000 -0.00000 0.00001 0.00000 1.86128 A15 1.95833 0.00000 -0.00000 0.00001 0.00001 1.95834 A16 1.87668 -0.00000 -0.00000 -0.00002 -0.00002 1.87666 A17 1.92776 0.00000 0.00000 0.00001 0.00001 1.92777 A18 1.87650 -0.00000 -0.00000 0.00001 0.00000 1.87650 A19 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A20 1.95815 -0.00000 -0.00000 -0.00003 -0.00003 1.95812 A21 1.86113 0.00000 -0.00000 0.00004 0.00003 1.86116 A22 1.92787 0.00000 0.00000 -0.00001 -0.00001 1.92786 A23 1.87640 0.00000 -0.00000 0.00004 0.00004 1.87645 A24 1.87606 -0.00000 -0.00000 -0.00002 -0.00003 1.87603 D1 -2.78989 0.00000 0.00003 0.00045 0.00048 -2.78941 D2 -0.60802 0.00000 0.00004 0.00045 0.00048 -0.60753 D3 1.44399 0.00001 0.00003 0.00051 0.00055 1.44454 D4 0.62970 0.00000 -0.00002 0.00045 0.00043 0.63012 D5 2.81157 0.00000 -0.00002 0.00045 0.00043 2.81200 D6 -1.41961 0.00001 -0.00002 0.00052 0.00050 -1.41911 D7 -1.07683 -0.00000 0.00000 0.00039 0.00040 -1.07643 D8 1.10505 -0.00000 0.00001 0.00040 0.00040 1.10545 D9 -3.12613 0.00000 0.00001 0.00046 0.00047 -3.12567 D10 2.80281 -0.00000 -0.00001 -0.00004 -0.00005 2.80276 D11 -1.42992 -0.00000 -0.00001 -0.00006 -0.00007 -1.42999 D12 0.62033 -0.00000 -0.00001 -0.00005 -0.00006 0.62027 D13 -0.61695 -0.00000 0.00005 -0.00005 -0.00000 -0.61695 D14 1.43351 -0.00000 0.00005 -0.00007 -0.00003 1.43349 D15 -2.79942 -0.00000 0.00004 -0.00006 -0.00002 -2.79943 D16 1.09398 0.00000 0.00003 0.00001 0.00003 1.09401 D17 -3.13875 0.00000 0.00002 -0.00001 0.00001 -3.13873 D18 -1.08849 0.00000 0.00002 0.00000 0.00002 -1.08847 D19 -2.80708 0.00000 -0.00000 -0.00019 -0.00019 -2.80727 D20 -0.62393 -0.00000 0.00000 -0.00023 -0.00023 -0.62416 D21 1.42560 -0.00000 -0.00000 -0.00026 -0.00026 1.42534 D22 0.61239 0.00000 -0.00006 -0.00019 -0.00025 0.61214 D23 2.79553 -0.00000 -0.00005 -0.00023 -0.00028 2.79525 D24 -1.43812 -0.00000 -0.00006 -0.00026 -0.00032 -1.43844 D25 -1.10167 0.00000 -0.00004 -0.00019 -0.00023 -1.10189 D26 1.08148 -0.00000 -0.00003 -0.00023 -0.00026 1.08122 D27 3.13101 -0.00000 -0.00004 -0.00026 -0.00030 3.13071 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000759 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-6.926591D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.481 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4809 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4809 -DE/DX = 0.0 ! ! R4 R(1,14) 3.12 -DE/DX = -0.021 ! ! R5 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1062 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1063 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0911 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0911 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0911 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1063 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4028 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.3001 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.4568 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.3609 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.8759 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.5663 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1455 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.24 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.6772 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.4393 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.4798 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5646 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.2023 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.6432 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.204 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5258 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.4528 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5154 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.2519 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1938 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.6347 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.4586 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.5101 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.4901 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -159.8487 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -34.8367 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 82.7346 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 36.0789 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 161.0909 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -81.3377 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.6976 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.3144 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.1142 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 160.589 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -81.9284 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 35.5426 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -35.3484 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 82.1342 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -160.3949 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.6804 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.837 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.3661 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -160.8338 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.7487 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.6807 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 35.0872 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 160.1723 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -82.3984 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.1208 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.9643 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.3937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185661 -0.329316 0.111895 2 6 0 -0.034952 -0.060830 1.560545 3 1 0 1.012239 -0.014227 1.863416 4 1 0 -0.561675 0.843144 1.870012 5 1 0 -0.496653 -0.914540 2.091350 6 6 0 -1.460122 0.009845 -0.561673 7 1 0 -1.346015 0.089655 -1.643811 8 1 0 -2.156789 -0.825759 -0.360887 9 1 0 -1.911100 0.917648 -0.157843 10 6 0 0.771528 -1.237619 -0.560234 11 1 0 0.777968 -1.103231 -1.642971 12 1 0 1.781432 -1.142817 -0.158152 13 1 0 0.427349 -2.268706 -0.354813 14 17 0 1.296291 2.301046 -0.779687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481008 0.000000 3 H 2.145244 1.091106 0.000000 4 H 2.146398 1.091043 1.792299 0.000000 5 H 2.087450 1.106230 1.771800 1.772758 0.000000 6 C 1.480869 2.557325 3.463265 2.722992 2.970066 7 H 2.145800 3.465462 4.227622 3.678299 3.959956 8 H 2.086941 2.962973 3.955862 3.210379 2.962668 9 H 2.145884 2.725841 3.674206 2.436943 3.227451 10 C 1.480872 2.555963 2.725566 3.465992 2.956952 11 H 2.146411 3.465538 3.679070 4.233683 3.950369 12 H 2.145732 2.724677 2.439695 3.680712 3.209680 13 H 2.086824 2.959229 3.216413 3.951155 2.944700 14 Cl 3.148000 3.581529 3.525219 3.549426 4.668779 6 7 8 9 10 6 C 0.000000 7 H 1.091061 0.000000 8 H 1.106297 1.772351 0.000000 9 H 1.091131 1.792484 1.772303 0.000000 10 C 2.556644 2.723927 2.963850 3.464619 0.000000 11 H 2.723452 2.436038 3.214581 3.677044 1.091063 12 H 3.463976 3.675200 3.956161 4.228512 1.091130 13 H 2.965996 3.219969 2.959713 3.957271 1.106254 14 Cl 3.590953 3.552287 4.677185 3.547934 3.584088 11 12 13 14 11 H 0.000000 12 H 1.792538 0.000000 13 H 1.772178 1.771960 0.000000 14 Cl 3.550074 3.532968 4.670997 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4138314 1.7328742 1.7324508 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.5902040441 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.185661 -0.329316 0.111895 2 C 2 1.9255 1.100 -0.034952 -0.060830 1.560545 3 H 3 1.4430 1.100 1.012239 -0.014227 1.863416 4 H 4 1.4430 1.100 -0.561675 0.843144 1.870012 5 H 5 1.4430 1.100 -0.496653 -0.914540 2.091350 6 C 6 1.9255 1.100 -1.460122 0.009845 -0.561673 7 H 7 1.4430 1.100 -1.346015 0.089655 -1.643811 8 H 8 1.4430 1.100 -2.156789 -0.825759 -0.360887 9 H 9 1.4430 1.100 -1.911100 0.917648 -0.157843 10 C 10 1.9255 1.100 0.771528 -1.237619 -0.560234 11 H 11 1.4430 1.100 0.777968 -1.103231 -1.642971 12 H 12 1.4430 1.100 1.781432 -1.142817 -0.158152 13 H 13 1.4430 1.100 0.427349 -2.268706 -0.354813 14 Cl 14 1.9735 1.100 1.296291 2.301046 -0.779687 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.18D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006673 0.011869 -0.003987 Rot= 1.000000 -0.000011 0.000010 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4501875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 505. Iteration 1 A*A^-1 deviation from orthogonality is 6.08D-15 for 672 512. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 505. Iteration 1 A^-1*A deviation from orthogonality is 8.58D-15 for 706 672. Error on total polarization charges = 0.00634 SCF Done: E(RB3LYP) = -617.999392020 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009293156 0.016485089 -0.005590493 2 6 0.000136601 0.000252267 -0.000250063 3 1 0.000036773 -0.000022715 0.000025335 4 1 -0.000027876 -0.000002179 0.000030713 5 1 0.000011372 -0.000028077 -0.000036014 6 6 0.000286152 0.000233488 -0.000007259 7 1 -0.000025028 -0.000010409 -0.000030980 8 1 0.000027162 -0.000010571 0.000013133 9 1 -0.000024493 0.000013447 0.000029316 10 6 0.000045110 0.000365555 -0.000030203 11 1 -0.000018877 0.000002022 -0.000038788 12 1 0.000025225 -0.000018400 0.000003913 13 1 -0.000010006 0.000027866 -0.000001011 14 17 -0.009755270 -0.017287384 0.005882402 ------------------------------------------------------------------- Cartesian Forces: Max 0.017287384 RMS 0.004414340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020703162 RMS 0.002588531 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 46 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00345 0.00410 0.00417 0.01991 0.04738 Eigenvalues --- 0.05250 0.05260 0.06042 0.06045 0.06062 Eigenvalues --- 0.08348 0.08433 0.15691 0.15965 0.15989 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.17367 0.24083 0.24088 0.29727 0.29769 Eigenvalues --- 0.30001 0.34018 0.34019 0.34242 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34388 0.36179 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.67352192D-06 EMin= 3.45471495D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00248963 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79870 -0.00017 0.00000 -0.00058 -0.00058 2.79812 R2 2.79844 -0.00018 0.00000 -0.00068 -0.00068 2.79775 R3 2.79844 -0.00018 0.00000 -0.00069 -0.00069 2.79775 R4 5.94886 -0.02070 0.00000 0.00000 0.00000 5.94886 R5 2.06189 0.00004 0.00000 0.00005 0.00005 2.06194 R6 2.06177 0.00003 0.00000 0.00002 0.00002 2.06179 R7 2.09047 -0.00001 0.00000 0.00011 0.00011 2.09058 R8 2.06181 0.00003 0.00000 0.00003 0.00003 2.06184 R9 2.09060 -0.00001 0.00000 0.00011 0.00011 2.09071 R10 2.06194 0.00003 0.00000 0.00006 0.00006 2.06200 R11 2.06181 0.00003 0.00000 0.00001 0.00001 2.06182 R12 2.06194 0.00003 0.00000 0.00006 0.00006 2.06200 R13 2.09052 -0.00001 0.00000 0.00013 0.00013 2.09064 A1 2.08399 0.00001 0.00000 0.00056 0.00055 2.08454 A2 2.08217 0.00002 0.00000 0.00048 0.00047 2.08264 A3 1.64853 -0.00005 0.00000 -0.00317 -0.00316 1.64536 A4 2.08324 -0.00000 0.00000 0.00083 0.00082 2.08406 A5 1.65585 -0.00004 0.00000 -0.00189 -0.00188 1.65397 A6 1.65055 -0.00004 0.00000 -0.00169 -0.00169 1.64886 A7 1.95727 0.00003 0.00000 0.00005 0.00005 1.95733 A8 1.95899 0.00002 0.00000 0.00015 0.00015 1.95914 A9 1.86186 -0.00006 0.00000 0.00000 0.00000 1.86187 A10 1.92753 -0.00000 0.00000 0.00026 0.00026 1.92779 A11 1.87584 0.00000 0.00000 -0.00033 -0.00033 1.87551 A12 1.87739 0.00001 0.00000 -0.00018 -0.00018 1.87722 A13 1.95829 0.00003 0.00000 0.00032 0.00032 1.95861 A14 1.86128 -0.00005 0.00000 0.00002 0.00002 1.86129 A15 1.95834 0.00001 0.00000 -0.00008 -0.00008 1.95826 A16 1.87666 -0.00000 0.00000 -0.00021 -0.00021 1.87645 A17 1.92777 -0.00000 0.00000 0.00033 0.00033 1.92810 A18 1.87650 0.00001 0.00000 -0.00043 -0.00043 1.87607 A19 1.95916 0.00001 0.00000 0.00027 0.00027 1.95943 A20 1.95812 0.00003 0.00000 -0.00006 -0.00006 1.95806 A21 1.86116 -0.00005 0.00000 0.00002 0.00002 1.86118 A22 1.92786 0.00000 0.00000 0.00040 0.00040 1.92826 A23 1.87645 0.00001 0.00000 -0.00008 -0.00008 1.87636 A24 1.87603 -0.00000 0.00000 -0.00061 -0.00061 1.87541 D1 -2.78941 0.00006 0.00000 0.00489 0.00489 -2.78452 D2 -0.60753 0.00009 0.00000 0.00539 0.00539 -0.60214 D3 1.44454 0.00007 0.00000 0.00526 0.00526 1.44979 D4 0.63012 -0.00008 0.00000 -0.00275 -0.00275 0.62737 D5 2.81200 -0.00005 0.00000 -0.00225 -0.00225 2.80975 D6 -1.41911 -0.00006 0.00000 -0.00239 -0.00239 -1.42150 D7 -1.07643 -0.00002 0.00000 0.00096 0.00096 -1.07547 D8 1.10545 0.00002 0.00000 0.00146 0.00146 1.10691 D9 -3.12567 0.00000 0.00000 0.00132 0.00132 -3.12434 D10 2.80276 -0.00006 0.00000 -0.00109 -0.00109 2.80167 D11 -1.42999 -0.00007 0.00000 -0.00116 -0.00116 -1.43115 D12 0.62027 -0.00009 0.00000 -0.00172 -0.00172 0.61855 D13 -0.61695 0.00009 0.00000 0.00650 0.00650 -0.61045 D14 1.43349 0.00007 0.00000 0.00643 0.00644 1.43992 D15 -2.79943 0.00006 0.00000 0.00588 0.00588 -2.79356 D16 1.09401 0.00002 0.00000 0.00359 0.00359 1.09760 D17 -3.13873 0.00001 0.00000 0.00352 0.00352 -3.13522 D18 -1.08847 -0.00001 0.00000 0.00296 0.00296 -1.08551 D19 -2.80727 0.00006 0.00000 0.00041 0.00041 -2.80686 D20 -0.62416 0.00009 0.00000 0.00111 0.00111 -0.62305 D21 1.42534 0.00007 0.00000 0.00035 0.00035 1.42569 D22 0.61214 -0.00008 0.00000 -0.00718 -0.00718 0.60496 D23 2.79525 -0.00005 0.00000 -0.00648 -0.00648 2.78877 D24 -1.43844 -0.00007 0.00000 -0.00724 -0.00724 -1.44568 D25 -1.10189 -0.00002 0.00000 -0.00415 -0.00415 -1.10604 D26 1.08122 0.00001 0.00000 -0.00345 -0.00345 1.07777 D27 3.13071 -0.00000 0.00000 -0.00421 -0.00421 3.12650 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007434 0.001800 NO RMS Displacement 0.002490 0.001200 NO Predicted change in Energy=-2.836861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187284 -0.332140 0.112416 2 6 0 -0.035158 -0.061144 1.560135 3 1 0 1.012352 -0.013113 1.861773 4 1 0 -0.562676 0.842603 1.868943 5 1 0 -0.495182 -0.914589 2.092941 6 6 0 -1.459985 0.010178 -0.562087 7 1 0 -1.345436 0.088131 -1.644331 8 1 0 -2.159532 -0.822899 -0.360495 9 1 0 -1.908417 0.919735 -0.159286 10 6 0 0.771440 -1.237656 -0.560479 11 1 0 0.775717 -1.104380 -1.643367 12 1 0 1.781614 -1.139665 -0.159747 13 1 0 0.431039 -2.269760 -0.353517 14 17 0 1.295348 2.298993 -0.775753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480700 0.000000 3 H 2.145030 1.091132 0.000000 4 H 2.146235 1.091053 1.792488 0.000000 5 H 2.087229 1.106288 1.771654 1.772697 0.000000 6 C 1.480508 2.557156 3.462382 2.721764 2.972408 7 H 2.145718 3.465215 4.226367 3.677640 3.961765 8 H 2.086685 2.963454 3.956650 3.208464 2.966112 9 H 2.145533 2.725369 3.672298 2.435298 3.230248 10 C 1.480506 2.555736 2.724858 3.465463 2.957929 11 H 2.146276 3.465297 3.678704 4.233008 3.951102 12 H 2.145397 2.724309 2.438735 3.679764 3.210773 13 H 2.086573 2.959288 3.215259 3.951405 2.946104 14 Cl 3.148000 3.577271 3.518872 3.545101 4.665031 6 7 8 9 10 6 C 0.000000 7 H 1.091078 0.000000 8 H 1.106356 1.772277 0.000000 9 H 1.091162 1.792728 1.772094 0.000000 10 C 2.556629 2.722795 2.966921 3.463658 0.000000 11 H 2.722089 2.433388 3.215693 3.674795 1.091067 12 H 3.462943 3.672862 3.958949 4.225808 1.091164 13 H 2.969442 3.222067 2.967240 3.960260 1.106320 14 Cl 3.588340 3.551912 4.674917 3.542103 3.581718 11 12 13 14 11 H 0.000000 12 H 1.792819 0.000000 13 H 1.772181 1.771642 0.000000 14 Cl 3.550453 3.527078 4.668920 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4140289 1.7352525 1.7347926 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.6585460566 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.187284 -0.332140 0.112416 2 C 2 1.9255 1.100 -0.035158 -0.061144 1.560135 3 H 3 1.4430 1.100 1.012352 -0.013113 1.861773 4 H 4 1.4430 1.100 -0.562676 0.842603 1.868943 5 H 5 1.4430 1.100 -0.495182 -0.914589 2.092941 6 C 6 1.9255 1.100 -1.459985 0.010178 -0.562087 7 H 7 1.4430 1.100 -1.345436 0.088131 -1.644331 8 H 8 1.4430 1.100 -2.159532 -0.822899 -0.360495 9 H 9 1.4430 1.100 -1.908417 0.919735 -0.159286 10 C 10 1.9255 1.100 0.771440 -1.237656 -0.560479 11 H 11 1.4430 1.100 0.775717 -1.104380 -1.643367 12 H 12 1.4430 1.100 1.781614 -1.139665 -0.159747 13 H 13 1.4430 1.100 0.431039 -2.269760 -0.353517 14 Cl 14 1.9735 1.100 1.295348 2.298993 -0.775753 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.17D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001084 -0.001950 0.001474 Rot= 1.000000 -0.000317 0.000189 0.000030 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4487187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1220. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1217 1106. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1216. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1217 1106. Error on total polarization charges = 0.00630 SCF Done: E(RB3LYP) = -617.999394874 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009692246 0.017207334 -0.005800882 2 6 -0.000008049 0.000000573 -0.000001773 3 1 0.000007999 -0.000009497 -0.000002630 4 1 0.000002377 -0.000015104 0.000010681 5 1 0.000016413 -0.000018031 -0.000005106 6 6 0.000004692 0.000001445 0.000002995 7 1 -0.000007127 0.000007223 0.000005245 8 1 -0.000000066 0.000000024 0.000003457 9 1 -0.000002849 -0.000002213 0.000014827 10 6 0.000003665 -0.000001829 -0.000001623 11 1 -0.000003336 0.000019451 -0.000009990 12 1 0.000002082 0.000006383 -0.000013030 13 1 0.000001484 0.000009775 -0.000022868 14 17 -0.009709530 -0.017205534 0.005820698 ------------------------------------------------------------------- Cartesian Forces: Max 0.017207334 RMS 0.004493040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020595767 RMS 0.002574472 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 46 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.85D-06 DEPred=-2.84D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.0454D-01 6.5469D-02 Trust test= 1.01D+00 RLast= 2.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00409 0.00414 0.01960 0.04742 Eigenvalues --- 0.05248 0.05257 0.06042 0.06045 0.06061 Eigenvalues --- 0.08351 0.08444 0.15689 0.15965 0.15986 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16003 Eigenvalues --- 0.17372 0.24126 0.24134 0.29720 0.29770 Eigenvalues --- 0.29956 0.34017 0.34019 0.34244 0.34369 Eigenvalues --- 0.34370 0.34370 0.34371 0.34387 0.36174 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.83638393D-08 EMin= 3.51409414D-03 Quartic linear search produced a step of 0.00719. Iteration 1 RMS(Cart)= 0.00034154 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79812 -0.00000 -0.00000 -0.00000 -0.00001 2.79811 R2 2.79775 -0.00001 -0.00000 -0.00001 -0.00002 2.79774 R3 2.79775 0.00000 -0.00000 0.00001 0.00001 2.79776 R4 5.94886 -0.02060 0.00000 0.00000 -0.00000 5.94886 R5 2.06194 0.00000 0.00000 0.00001 0.00001 2.06195 R6 2.06179 -0.00000 0.00000 -0.00000 -0.00000 2.06179 R7 2.09058 -0.00000 0.00000 -0.00000 -0.00000 2.09058 R8 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R9 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 R10 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R11 2.06182 0.00000 0.00000 0.00000 0.00000 2.06182 R12 2.06200 0.00000 0.00000 -0.00000 0.00000 2.06200 R13 2.09064 -0.00001 0.00000 -0.00002 -0.00002 2.09063 A1 2.08454 0.00000 0.00000 0.00001 0.00002 2.08456 A2 2.08264 0.00000 0.00000 0.00002 0.00002 2.08266 A3 1.64536 0.00000 -0.00002 0.00004 0.00002 1.64538 A4 2.08406 -0.00001 0.00001 -0.00003 -0.00002 2.08404 A5 1.65397 -0.00000 -0.00001 -0.00003 -0.00004 1.65393 A6 1.64886 -0.00000 -0.00001 -0.00003 -0.00004 1.64882 A7 1.95733 -0.00000 0.00000 -0.00004 -0.00004 1.95729 A8 1.95914 0.00000 0.00000 0.00004 0.00004 1.95918 A9 1.86187 -0.00000 0.00000 -0.00001 -0.00001 1.86185 A10 1.92779 0.00000 0.00000 0.00001 0.00001 1.92780 A11 1.87551 -0.00000 -0.00000 -0.00004 -0.00004 1.87547 A12 1.87722 0.00000 -0.00000 0.00004 0.00004 1.87725 A13 1.95861 0.00000 0.00000 0.00000 0.00001 1.95862 A14 1.86129 0.00000 0.00000 0.00001 0.00001 1.86131 A15 1.95826 -0.00000 -0.00000 -0.00002 -0.00002 1.95824 A16 1.87645 -0.00000 -0.00000 0.00000 -0.00000 1.87645 A17 1.92810 0.00000 0.00000 0.00001 0.00001 1.92811 A18 1.87607 -0.00000 -0.00000 -0.00001 -0.00001 1.87606 A19 1.95943 -0.00001 0.00000 -0.00006 -0.00006 1.95937 A20 1.95806 0.00000 -0.00000 0.00002 0.00002 1.95808 A21 1.86118 0.00000 0.00000 0.00003 0.00003 1.86121 A22 1.92826 0.00000 0.00000 -0.00001 -0.00001 1.92825 A23 1.87636 0.00000 -0.00000 -0.00001 -0.00001 1.87635 A24 1.87541 0.00000 -0.00000 0.00005 0.00004 1.87545 D1 -2.78452 0.00000 0.00004 0.00053 0.00057 -2.78395 D2 -0.60214 0.00000 0.00004 0.00055 0.00059 -0.60155 D3 1.44979 0.00001 0.00004 0.00061 0.00065 1.45044 D4 0.62737 -0.00000 -0.00002 0.00052 0.00050 0.62787 D5 2.80975 0.00000 -0.00002 0.00053 0.00052 2.81027 D6 -1.42150 0.00000 -0.00002 0.00059 0.00058 -1.42092 D7 -1.07547 0.00000 0.00001 0.00053 0.00053 -1.07494 D8 1.10691 0.00000 0.00001 0.00054 0.00055 1.10746 D9 -3.12434 0.00001 0.00001 0.00060 0.00061 -3.12373 D10 2.80167 0.00000 -0.00001 0.00017 0.00016 2.80183 D11 -1.43115 0.00000 -0.00001 0.00018 0.00017 -1.43098 D12 0.61855 0.00000 -0.00001 0.00017 0.00016 0.61871 D13 -0.61045 0.00000 0.00005 0.00019 0.00024 -0.61021 D14 1.43992 0.00000 0.00005 0.00020 0.00025 1.44017 D15 -2.79356 0.00000 0.00004 0.00019 0.00024 -2.79332 D16 1.09760 -0.00000 0.00003 0.00014 0.00016 1.09776 D17 -3.13522 -0.00000 0.00003 0.00015 0.00017 -3.13504 D18 -1.08551 -0.00000 0.00002 0.00014 0.00016 -1.08535 D19 -2.80686 0.00000 0.00000 0.00058 0.00059 -2.80627 D20 -0.62305 0.00000 0.00001 0.00053 0.00054 -0.62251 D21 1.42569 0.00000 0.00000 0.00061 0.00062 1.42630 D22 0.60496 -0.00000 -0.00005 0.00056 0.00051 0.60546 D23 2.78877 -0.00000 -0.00005 0.00051 0.00046 2.78923 D24 -1.44568 0.00000 -0.00005 0.00059 0.00054 -1.44514 D25 -1.10604 0.00000 -0.00003 0.00061 0.00058 -1.10546 D26 1.07777 0.00000 -0.00002 0.00056 0.00054 1.07830 D27 3.12650 0.00001 -0.00003 0.00064 0.00061 3.12712 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001065 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-1.432768D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4807 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4805 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4805 -DE/DX = 0.0 ! ! R4 R(1,14) 3.148 -DE/DX = -0.0206 ! ! R5 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0911 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1063 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1064 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0912 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0911 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0912 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1063 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4355 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.3267 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.2723 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.4078 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.7654 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.4727 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1465 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.2505 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.6771 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.4542 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.4589 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5565 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.2204 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.6443 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.1998 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5128 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.4721 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.4907 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.267 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1886 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.6379 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.4812 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.5077 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.4533 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -159.5411 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -34.5001 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 83.0671 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 35.9458 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 160.9868 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -81.4459 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.62 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.421 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.0117 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 160.5236 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -81.9989 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 35.4405 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -34.976 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 82.5015 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -160.0591 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.8878 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.6348 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.1954 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -160.8212 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.6981 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.6859 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 34.6614 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 159.7845 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -82.8315 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.3717 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.7514 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.1354 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188247 -0.333832 0.113020 2 6 0 -0.036106 -0.062771 1.560721 3 1 0 1.011425 -0.014219 1.862213 4 1 0 -0.564049 0.840689 1.869638 5 1 0 -0.495570 -0.916496 2.093557 6 6 0 -1.460914 0.008505 -0.561518 7 1 0 -1.346387 0.086234 -1.643782 8 1 0 -2.160569 -0.824435 -0.359745 9 1 0 -1.909214 0.918196 -0.158869 10 6 0 0.770472 -1.239356 -0.559878 11 1 0 0.775090 -1.105655 -1.642714 12 1 0 1.780556 -1.141741 -0.158829 13 1 0 0.429750 -2.271449 -0.353432 14 17 0 1.307605 2.320623 -0.783234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480696 0.000000 3 H 2.145004 1.091135 0.000000 4 H 2.146260 1.091051 1.792496 0.000000 5 H 2.087217 1.106286 1.771626 1.772717 0.000000 6 C 1.480500 2.557159 3.462290 2.721657 2.972699 7 H 2.145716 3.465239 4.226272 3.677685 3.961951 8 H 2.086685 2.963388 3.956653 3.208062 2.966377 9 H 2.145513 2.725404 3.672099 2.435224 3.230775 10 C 1.480509 2.555751 2.724986 3.465556 2.957671 11 H 2.146236 3.465205 3.678533 4.232985 3.950960 12 H 2.145414 2.724204 2.438745 3.679929 3.210098 13 H 2.086590 2.959605 3.215978 3.951591 2.946162 14 Cl 3.176000 3.602812 3.540848 3.568056 4.691088 6 7 8 9 10 6 C 0.000000 7 H 1.091078 0.000000 8 H 1.106354 1.772275 0.000000 9 H 1.091163 1.792735 1.772087 0.000000 10 C 2.556608 2.722706 2.967021 3.463605 0.000000 11 H 2.722141 2.433365 3.216083 3.674678 1.091069 12 H 3.462998 3.672980 3.958979 4.225843 1.091164 13 H 2.969192 3.221542 2.967093 3.960106 1.106312 14 Cl 3.613827 3.574453 4.700954 3.564346 3.607195 11 12 13 14 11 H 0.000000 12 H 1.792814 0.000000 13 H 1.772169 1.771662 0.000000 14 Cl 3.572347 3.549864 4.694943 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4140312 1.7119683 1.7115249 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.0600734525 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.188247 -0.333832 0.113020 2 C 2 1.9255 1.100 -0.036106 -0.062771 1.560721 3 H 3 1.4430 1.100 1.011425 -0.014219 1.862213 4 H 4 1.4430 1.100 -0.564049 0.840689 1.869638 5 H 5 1.4430 1.100 -0.495570 -0.916496 2.093557 6 C 6 1.9255 1.100 -1.460914 0.008505 -0.561518 7 H 7 1.4430 1.100 -1.346387 0.086234 -1.643782 8 H 8 1.4430 1.100 -2.160569 -0.824435 -0.359745 9 H 9 1.4430 1.100 -1.909214 0.918196 -0.158869 10 C 10 1.9255 1.100 0.770472 -1.239356 -0.559878 11 H 11 1.4430 1.100 0.775090 -1.105655 -1.642714 12 H 12 1.4430 1.100 1.780556 -1.141741 -0.158829 13 H 13 1.4430 1.100 0.429750 -2.271449 -0.353432 14 Cl 14 1.9735 1.100 1.307605 2.320623 -0.783234 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.18D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006681 0.011836 -0.004037 Rot= 1.000000 0.000019 -0.000005 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4516587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1222 1079. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1205. Iteration 1 A^-1*A deviation from orthogonality is 9.46D-15 for 706 672. Error on total polarization charges = 0.00636 SCF Done: E(RB3LYP) = -617.998311360 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009136786 0.016201375 -0.005461667 2 6 0.000131011 0.000254340 -0.000254292 3 1 0.000039452 -0.000017859 0.000022067 4 1 -0.000020523 0.000004619 0.000025946 5 1 0.000015251 -0.000026119 -0.000032622 6 6 0.000288140 0.000221396 -0.000008706 7 1 -0.000033844 -0.000016046 -0.000029984 8 1 0.000023451 -0.000005488 0.000017958 9 1 -0.000026075 0.000014472 0.000029907 10 6 0.000061063 0.000370946 -0.000017130 11 1 -0.000012342 0.000004037 -0.000041563 12 1 0.000021547 -0.000020553 -0.000000110 13 1 -0.000016922 0.000025310 -0.000008978 14 17 -0.009606996 -0.017010431 0.005759175 ------------------------------------------------------------------- Cartesian Forces: Max 0.017010431 RMS 0.004339868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020367045 RMS 0.002546527 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00351 0.00409 0.00414 0.01960 0.04742 Eigenvalues --- 0.05248 0.05257 0.06042 0.06045 0.06061 Eigenvalues --- 0.08351 0.08444 0.15689 0.15965 0.15986 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16003 Eigenvalues --- 0.17372 0.24127 0.24135 0.29720 0.29770 Eigenvalues --- 0.29956 0.34017 0.34019 0.34244 0.34369 Eigenvalues --- 0.34370 0.34370 0.34371 0.34387 0.36174 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.83888723D-06 EMin= 3.51409284D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00242272 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79811 -0.00018 0.00000 -0.00060 -0.00060 2.79752 R2 2.79774 -0.00017 0.00000 -0.00066 -0.00066 2.79708 R3 2.79776 -0.00017 0.00000 -0.00065 -0.00065 2.79711 R4 6.00177 -0.02037 0.00000 0.00000 -0.00000 6.00177 R5 2.06195 0.00004 0.00000 0.00005 0.00005 2.06200 R6 2.06179 0.00003 0.00000 0.00001 0.00001 2.06180 R7 2.09058 -0.00000 0.00000 0.00011 0.00011 2.09069 R8 2.06184 0.00003 0.00000 0.00003 0.00003 2.06187 R9 2.09071 -0.00001 0.00000 0.00010 0.00010 2.09081 R10 2.06200 0.00003 0.00000 0.00007 0.00007 2.06206 R11 2.06182 0.00003 0.00000 0.00002 0.00002 2.06184 R12 2.06200 0.00002 0.00000 0.00005 0.00005 2.06205 R13 2.09063 -0.00001 0.00000 0.00012 0.00012 2.09075 A1 2.08456 0.00001 0.00000 0.00053 0.00052 2.08508 A2 2.08266 0.00003 0.00000 0.00050 0.00049 2.08315 A3 1.64538 -0.00005 0.00000 -0.00316 -0.00316 1.64222 A4 2.08404 0.00000 0.00000 0.00082 0.00081 2.08485 A5 1.65393 -0.00004 0.00000 -0.00194 -0.00194 1.65199 A6 1.64882 -0.00004 0.00000 -0.00176 -0.00176 1.64706 A7 1.95729 0.00003 0.00000 -0.00002 -0.00002 1.95727 A8 1.95918 0.00002 0.00000 0.00016 0.00016 1.95934 A9 1.86185 -0.00006 0.00000 0.00006 0.00006 1.86191 A10 1.92780 -0.00001 0.00000 0.00022 0.00022 1.92802 A11 1.87547 0.00000 0.00000 -0.00036 -0.00036 1.87510 A12 1.87725 0.00001 0.00000 -0.00009 -0.00009 1.87716 A13 1.95862 0.00004 0.00000 0.00038 0.00038 1.95900 A14 1.86131 -0.00005 0.00000 0.00009 0.00009 1.86139 A15 1.95824 0.00001 0.00000 -0.00013 -0.00013 1.95810 A16 1.87645 -0.00001 0.00000 -0.00022 -0.00022 1.87623 A17 1.92811 -0.00001 0.00000 0.00031 0.00031 1.92843 A18 1.87606 0.00001 0.00000 -0.00048 -0.00048 1.87557 A19 1.95937 0.00001 0.00000 0.00019 0.00019 1.95955 A20 1.95808 0.00003 0.00000 -0.00001 -0.00001 1.95808 A21 1.86121 -0.00005 0.00000 0.00008 0.00008 1.86129 A22 1.92825 -0.00000 0.00000 0.00033 0.00033 1.92858 A23 1.87635 0.00001 0.00000 -0.00012 -0.00012 1.87623 A24 1.87545 0.00000 0.00000 -0.00052 -0.00052 1.87493 D1 -2.78395 0.00006 0.00000 0.00525 0.00525 -2.77870 D2 -0.60155 0.00009 0.00000 0.00565 0.00565 -0.59590 D3 1.45044 0.00008 0.00000 0.00566 0.00566 1.45611 D4 0.62787 -0.00008 0.00000 -0.00254 -0.00254 0.62533 D5 2.81027 -0.00006 0.00000 -0.00213 -0.00213 2.80813 D6 -1.42092 -0.00007 0.00000 -0.00212 -0.00212 -1.42304 D7 -1.07494 -0.00001 0.00000 0.00125 0.00125 -1.07369 D8 1.10746 0.00001 0.00000 0.00165 0.00165 1.10911 D9 -3.12373 0.00000 0.00000 0.00167 0.00167 -3.12206 D10 2.80183 -0.00006 0.00000 -0.00048 -0.00048 2.80135 D11 -1.43098 -0.00007 0.00000 -0.00048 -0.00049 -1.43146 D12 0.61871 -0.00009 0.00000 -0.00109 -0.00109 0.61762 D13 -0.61021 0.00009 0.00000 0.00726 0.00726 -0.60295 D14 1.44017 0.00007 0.00000 0.00725 0.00725 1.44743 D15 -2.79332 0.00006 0.00000 0.00665 0.00665 -2.78667 D16 1.09776 0.00002 0.00000 0.00422 0.00422 1.10199 D17 -3.13504 0.00001 0.00000 0.00422 0.00422 -3.13082 D18 -1.08535 -0.00001 0.00000 0.00361 0.00361 -1.08174 D19 -2.80627 0.00006 0.00000 0.00227 0.00227 -2.80400 D20 -0.62251 0.00009 0.00000 0.00286 0.00286 -0.61965 D21 1.42630 0.00008 0.00000 0.00227 0.00227 1.42857 D22 0.60546 -0.00008 0.00000 -0.00547 -0.00547 0.60000 D23 2.78923 -0.00005 0.00000 -0.00488 -0.00488 2.78435 D24 -1.44514 -0.00006 0.00000 -0.00547 -0.00547 -1.45061 D25 -1.10546 -0.00001 0.00000 -0.00233 -0.00233 -1.10779 D26 1.07830 0.00001 0.00000 -0.00174 -0.00174 1.07656 D27 3.12712 0.00000 0.00000 -0.00233 -0.00233 3.12479 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006935 0.001800 NO RMS Displacement 0.002423 0.001200 NO Predicted change in Energy=-2.919509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189881 -0.336724 0.113599 2 6 0 -0.036276 -0.062997 1.560322 3 1 0 1.011609 -0.012627 1.860388 4 1 0 -0.565228 0.840111 1.868566 5 1 0 -0.493632 -0.916581 2.095316 6 6 0 -1.460829 0.008672 -0.561855 7 1 0 -1.346119 0.083848 -1.644295 8 1 0 -2.163606 -0.821348 -0.358609 9 1 0 -1.906211 0.920492 -0.160694 10 6 0 0.770457 -1.239383 -0.560084 11 1 0 0.774086 -1.105525 -1.642914 12 1 0 1.780482 -1.139685 -0.159329 13 1 0 0.432595 -2.272496 -0.353701 14 17 0 1.306393 2.318535 -0.779565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480381 0.000000 3 H 2.144735 1.091164 0.000000 4 H 2.146097 1.091058 1.792663 0.000000 5 H 2.087032 1.106345 1.771461 1.772712 0.000000 6 C 1.480150 2.556975 3.461309 2.720356 2.975251 7 H 2.145684 3.465087 4.225044 3.677216 3.963873 8 H 2.086488 2.963600 3.957268 3.205553 2.969786 9 H 2.145138 2.725033 3.670035 2.433638 3.234161 10 C 1.480166 2.555547 2.724292 3.465066 2.958593 11 H 2.146072 3.464719 3.677495 4.231991 3.951857 12 H 2.145126 2.723429 2.437352 3.678900 3.210108 13 H 2.086399 2.960610 3.216280 3.952523 2.948574 14 Cl 3.176000 3.598545 3.534199 3.563888 4.687324 6 7 8 9 10 6 C 0.000000 7 H 1.091095 0.000000 8 H 1.106407 1.772189 0.000000 9 H 1.091197 1.792972 1.771844 0.000000 10 C 2.556614 2.721461 2.970534 3.462531 0.000000 11 H 2.721207 2.431024 3.218731 3.672289 1.091079 12 H 3.462202 3.671211 3.961929 4.223273 1.091190 13 H 2.971886 3.222082 2.974242 3.962630 1.106376 14 Cl 3.611147 3.574550 4.698613 3.557857 3.604743 11 12 13 14 11 H 0.000000 12 H 1.793050 0.000000 13 H 1.772148 1.771395 0.000000 14 Cl 3.571121 3.545241 4.692807 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4141878 1.7143460 1.7138653 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.1283540454 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.189881 -0.336724 0.113599 2 C 2 1.9255 1.100 -0.036276 -0.062997 1.560322 3 H 3 1.4430 1.100 1.011609 -0.012627 1.860388 4 H 4 1.4430 1.100 -0.565228 0.840111 1.868566 5 H 5 1.4430 1.100 -0.493632 -0.916581 2.095316 6 C 6 1.9255 1.100 -1.460829 0.008672 -0.561855 7 H 7 1.4430 1.100 -1.346119 0.083848 -1.644295 8 H 8 1.4430 1.100 -2.163606 -0.821348 -0.358609 9 H 9 1.4430 1.100 -1.906211 0.920492 -0.160694 10 C 10 1.9255 1.100 0.770457 -1.239383 -0.560084 11 H 11 1.4430 1.100 0.774086 -1.105525 -1.642914 12 H 12 1.4430 1.100 1.780482 -1.139685 -0.159329 13 H 13 1.4430 1.100 0.432595 -2.272496 -0.353701 14 Cl 14 1.9735 1.100 1.306393 2.318535 -0.779565 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.18D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001169 -0.002008 0.001427 Rot= 1.000000 -0.000286 0.000166 0.000001 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4501875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 502. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1212 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 503. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 707 673. Error on total polarization charges = 0.00632 SCF Done: E(RB3LYP) = -617.998314358 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009539918 0.016920561 -0.005686572 2 6 -0.000005760 0.000004529 -0.000004430 3 1 0.000010195 -0.000004880 -0.000004049 4 1 0.000002510 -0.000011389 0.000009949 5 1 0.000017766 -0.000013844 -0.000003322 6 6 0.000005554 -0.000015622 -0.000007059 7 1 -0.000011442 0.000004116 0.000007192 8 1 -0.000002692 0.000005133 0.000013951 9 1 -0.000002487 -0.000000472 0.000016142 10 6 0.000019579 0.000011295 0.000017176 11 1 -0.000006896 0.000018011 -0.000012727 12 1 -0.000000055 0.000003574 -0.000016389 13 1 -0.000008866 0.000006996 -0.000031435 14 17 -0.009557323 -0.016928008 0.005701572 ------------------------------------------------------------------- Cartesian Forces: Max 0.016928008 RMS 0.004418751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020258514 RMS 0.002532319 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.00D-06 DEPred=-2.92D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D-01 6.3664D-02 Trust test= 1.03D+00 RLast= 2.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00356 0.00402 0.00409 0.01944 0.04746 Eigenvalues --- 0.05246 0.05255 0.06041 0.06048 0.06061 Eigenvalues --- 0.08354 0.08454 0.15688 0.15965 0.15977 Eigenvalues --- 0.15997 0.15999 0.16000 0.16003 0.16003 Eigenvalues --- 0.17379 0.24171 0.24179 0.29702 0.29770 Eigenvalues --- 0.29927 0.34017 0.34019 0.34246 0.34369 Eigenvalues --- 0.34369 0.34370 0.34371 0.34384 0.36169 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22046620D-07 EMin= 3.55645030D-03 Quartic linear search produced a step of 0.02817. Iteration 1 RMS(Cart)= 0.00074349 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79752 -0.00000 -0.00002 -0.00000 -0.00002 2.79750 R2 2.79708 -0.00000 -0.00002 -0.00001 -0.00002 2.79705 R3 2.79711 -0.00000 -0.00002 -0.00001 -0.00002 2.79708 R4 6.00177 -0.02026 -0.00000 0.00000 0.00000 6.00177 R5 2.06200 0.00000 0.00000 0.00001 0.00001 2.06201 R6 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R7 2.09069 -0.00000 0.00000 -0.00000 -0.00000 2.09069 R8 2.06187 -0.00000 0.00000 -0.00000 -0.00000 2.06187 R9 2.09081 -0.00000 0.00000 -0.00001 -0.00001 2.09080 R10 2.06206 0.00000 0.00000 0.00001 0.00001 2.06207 R11 2.06184 0.00000 0.00000 0.00001 0.00001 2.06185 R12 2.06205 -0.00000 0.00000 -0.00001 -0.00001 2.06204 R13 2.09075 -0.00000 0.00000 -0.00001 -0.00000 2.09074 A1 2.08508 -0.00000 0.00001 -0.00001 0.00000 2.08509 A2 2.08315 0.00001 0.00001 0.00006 0.00007 2.08323 A3 1.64222 0.00000 -0.00009 0.00003 -0.00006 1.64216 A4 2.08485 -0.00001 0.00002 -0.00004 -0.00002 2.08483 A5 1.65199 -0.00000 -0.00005 -0.00002 -0.00008 1.65192 A6 1.64706 -0.00000 -0.00005 -0.00003 -0.00008 1.64698 A7 1.95727 -0.00000 -0.00000 -0.00003 -0.00003 1.95724 A8 1.95934 0.00000 0.00000 0.00003 0.00004 1.95938 A9 1.86191 -0.00000 0.00000 -0.00000 -0.00000 1.86191 A10 1.92802 -0.00000 0.00001 0.00001 0.00001 1.92803 A11 1.87510 -0.00000 -0.00001 -0.00003 -0.00004 1.87506 A12 1.87716 0.00000 -0.00000 0.00003 0.00002 1.87718 A13 1.95900 0.00001 0.00001 0.00005 0.00006 1.95906 A14 1.86139 0.00000 0.00000 0.00003 0.00003 1.86142 A15 1.95810 -0.00001 -0.00000 -0.00007 -0.00007 1.95803 A16 1.87623 0.00000 -0.00001 0.00005 0.00004 1.87627 A17 1.92843 0.00000 0.00001 -0.00000 0.00001 1.92843 A18 1.87557 -0.00000 -0.00001 -0.00005 -0.00006 1.87551 A19 1.95955 -0.00001 0.00001 -0.00012 -0.00012 1.95944 A20 1.95808 0.00001 -0.00000 0.00010 0.00010 1.95818 A21 1.86129 -0.00000 0.00000 0.00000 0.00000 1.86129 A22 1.92858 0.00000 0.00001 -0.00000 0.00001 1.92859 A23 1.87623 -0.00000 -0.00000 -0.00009 -0.00009 1.87613 A24 1.87493 0.00001 -0.00001 0.00012 0.00010 1.87503 D1 -2.77870 0.00000 0.00015 0.00055 0.00070 -2.77800 D2 -0.59590 0.00000 0.00016 0.00056 0.00072 -0.59518 D3 1.45611 0.00001 0.00016 0.00060 0.00076 1.45687 D4 0.62533 0.00000 -0.00007 0.00053 0.00046 0.62580 D5 2.80813 0.00000 -0.00006 0.00054 0.00048 2.80862 D6 -1.42304 0.00000 -0.00006 0.00059 0.00053 -1.42252 D7 -1.07369 0.00000 0.00004 0.00054 0.00058 -1.07311 D8 1.10911 0.00000 0.00005 0.00055 0.00060 1.10971 D9 -3.12206 0.00000 0.00005 0.00059 0.00064 -3.12142 D10 2.80135 -0.00000 -0.00001 0.00075 0.00074 2.80208 D11 -1.43146 0.00001 -0.00001 0.00085 0.00084 -1.43063 D12 0.61762 0.00000 -0.00003 0.00077 0.00074 0.61836 D13 -0.60295 0.00000 0.00020 0.00078 0.00099 -0.60196 D14 1.44743 0.00001 0.00020 0.00088 0.00109 1.44852 D15 -2.78667 0.00001 0.00019 0.00080 0.00099 -2.78568 D16 1.10199 -0.00000 0.00012 0.00073 0.00085 1.10284 D17 -3.13082 0.00001 0.00012 0.00083 0.00095 -3.12987 D18 -1.08174 0.00000 0.00010 0.00075 0.00085 -1.08089 D19 -2.80400 0.00000 0.00006 0.00139 0.00146 -2.80255 D20 -0.61965 0.00000 0.00008 0.00137 0.00145 -0.61820 D21 1.42857 0.00001 0.00006 0.00157 0.00163 1.43021 D22 0.60000 0.00000 -0.00015 0.00137 0.00121 0.60121 D23 2.78435 -0.00000 -0.00014 0.00135 0.00121 2.78556 D24 -1.45061 0.00001 -0.00015 0.00155 0.00139 -1.44922 D25 -1.10779 0.00000 -0.00007 0.00142 0.00135 -1.10644 D26 1.07656 0.00000 -0.00005 0.00140 0.00135 1.07791 D27 3.12479 0.00001 -0.00007 0.00159 0.00153 3.12632 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002490 0.001800 NO RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-6.327099D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189895 -0.336826 0.113662 2 6 0 -0.036268 -0.062929 1.560342 3 1 0 1.011638 -0.011894 1.860236 4 1 0 -0.565748 0.839849 1.868649 5 1 0 -0.492958 -0.916804 2.095439 6 6 0 -1.460813 0.008553 -0.561826 7 1 0 -1.346322 0.082877 -1.644348 8 1 0 -2.163936 -0.820966 -0.357760 9 1 0 -1.905705 0.920866 -0.161228 10 6 0 0.770508 -1.239363 -0.560063 11 1 0 0.774960 -1.104454 -1.642768 12 1 0 1.780301 -1.140603 -0.158508 13 1 0 0.431865 -2.272485 -0.355019 14 17 0 1.306214 2.318471 -0.779662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480372 0.000000 3 H 2.144710 1.091168 0.000000 4 H 2.146115 1.091059 1.792675 0.000000 5 H 2.087022 1.106344 1.771438 1.772727 0.000000 6 C 1.480137 2.556958 3.461187 2.720185 2.975582 7 H 2.145711 3.465189 4.225052 3.677424 3.964038 8 H 2.086497 2.963226 3.957067 3.204592 2.969771 9 H 2.145078 2.725151 3.669775 2.433609 3.235032 10 C 1.480153 2.555583 2.724458 3.465162 2.958392 11 H 2.145984 3.464503 3.677056 4.231768 3.951837 12 H 2.145182 2.723188 2.437243 3.679063 3.209061 13 H 2.086390 2.961401 3.217726 3.953043 2.949222 14 Cl 3.176000 3.598464 3.533615 3.564284 4.687242 6 7 8 9 10 6 C 0.000000 7 H 1.091093 0.000000 8 H 1.106403 1.772211 0.000000 9 H 1.091202 1.792980 1.771803 0.000000 10 C 2.556578 2.721205 2.971017 3.462336 0.000000 11 H 2.721379 2.430966 3.220050 3.671900 1.091086 12 H 3.462376 3.671566 3.962181 4.223305 1.091184 13 H 2.971218 3.220566 2.974071 3.962231 1.106374 14 Cl 3.611041 3.575125 4.698512 3.556991 3.604635 11 12 13 14 11 H 0.000000 12 H 1.793054 0.000000 13 H 1.772092 1.771456 0.000000 14 Cl 3.569818 3.546235 4.692727 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4142009 1.7144108 1.7139516 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.1306482901 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.189895 -0.336826 0.113662 2 C 2 1.9255 1.100 -0.036268 -0.062929 1.560342 3 H 3 1.4430 1.100 1.011638 -0.011894 1.860236 4 H 4 1.4430 1.100 -0.565748 0.839849 1.868649 5 H 5 1.4430 1.100 -0.492958 -0.916804 2.095439 6 C 6 1.9255 1.100 -1.460813 0.008553 -0.561826 7 H 7 1.4430 1.100 -1.346322 0.082877 -1.644348 8 H 8 1.4430 1.100 -2.163936 -0.820966 -0.357760 9 H 9 1.4430 1.100 -1.905705 0.920866 -0.161228 10 C 10 1.9255 1.100 0.770508 -1.239363 -0.560063 11 H 11 1.4430 1.100 0.774960 -1.104454 -1.642768 12 H 12 1.4430 1.100 1.780301 -1.140603 -0.158508 13 H 13 1.4430 1.100 0.431865 -2.272485 -0.355019 14 Cl 14 1.9735 1.100 1.306214 2.318471 -0.779662 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.18D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000056 -0.000073 0.000005 Rot= 1.000000 0.000016 -0.000009 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4501875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 531. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 912 641. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 514. Iteration 1 A^-1*A deviation from orthogonality is 7.73D-15 for 707 673. Error on total polarization charges = 0.00632 SCF Done: E(RB3LYP) = -617.998314479 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009552824 0.016941529 -0.005691801 2 6 -0.000011245 -0.000000850 0.000000818 3 1 0.000008457 -0.000004220 -0.000005723 4 1 0.000004435 -0.000012431 0.000009265 5 1 0.000018223 -0.000017033 -0.000001464 6 6 -0.000004498 -0.000020390 -0.000010792 7 1 -0.000010967 0.000006021 0.000009244 8 1 -0.000004559 0.000005476 0.000015345 9 1 -0.000003069 -0.000000824 0.000014652 10 6 0.000020128 0.000005077 0.000016402 11 1 -0.000006376 0.000015858 -0.000011766 12 1 -0.000001405 0.000002615 -0.000017003 13 1 -0.000008439 0.000003588 -0.000029814 14 17 -0.009553508 -0.016924416 0.005702637 ------------------------------------------------------------------- Cartesian Forces: Max 0.016941529 RMS 0.004420996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020254014 RMS 0.002531756 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.21D-07 DEPred=-6.33D-08 R= 1.92D+00 Trust test= 1.92D+00 RLast= 5.34D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00024 0.00356 0.00418 0.02703 0.04776 Eigenvalues --- 0.05250 0.05305 0.05674 0.06044 0.06191 Eigenvalues --- 0.08418 0.08461 0.15722 0.15825 0.15972 Eigenvalues --- 0.15995 0.15999 0.16001 0.16002 0.16133 Eigenvalues --- 0.17396 0.24157 0.24178 0.29766 0.29849 Eigenvalues --- 0.31628 0.34017 0.34045 0.34270 0.34343 Eigenvalues --- 0.34370 0.34370 0.34372 0.34442 0.36447 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.45004982D-06. Use linear search instead of GDIIS. RFO step: Lambda=-4.61544936D-08 EMin= 2.35499186D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00253429 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79750 -0.00000 -0.00003 -0.00002 -0.00005 2.79745 R2 2.79705 0.00001 -0.00005 0.00005 0.00000 2.79706 R3 2.79708 0.00000 -0.00005 0.00002 -0.00003 2.79705 R4 6.00177 -0.02025 0.00000 0.00000 0.00000 6.00177 R5 2.06201 0.00000 0.00002 0.00001 0.00002 2.06203 R6 2.06180 -0.00000 0.00000 -0.00001 -0.00000 2.06180 R7 2.09069 0.00000 -0.00000 0.00001 0.00001 2.09069 R8 2.06187 -0.00000 -0.00001 -0.00002 -0.00002 2.06185 R9 2.09080 -0.00000 -0.00002 -0.00002 -0.00003 2.09076 R10 2.06207 0.00000 0.00002 0.00002 0.00003 2.06211 R11 2.06185 0.00000 0.00003 0.00003 0.00005 2.06191 R12 2.06204 -0.00000 -0.00002 -0.00003 -0.00005 2.06199 R13 2.09074 0.00000 -0.00001 0.00001 0.00000 2.09075 A1 2.08509 -0.00000 0.00000 -0.00004 -0.00003 2.08506 A2 2.08323 0.00001 0.00015 0.00007 0.00022 2.08345 A3 1.64216 0.00000 -0.00012 0.00011 -0.00001 1.64215 A4 2.08483 -0.00001 -0.00004 -0.00008 -0.00012 2.08471 A5 1.65192 0.00000 -0.00015 0.00002 -0.00014 1.65178 A6 1.64698 -0.00000 -0.00016 0.00003 -0.00013 1.64685 A7 1.95724 -0.00000 -0.00006 -0.00010 -0.00016 1.95708 A8 1.95938 0.00000 0.00007 0.00010 0.00017 1.95954 A9 1.86191 0.00000 -0.00000 -0.00001 -0.00002 1.86189 A10 1.92803 -0.00000 0.00002 -0.00001 0.00002 1.92805 A11 1.87506 -0.00000 -0.00008 -0.00008 -0.00016 1.87491 A12 1.87718 0.00000 0.00005 0.00011 0.00015 1.87734 A13 1.95906 0.00001 0.00011 0.00012 0.00023 1.95928 A14 1.86142 0.00000 0.00006 0.00004 0.00011 1.86153 A15 1.95803 -0.00001 -0.00015 -0.00013 -0.00028 1.95775 A16 1.87627 0.00000 0.00008 0.00014 0.00023 1.87650 A17 1.92843 -0.00000 0.00002 -0.00003 -0.00002 1.92842 A18 1.87551 -0.00000 -0.00012 -0.00014 -0.00026 1.87525 A19 1.95944 -0.00001 -0.00024 -0.00021 -0.00044 1.95899 A20 1.95818 0.00001 0.00020 0.00025 0.00046 1.95863 A21 1.86129 -0.00000 0.00001 -0.00004 -0.00003 1.86126 A22 1.92859 -0.00000 0.00001 -0.00000 0.00001 1.92859 A23 1.87613 -0.00000 -0.00019 -0.00022 -0.00041 1.87573 A24 1.87503 0.00000 0.00020 0.00022 0.00042 1.87545 D1 -2.77800 0.00000 0.00140 0.00101 0.00240 -2.77560 D2 -0.59518 0.00000 0.00144 0.00099 0.00243 -0.59276 D3 1.45687 0.00000 0.00153 0.00117 0.00269 1.45956 D4 0.62580 0.00000 0.00092 0.00119 0.00211 0.62791 D5 2.80862 0.00000 0.00096 0.00118 0.00214 2.81075 D6 -1.42252 0.00001 0.00105 0.00135 0.00240 -1.42011 D7 -1.07311 0.00000 0.00115 0.00109 0.00224 -1.07087 D8 1.10971 0.00000 0.00119 0.00107 0.00226 1.11197 D9 -3.12142 0.00001 0.00128 0.00124 0.00253 -3.11889 D10 2.80208 0.00000 0.00147 0.00118 0.00266 2.80474 D11 -1.43063 0.00001 0.00167 0.00145 0.00312 -1.42750 D12 0.61836 0.00000 0.00148 0.00124 0.00272 0.62108 D13 -0.60196 0.00000 0.00198 0.00102 0.00300 -0.59896 D14 1.44852 0.00001 0.00218 0.00129 0.00346 1.45198 D15 -2.78568 0.00000 0.00198 0.00107 0.00306 -2.78262 D16 1.10284 -0.00000 0.00170 0.00105 0.00275 1.10558 D17 -3.12987 0.00001 0.00190 0.00132 0.00321 -3.12666 D18 -1.08089 0.00000 0.00170 0.00110 0.00281 -1.07808 D19 -2.80255 0.00000 0.00291 0.00162 0.00453 -2.79802 D20 -0.61820 0.00000 0.00290 0.00165 0.00455 -0.61366 D21 1.43021 0.00001 0.00326 0.00202 0.00528 1.43549 D22 0.60121 0.00000 0.00243 0.00179 0.00422 0.60544 D23 2.78556 0.00000 0.00242 0.00183 0.00425 2.78980 D24 -1.44922 0.00001 0.00278 0.00220 0.00498 -1.44424 D25 -1.10644 0.00000 0.00271 0.00177 0.00448 -1.10196 D26 1.07791 0.00000 0.00269 0.00180 0.00450 1.08240 D27 3.12632 0.00001 0.00306 0.00218 0.00523 3.13155 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008177 0.001800 NO RMS Displacement 0.002534 0.001200 NO Predicted change in Energy=-3.650954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189824 -0.336977 0.113841 2 6 0 -0.036286 -0.062688 1.560428 3 1 0 1.011675 -0.009175 1.859743 4 1 0 -0.567762 0.838787 1.869102 5 1 0 -0.490458 -0.917799 2.095704 6 6 0 -1.460740 0.008184 -0.561768 7 1 0 -1.347051 0.079679 -1.644553 8 1 0 -2.164942 -0.819684 -0.354836 9 1 0 -1.904064 0.922110 -0.163065 10 6 0 0.770701 -1.239313 -0.559946 11 1 0 0.777859 -1.101007 -1.642235 12 1 0 1.779757 -1.143856 -0.155823 13 1 0 0.429210 -2.272372 -0.359346 14 17 0 1.305766 2.318405 -0.780101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480346 0.000000 3 H 2.144581 1.091181 0.000000 4 H 2.146206 1.091056 1.792694 0.000000 5 H 2.086987 1.106348 1.771350 1.772827 0.000000 6 C 1.480139 2.556914 3.460759 2.719640 2.976751 7 H 2.145862 3.465585 4.225112 3.678220 3.964622 8 H 2.086566 2.961834 3.956284 3.201158 2.969624 9 H 2.144899 2.725591 3.668866 2.433587 3.238144 10 C 1.480137 2.555711 2.725106 3.465582 2.957426 11 H 2.145683 3.463812 3.675679 4.231192 3.951503 12 H 2.145466 2.722582 2.437202 3.679951 3.205363 13 H 2.086352 2.963937 3.222682 3.954649 2.950920 14 Cl 3.176000 3.598442 3.531699 3.566182 4.687183 6 7 8 9 10 6 C 0.000000 7 H 1.091082 0.000000 8 H 1.106385 1.772334 0.000000 9 H 1.091220 1.792975 1.771632 0.000000 10 C 2.556478 2.720475 2.972568 3.461738 0.000000 11 H 2.721955 2.430899 3.224379 3.670648 1.091114 12 H 3.463063 3.672912 3.962997 4.223601 1.091157 13 H 2.968808 3.215433 2.973206 3.960733 1.106376 14 Cl 3.610865 3.577235 4.698326 3.554346 3.604458 11 12 13 14 11 H 0.000000 12 H 1.793058 0.000000 13 H 1.771851 1.771708 0.000000 14 Cl 3.565717 3.549879 4.692613 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4142071 1.7144728 1.7140823 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.1334877345 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.189824 -0.336977 0.113841 2 C 2 1.9255 1.100 -0.036286 -0.062688 1.560428 3 H 3 1.4430 1.100 1.011675 -0.009175 1.859743 4 H 4 1.4430 1.100 -0.567762 0.838787 1.869102 5 H 5 1.4430 1.100 -0.490458 -0.917799 2.095704 6 C 6 1.9255 1.100 -1.460740 0.008184 -0.561768 7 H 7 1.4430 1.100 -1.347051 0.079679 -1.644553 8 H 8 1.4430 1.100 -2.164942 -0.819684 -0.354836 9 H 9 1.4430 1.100 -1.904064 0.922110 -0.163065 10 C 10 1.9255 1.100 0.770701 -1.239313 -0.559946 11 H 11 1.4430 1.100 0.777859 -1.101007 -1.642235 12 H 12 1.4430 1.100 1.779757 -1.143856 -0.155823 13 H 13 1.4430 1.100 0.429210 -2.272372 -0.359346 14 Cl 14 1.9735 1.100 1.305766 2.318405 -0.780101 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.18D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000087 -0.000106 -0.000038 Rot= 1.000000 0.000061 -0.000025 -0.000057 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4494528. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1224. Iteration 1 A*A^-1 deviation from orthogonality is 1.36D-15 for 726 515. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1224. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 708 674. Error on total polarization charges = 0.00633 SCF Done: E(RB3LYP) = -617.998314860 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009562898 0.016968727 -0.005711232 2 6 -0.000014692 -0.000010330 0.000010868 3 1 0.000006320 -0.000002192 -0.000006572 4 1 0.000007143 -0.000015506 0.000007348 5 1 0.000020408 -0.000022005 0.000000898 6 6 -0.000017668 -0.000018373 -0.000008098 7 1 -0.000007920 0.000005991 0.000011576 8 1 -0.000006925 0.000003156 0.000015937 9 1 -0.000002836 -0.000000156 0.000010170 10 6 0.000003066 -0.000002676 -0.000003881 11 1 -0.000000187 0.000012339 -0.000007479 12 1 -0.000003379 0.000001091 -0.000009911 13 1 -0.000001840 -0.000002665 -0.000018747 14 17 -0.009544386 -0.016917400 0.005709122 ------------------------------------------------------------------- Cartesian Forces: Max 0.016968727 RMS 0.004423682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020245677 RMS 0.002530715 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.81D-07 DEPred=-3.65D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.81D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00012 0.00362 0.00440 0.02334 0.04745 Eigenvalues --- 0.05243 0.05295 0.05539 0.06045 0.06395 Eigenvalues --- 0.08445 0.08653 0.15709 0.15896 0.15971 Eigenvalues --- 0.15997 0.16000 0.16001 0.16013 0.16267 Eigenvalues --- 0.17398 0.24172 0.24670 0.29759 0.29914 Eigenvalues --- 0.31008 0.34019 0.34041 0.34240 0.34315 Eigenvalues --- 0.34370 0.34371 0.34373 0.34446 0.36541 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.60095956D-06. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 Iteration 1 RMS(Cart)= 0.02231284 RMS(Int)= 0.00036333 Iteration 2 RMS(Cart)= 0.00037133 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000191 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79745 0.00001 -0.00010 -0.00022 -0.00033 2.79712 R2 2.79706 0.00002 0.00001 0.00013 0.00013 2.79719 R3 2.79705 0.00001 -0.00006 -0.00012 -0.00018 2.79687 R4 6.00177 -0.02025 -0.00000 0.00000 0.00000 6.00177 R5 2.06203 -0.00000 0.00005 0.00015 0.00020 2.06223 R6 2.06180 -0.00001 -0.00001 -0.00008 -0.00009 2.06170 R7 2.09069 0.00000 0.00001 0.00006 0.00008 2.09077 R8 2.06185 -0.00000 -0.00004 -0.00016 -0.00021 2.06164 R9 2.09076 0.00000 -0.00007 -0.00018 -0.00025 2.09051 R10 2.06211 0.00000 0.00007 0.00021 0.00027 2.06238 R11 2.06191 -0.00000 0.00010 0.00028 0.00038 2.06229 R12 2.06199 -0.00000 -0.00011 -0.00031 -0.00042 2.06157 R13 2.09075 0.00001 0.00001 0.00008 0.00008 2.09083 A1 2.08506 0.00000 -0.00006 -0.00013 -0.00019 2.08486 A2 2.08345 -0.00001 0.00044 0.00095 0.00139 2.08484 A3 1.64215 -0.00000 -0.00001 0.00017 0.00016 1.64231 A4 2.08471 0.00000 -0.00024 -0.00066 -0.00090 2.08381 A5 1.65178 0.00000 -0.00027 -0.00048 -0.00075 1.65103 A6 1.64685 0.00001 -0.00026 -0.00030 -0.00056 1.64629 A7 1.95708 -0.00001 -0.00033 -0.00109 -0.00142 1.95566 A8 1.95954 0.00000 0.00034 0.00107 0.00141 1.96095 A9 1.86189 0.00000 -0.00004 -0.00014 -0.00018 1.86171 A10 1.92805 -0.00000 0.00003 0.00003 0.00006 1.92811 A11 1.87491 -0.00000 -0.00031 -0.00104 -0.00135 1.87356 A12 1.87734 0.00000 0.00031 0.00116 0.00146 1.87880 A13 1.95928 -0.00000 0.00046 0.00125 0.00170 1.96099 A14 1.86153 0.00000 0.00021 0.00055 0.00076 1.86230 A15 1.95775 -0.00000 -0.00056 -0.00155 -0.00210 1.95565 A16 1.87650 0.00000 0.00045 0.00148 0.00194 1.87844 A17 1.92842 -0.00000 -0.00003 -0.00015 -0.00018 1.92823 A18 1.87525 -0.00000 -0.00053 -0.00156 -0.00208 1.87317 A19 1.95899 0.00000 -0.00089 -0.00220 -0.00309 1.95590 A20 1.95863 -0.00000 0.00091 0.00242 0.00333 1.96197 A21 1.86126 0.00000 -0.00007 -0.00031 -0.00039 1.86087 A22 1.92859 -0.00000 0.00001 0.00008 0.00010 1.92869 A23 1.87573 -0.00000 -0.00081 -0.00223 -0.00306 1.87267 A24 1.87545 -0.00000 0.00084 0.00222 0.00306 1.87851 D1 -2.77560 0.00000 0.00481 0.01758 0.02239 -2.75321 D2 -0.59276 -0.00000 0.00486 0.01760 0.02246 -0.57030 D3 1.45956 0.00000 0.00539 0.01952 0.02491 1.48447 D4 0.62791 0.00001 0.00423 0.01700 0.02122 0.64913 D5 2.81075 0.00001 0.00428 0.01702 0.02129 2.83205 D6 -1.42011 0.00001 0.00481 0.01893 0.02374 -1.39637 D7 -1.07087 0.00000 0.00447 0.01711 0.02158 -1.04930 D8 1.11197 0.00000 0.00452 0.01713 0.02165 1.13362 D9 -3.11889 0.00001 0.00506 0.01904 0.02410 -3.09480 D10 2.80474 0.00000 0.00531 0.01952 0.02483 2.82956 D11 -1.42750 0.00001 0.00624 0.02234 0.02859 -1.39891 D12 0.62108 0.00001 0.00543 0.01995 0.02539 0.64646 D13 -0.59896 -0.00000 0.00599 0.02035 0.02634 -0.57263 D14 1.45198 0.00000 0.00693 0.02317 0.03010 1.48208 D15 -2.78262 -0.00000 0.00612 0.02078 0.02690 -2.75573 D16 1.10558 0.00000 0.00549 0.01962 0.02511 1.13069 D17 -3.12666 0.00001 0.00643 0.02245 0.02888 -3.09779 D18 -1.07808 0.00001 0.00562 0.02005 0.02567 -1.05241 D19 -2.79802 -0.00000 0.00905 0.02909 0.03815 -2.75987 D20 -0.61366 0.00000 0.00910 0.02937 0.03846 -0.57519 D21 1.43549 0.00000 0.01057 0.03320 0.04377 1.47926 D22 0.60544 0.00001 0.00845 0.02842 0.03687 0.64231 D23 2.78980 0.00001 0.00849 0.02870 0.03719 2.82699 D24 -1.44424 0.00001 0.00997 0.03253 0.04249 -1.40174 D25 -1.10196 0.00000 0.00895 0.02925 0.03821 -1.06375 D26 1.08240 0.00000 0.00899 0.02953 0.03852 1.12093 D27 3.13155 0.00000 0.01047 0.03336 0.04383 -3.10781 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.068885 0.001800 NO RMS Displacement 0.022312 0.001200 NO Predicted change in Energy=-1.642340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189203 -0.337746 0.115001 2 6 0 -0.036381 -0.060932 1.561007 3 1 0 1.011772 0.015828 1.854922 4 1 0 -0.586458 0.827831 1.873754 5 1 0 -0.466728 -0.927721 2.097267 6 6 0 -1.460305 0.005452 -0.561413 7 1 0 -1.353879 0.051335 -1.646211 8 1 0 -2.173736 -0.807410 -0.328896 9 1 0 -1.889656 0.933601 -0.180264 10 6 0 0.772037 -1.239011 -0.558988 11 1 0 0.803332 -1.072633 -1.637093 12 1 0 1.774028 -1.172151 -0.132743 13 1 0 0.406584 -2.270505 -0.395798 14 17 0 1.302434 2.318356 -0.783397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480174 0.000000 3 H 2.143521 1.091285 0.000000 4 H 2.146997 1.091007 1.792775 0.000000 5 H 2.086737 1.106390 1.770587 1.773769 0.000000 6 C 1.480210 2.556684 3.456870 2.714766 2.987740 7 H 2.147026 3.469100 4.225577 3.685381 3.969788 8 H 2.087104 2.949110 3.948955 3.169405 2.968942 9 H 2.143605 2.730521 3.660952 2.434851 3.267475 10 C 1.480041 2.556518 2.731127 3.469233 2.947394 11 H 2.143599 3.457817 3.663654 4.227213 3.947088 12 H 2.147529 2.716831 2.437855 3.687526 3.170753 13 H 2.086010 2.984546 3.264860 3.966950 2.963295 14 Cl 3.176000 3.598564 3.513808 3.584694 4.686703 6 7 8 9 10 6 C 0.000000 7 H 1.090972 0.000000 8 H 1.106251 1.773394 0.000000 9 H 1.091365 1.792890 1.770286 0.000000 10 C 2.555787 2.714142 2.986101 3.456629 0.000000 11 H 2.728261 2.432477 3.262615 3.660534 1.091317 12 H 3.468633 3.683925 3.969427 4.225994 1.090936 13 H 2.948336 3.170758 2.967015 3.947844 1.106420 14 Cl 3.609921 3.597198 4.696886 3.531396 3.603685 11 12 13 14 11 H 0.000000 12 H 1.793104 0.000000 13 H 1.770062 1.773550 0.000000 14 Cl 3.532238 3.581814 4.691527 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4142629 1.7148318 1.7145769 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.1473310160 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.189203 -0.337746 0.115001 2 C 2 1.9255 1.100 -0.036381 -0.060932 1.561007 3 H 3 1.4430 1.100 1.011772 0.015828 1.854922 4 H 4 1.4430 1.100 -0.586458 0.827831 1.873754 5 H 5 1.4430 1.100 -0.466728 -0.927721 2.097267 6 C 6 1.9255 1.100 -1.460305 0.005452 -0.561413 7 H 7 1.4430 1.100 -1.353879 0.051335 -1.646211 8 H 8 1.4430 1.100 -2.173736 -0.807410 -0.328896 9 H 9 1.4430 1.100 -1.889656 0.933601 -0.180264 10 C 10 1.9255 1.100 0.772037 -1.239011 -0.558988 11 H 11 1.4430 1.100 0.803332 -1.072633 -1.637093 12 H 12 1.4430 1.100 1.774028 -1.172151 -0.132743 13 H 13 1.4430 1.100 0.406584 -2.270505 -0.395798 14 Cl 14 1.9735 1.100 1.302434 2.318356 -0.783397 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.18D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000625 -0.000489 -0.000367 Rot= 1.000000 0.000445 -0.000189 -0.000438 Ang= 0.07 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4509228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1208. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 677 518. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1208. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 924 621. Error on total polarization charges = 0.00640 SCF Done: E(RB3LYP) = -617.998316389 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009572149 0.017088224 -0.005833802 2 6 -0.000073044 -0.000059318 0.000063024 3 1 0.000003853 0.000005539 -0.000025673 4 1 0.000025456 -0.000022286 0.000007274 5 1 0.000041860 -0.000042013 0.000010939 6 6 -0.000035226 0.000001559 -0.000017270 7 1 0.000004987 0.000010823 0.000008383 8 1 -0.000031530 -0.000010002 0.000028528 9 1 0.000003921 0.000007874 0.000000760 10 6 -0.000080827 -0.000091321 -0.000041593 11 1 0.000005649 -0.000002242 -0.000003650 12 1 0.000007051 0.000000284 0.000011618 13 1 0.000039332 -0.000028509 0.000032989 14 17 -0.009483632 -0.016858610 0.005758474 ------------------------------------------------------------------- Cartesian Forces: Max 0.017088224 RMS 0.004432083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020181903 RMS 0.002522909 Search for a local minimum. Step number 5 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.53D-06 DEPred=-1.64D-06 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 5.0454D-01 4.7873D-01 Trust test= 9.31D-01 RLast= 1.60D-01 DXMaxT set to 4.79D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00013 0.00360 0.00456 0.02242 0.04744 Eigenvalues --- 0.05247 0.05297 0.05548 0.06043 0.06491 Eigenvalues --- 0.08438 0.09033 0.15710 0.15891 0.15971 Eigenvalues --- 0.15997 0.16000 0.16006 0.16023 0.16343 Eigenvalues --- 0.17487 0.24181 0.25126 0.29777 0.29953 Eigenvalues --- 0.31200 0.34024 0.34036 0.34227 0.34315 Eigenvalues --- 0.34370 0.34373 0.34375 0.34464 0.36593 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.06437485D-06. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.95486 0.04514 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00141559 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79712 0.00003 0.00001 0.00001 0.00003 2.79715 R2 2.79719 0.00004 -0.00001 -0.00004 -0.00005 2.79715 R3 2.79687 0.00005 0.00001 0.00003 0.00004 2.79691 R4 6.00177 -0.02018 0.00000 0.00000 0.00000 6.00177 R5 2.06223 -0.00000 -0.00001 0.00001 0.00000 2.06223 R6 2.06170 -0.00002 0.00000 -0.00001 -0.00000 2.06170 R7 2.09077 0.00001 -0.00000 -0.00001 -0.00001 2.09076 R8 2.06164 -0.00000 0.00001 0.00002 0.00003 2.06167 R9 2.09051 0.00004 0.00001 0.00005 0.00006 2.09058 R10 2.06238 -0.00000 -0.00001 0.00001 -0.00000 2.06238 R11 2.06229 -0.00000 -0.00002 0.00002 -0.00000 2.06229 R12 2.06157 0.00002 0.00002 0.00005 0.00007 2.06164 R13 2.09083 0.00002 -0.00000 0.00000 -0.00000 2.09083 A1 2.08486 0.00005 0.00001 0.00007 0.00008 2.08495 A2 2.08484 -0.00010 -0.00006 -0.00021 -0.00027 2.08456 A3 1.64231 -0.00002 -0.00001 -0.00024 -0.00024 1.64206 A4 2.08381 0.00005 0.00004 0.00012 0.00016 2.08397 A5 1.65103 -0.00000 0.00003 -0.00002 0.00001 1.65104 A6 1.64629 0.00006 0.00003 0.00033 0.00036 1.64664 A7 1.95566 -0.00004 0.00006 -0.00020 -0.00014 1.95552 A8 1.96095 0.00002 -0.00006 0.00012 0.00006 1.96101 A9 1.86171 0.00002 0.00001 0.00006 0.00007 1.86179 A10 1.92811 0.00000 -0.00000 -0.00005 -0.00005 1.92806 A11 1.87356 -0.00000 0.00006 -0.00005 0.00001 1.87356 A12 1.87880 0.00001 -0.00007 0.00013 0.00007 1.87886 A13 1.96099 -0.00001 -0.00008 0.00001 -0.00007 1.96092 A14 1.86230 0.00000 -0.00003 -0.00004 -0.00007 1.86222 A15 1.95565 0.00000 0.00009 -0.00003 0.00006 1.95571 A16 1.87844 0.00001 -0.00009 0.00006 -0.00003 1.87840 A17 1.92823 -0.00000 0.00001 0.00002 0.00003 1.92826 A18 1.87317 -0.00001 0.00009 -0.00002 0.00008 1.87324 A19 1.95590 0.00003 0.00014 0.00011 0.00025 1.95615 A20 1.96197 -0.00003 -0.00015 -0.00014 -0.00029 1.96168 A21 1.86087 0.00003 0.00002 0.00007 0.00009 1.86095 A22 1.92869 0.00000 -0.00000 0.00002 0.00001 1.92870 A23 1.87267 0.00000 0.00014 0.00013 0.00027 1.87294 A24 1.87851 -0.00003 -0.00014 -0.00018 -0.00032 1.87819 D1 -2.75321 0.00001 -0.00101 0.00158 0.00057 -2.75264 D2 -0.57030 -0.00001 -0.00101 0.00145 0.00044 -0.56986 D3 1.48447 0.00002 -0.00112 0.00172 0.00060 1.48507 D4 0.64913 0.00004 -0.00096 0.00165 0.00069 0.64983 D5 2.83205 0.00002 -0.00096 0.00152 0.00056 2.83261 D6 -1.39637 0.00005 -0.00107 0.00179 0.00072 -1.39566 D7 -1.04930 -0.00000 -0.00097 0.00144 0.00046 -1.04883 D8 1.13362 -0.00002 -0.00098 0.00130 0.00033 1.13395 D9 -3.09480 0.00001 -0.00109 0.00157 0.00048 -3.09432 D10 2.82956 0.00001 -0.00112 0.00108 -0.00004 2.82953 D11 -1.39891 0.00002 -0.00129 0.00113 -0.00016 -1.39907 D12 0.64646 0.00002 -0.00115 0.00107 -0.00007 0.64639 D13 -0.57263 -0.00004 -0.00119 0.00097 -0.00022 -0.57285 D14 1.48208 -0.00003 -0.00136 0.00102 -0.00034 1.48174 D15 -2.75573 -0.00003 -0.00121 0.00096 -0.00026 -2.75598 D16 1.13069 0.00003 -0.00113 0.00136 0.00022 1.13092 D17 -3.09779 0.00004 -0.00130 0.00141 0.00010 -3.09768 D18 -1.05241 0.00004 -0.00116 0.00135 0.00019 -1.05222 D19 -2.75987 -0.00001 -0.00172 -0.00155 -0.00327 -2.76315 D20 -0.57519 -0.00001 -0.00174 -0.00155 -0.00329 -0.57848 D21 1.47926 -0.00004 -0.00198 -0.00181 -0.00378 1.47547 D22 0.64231 0.00002 -0.00166 -0.00148 -0.00314 0.63917 D23 2.82699 0.00002 -0.00168 -0.00148 -0.00316 2.82383 D24 -1.40174 -0.00001 -0.00192 -0.00173 -0.00365 -1.40540 D25 -1.06375 -0.00002 -0.00172 -0.00167 -0.00339 -1.06714 D26 1.12093 -0.00002 -0.00174 -0.00167 -0.00340 1.11752 D27 -3.10781 -0.00005 -0.00198 -0.00192 -0.00390 -3.11171 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005870 0.001800 NO RMS Displacement 0.001416 0.001200 NO Predicted change in Energy=-3.285764D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189343 -0.337677 0.114770 2 6 0 -0.036513 -0.061256 1.560866 3 1 0 1.011677 0.015726 1.854594 4 1 0 -0.586727 0.827299 1.873956 5 1 0 -0.466505 -0.928322 2.096954 6 6 0 -1.460269 0.005943 -0.561706 7 1 0 -1.353625 0.052060 -1.646490 8 1 0 -2.173821 -0.806958 -0.329538 9 1 0 -1.889551 0.934057 -0.180398 10 6 0 0.771830 -1.239187 -0.559027 11 1 0 0.801265 -1.075178 -1.637547 12 1 0 1.774406 -1.170031 -0.134432 13 1 0 0.408257 -2.270842 -0.392692 14 17 0 1.302758 2.318659 -0.782165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480189 0.000000 3 H 2.143439 1.091286 0.000000 4 H 2.147049 1.091004 1.792741 0.000000 5 H 2.086800 1.106384 1.770590 1.773805 0.000000 6 C 1.480186 2.556738 3.456750 2.714803 2.988125 7 H 2.146971 3.469114 4.225347 3.685467 3.970076 8 H 2.087053 2.949200 3.949005 3.169392 2.969431 9 H 2.143628 2.730640 3.660826 2.434978 3.268004 10 C 1.480060 2.556343 2.730916 3.469214 2.946922 11 H 2.143789 3.458289 3.664614 4.228073 3.946557 12 H 2.147376 2.717139 2.438032 3.687533 3.171622 13 H 2.086090 2.982697 3.262331 3.965623 2.960728 14 Cl 3.176000 3.598255 3.512937 3.584590 4.686417 6 7 8 9 10 6 C 0.000000 7 H 1.090988 0.000000 8 H 1.106285 1.773414 0.000000 9 H 1.091364 1.792920 1.770363 0.000000 10 C 2.555900 2.714305 2.986026 3.456776 0.000000 11 H 2.727782 2.431933 3.260977 3.660711 1.091316 12 H 3.468227 3.682987 3.969683 4.225385 1.090972 13 H 2.950204 3.173658 2.968851 3.949224 1.106420 14 Cl 3.609928 3.597346 4.696909 3.531301 3.604156 11 12 13 14 11 H 0.000000 12 H 1.793141 0.000000 13 H 1.770235 1.773371 0.000000 14 Cl 3.535719 3.579521 4.692051 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4142764 1.7147699 1.7145533 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.1459771681 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.189343 -0.337677 0.114770 2 C 2 1.9255 1.100 -0.036513 -0.061256 1.560866 3 H 3 1.4430 1.100 1.011677 0.015726 1.854594 4 H 4 1.4430 1.100 -0.586727 0.827299 1.873956 5 H 5 1.4430 1.100 -0.466505 -0.928322 2.096954 6 C 6 1.9255 1.100 -1.460269 0.005943 -0.561706 7 H 7 1.4430 1.100 -1.353625 0.052060 -1.646490 8 H 8 1.4430 1.100 -2.173821 -0.806958 -0.329538 9 H 9 1.4430 1.100 -1.889551 0.934057 -0.180398 10 C 10 1.9255 1.100 0.771830 -1.239187 -0.559027 11 H 11 1.4430 1.100 0.801265 -1.075178 -1.637547 12 H 12 1.4430 1.100 1.774406 -1.170031 -0.134432 13 H 13 1.4430 1.100 0.408257 -2.270842 -0.392692 14 Cl 14 1.9735 1.100 1.302758 2.318659 -0.782165 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.18D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000009 0.000145 0.000263 Rot= 1.000000 -0.000138 0.000081 0.000036 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4516587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 529. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1225 1083. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 529. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 712 677. Error on total polarization charges = 0.00639 SCF Done: E(RB3LYP) = -617.998316981 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009571085 0.017063999 -0.005813226 2 6 -0.000070034 -0.000048125 0.000064924 3 1 0.000002507 0.000003530 -0.000017431 4 1 0.000025117 -0.000022317 0.000003814 5 1 0.000041331 -0.000040423 0.000007404 6 6 -0.000035160 -0.000012764 -0.000032332 7 1 -0.000001405 0.000012318 0.000017916 8 1 -0.000023399 0.000003700 0.000026030 9 1 0.000002001 0.000003690 0.000005012 10 6 -0.000060659 -0.000073549 -0.000046504 11 1 0.000008061 -0.000002835 0.000008152 12 1 -0.000002034 -0.000000699 0.000003969 13 1 0.000028636 -0.000020739 0.000025593 14 17 -0.009486049 -0.016865787 0.005746679 ------------------------------------------------------------------- Cartesian Forces: Max 0.017063999 RMS 0.004429547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020185685 RMS 0.002523333 Search for a local minimum. Step number 6 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.92D-07 DEPred=-3.29D-07 R= 1.80D+00 Trust test= 1.80D+00 RLast= 1.05D-02 DXMaxT set to 4.79D-01 ITU= 0 1 0 0 1 0 Eigenvalues --- 0.00013 0.00118 0.00399 0.01811 0.04737 Eigenvalues --- 0.05167 0.05269 0.05513 0.05664 0.06064 Eigenvalues --- 0.07688 0.08471 0.15714 0.15878 0.15899 Eigenvalues --- 0.15998 0.16000 0.16008 0.16089 0.16164 Eigenvalues --- 0.17431 0.23483 0.24203 0.29640 0.29919 Eigenvalues --- 0.30106 0.34017 0.34051 0.34308 0.34310 Eigenvalues --- 0.34355 0.34371 0.34380 0.34773 0.36292 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-7.46478154D-06. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 2 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: -0.73659 1.73659 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02397653 RMS(Int)= 0.00043054 Iteration 2 RMS(Cart)= 0.00044132 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000185 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79715 0.00004 -0.00005 0.00014 0.00009 2.79724 R2 2.79715 0.00004 0.00008 -0.00040 -0.00032 2.79683 R3 2.79691 0.00005 -0.00006 0.00022 0.00016 2.79707 R4 6.00177 -0.02019 0.00000 0.00000 0.00000 6.00177 R5 2.06223 -0.00000 -0.00001 0.00034 0.00034 2.06257 R6 2.06170 -0.00002 0.00001 -0.00026 -0.00025 2.06145 R7 2.09076 0.00001 0.00002 -0.00006 -0.00005 2.09072 R8 2.06167 -0.00001 -0.00005 -0.00002 -0.00007 2.06160 R9 2.09058 0.00002 -0.00011 0.00040 0.00029 2.09086 R10 2.06238 -0.00000 0.00000 0.00035 0.00035 2.06273 R11 2.06229 -0.00002 0.00000 0.00033 0.00033 2.06262 R12 2.06164 0.00000 -0.00012 0.00027 0.00015 2.06179 R13 2.09083 0.00002 0.00000 0.00006 0.00007 2.09090 A1 2.08495 0.00003 -0.00015 0.00078 0.00063 2.08558 A2 2.08456 -0.00008 0.00048 -0.00196 -0.00149 2.08307 A3 1.64206 -0.00002 0.00042 -0.00334 -0.00291 1.63915 A4 2.08397 0.00004 -0.00027 0.00102 0.00075 2.08472 A5 1.65104 0.00000 -0.00002 -0.00057 -0.00060 1.65044 A6 1.64664 0.00005 -0.00062 0.00454 0.00392 1.65057 A7 1.95552 -0.00003 0.00024 -0.00390 -0.00367 1.95186 A8 1.96101 0.00001 -0.00010 0.00279 0.00269 1.96370 A9 1.86179 0.00002 -0.00012 0.00074 0.00061 1.86240 A10 1.92806 -0.00000 0.00009 -0.00079 -0.00070 1.92736 A11 1.87356 -0.00001 -0.00001 -0.00199 -0.00201 1.87155 A12 1.87886 0.00001 -0.00011 0.00331 0.00319 1.88205 A13 1.96092 -0.00000 0.00012 0.00190 0.00202 1.96294 A14 1.86222 0.00000 0.00012 -0.00000 0.00012 1.86234 A15 1.95571 0.00000 -0.00011 -0.00232 -0.00243 1.95328 A16 1.87840 0.00001 0.00006 0.00242 0.00247 1.88088 A17 1.92826 -0.00000 -0.00005 0.00020 0.00015 1.92842 A18 1.87324 -0.00001 -0.00014 -0.00221 -0.00235 1.87089 A19 1.95615 0.00003 -0.00043 -0.00064 -0.00107 1.95508 A20 1.96168 -0.00003 0.00050 0.00070 0.00120 1.96288 A21 1.86095 0.00001 -0.00015 0.00036 0.00021 1.86116 A22 1.92870 -0.00000 -0.00002 0.00023 0.00021 1.92891 A23 1.87294 0.00000 -0.00046 -0.00048 -0.00095 1.87199 A24 1.87819 -0.00002 0.00056 -0.00021 0.00034 1.87853 D1 -2.75264 0.00001 -0.00100 0.04125 0.04025 -2.71239 D2 -0.56986 -0.00001 -0.00076 0.03931 0.03854 -0.53132 D3 1.48507 0.00002 -0.00103 0.04533 0.04430 1.52937 D4 0.64983 0.00003 -0.00120 0.04181 0.04060 0.69043 D5 2.83261 0.00001 -0.00097 0.03986 0.03889 2.87150 D6 -1.39566 0.00005 -0.00124 0.04589 0.04465 -1.35100 D7 -1.04883 0.00000 -0.00080 0.03876 0.03796 -1.01087 D8 1.13395 -0.00002 -0.00057 0.03682 0.03625 1.17020 D9 -3.09432 0.00002 -0.00084 0.04285 0.04201 -3.05230 D10 2.82953 0.00001 0.00007 0.03562 0.03568 2.86521 D11 -1.39907 0.00002 0.00027 0.03962 0.03990 -1.35918 D12 0.64639 0.00001 0.00013 0.03568 0.03581 0.68220 D13 -0.57285 -0.00003 0.00039 0.03461 0.03500 -0.53785 D14 1.48174 -0.00002 0.00059 0.03861 0.03921 1.52094 D15 -2.75598 -0.00003 0.00045 0.03467 0.03512 -2.72086 D16 1.13092 0.00003 -0.00039 0.03970 0.03931 1.17023 D17 -3.09768 0.00004 -0.00018 0.04370 0.04352 -3.05416 D18 -1.05222 0.00003 -0.00033 0.03976 0.03944 -1.01278 D19 -2.76315 -0.00001 0.00569 0.00699 0.01268 -2.75047 D20 -0.57848 -0.00001 0.00571 0.00735 0.01306 -0.56542 D21 1.47547 -0.00004 0.00657 0.00771 0.01428 1.48975 D22 0.63917 0.00002 0.00546 0.00759 0.01305 0.65222 D23 2.82383 0.00002 0.00548 0.00795 0.01343 2.83727 D24 -1.40540 -0.00001 0.00634 0.00830 0.01465 -1.39075 D25 -1.06714 -0.00002 0.00589 0.00546 0.01135 -1.05579 D26 1.11752 -0.00001 0.00591 0.00582 0.01173 1.12926 D27 -3.11171 -0.00004 0.00677 0.00618 0.01295 -3.09876 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.072640 0.001800 NO RMS Displacement 0.023977 0.001200 NO Predicted change in Energy=-3.642603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190127 -0.337849 0.113313 2 6 0 -0.038464 -0.062936 1.559866 3 1 0 1.009242 0.051342 1.843673 4 1 0 -0.617245 0.803320 1.883306 5 1 0 -0.428065 -0.949618 2.094692 6 6 0 -1.459188 0.008214 -0.565051 7 1 0 -1.361313 0.020472 -1.651532 8 1 0 -2.186984 -0.782067 -0.300525 9 1 0 -1.867168 0.955397 -0.207453 10 6 0 0.771090 -1.241152 -0.558203 11 1 0 0.811888 -1.067712 -1.635055 12 1 0 1.770207 -1.184235 -0.123556 13 1 0 0.397395 -2.271345 -0.405578 14 17 0 1.302573 2.322462 -0.770750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480235 0.000000 3 H 2.141052 1.091464 0.000000 4 H 2.148854 1.090871 1.792345 0.000000 5 H 2.087281 1.106360 1.769402 1.775743 0.000000 6 C 1.480017 2.557106 3.449196 2.708415 3.009134 7 H 2.148196 3.474185 4.223380 3.696156 3.980731 8 H 2.087110 2.931611 3.938022 3.121963 2.976397 9 H 2.141924 2.739448 3.646664 2.440636 3.316620 10 C 1.480144 2.555345 2.737930 3.473946 2.925887 11 H 2.143251 3.455459 3.659614 4.233444 3.932231 12 H 2.148345 2.713395 2.444526 3.698351 3.131784 13 H 2.086346 2.988314 3.290648 3.965105 2.946133 14 Cl 3.176000 3.594478 3.475519 3.610749 4.681065 6 7 8 9 10 6 C 0.000000 7 H 1.090949 0.000000 8 H 1.106438 1.775111 0.000000 9 H 1.091550 1.793137 1.769103 0.000000 10 C 2.556384 2.708174 3.004556 3.450834 0.000000 11 H 2.731357 2.430477 3.294813 3.648062 1.091493 12 H 3.470711 3.686793 3.981509 4.220848 1.091050 13 H 2.944269 3.146089 2.984628 3.947070 1.106454 14 Cl 3.609069 3.629219 4.694275 3.497632 3.609292 11 12 13 14 11 H 0.000000 12 H 1.793483 0.000000 13 H 1.769788 1.773685 0.000000 14 Cl 3.532857 3.596451 4.696356 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4144415 1.7148765 1.7142960 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.1465425468 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.190127 -0.337849 0.113313 2 C 2 1.9255 1.100 -0.038464 -0.062936 1.559866 3 H 3 1.4430 1.100 1.009242 0.051342 1.843673 4 H 4 1.4430 1.100 -0.617245 0.803320 1.883306 5 H 5 1.4430 1.100 -0.428065 -0.949618 2.094692 6 C 6 1.9255 1.100 -1.459188 0.008214 -0.565051 7 H 7 1.4430 1.100 -1.361313 0.020472 -1.651532 8 H 8 1.4430 1.100 -2.186984 -0.782067 -0.300525 9 H 9 1.4430 1.100 -1.867168 0.955397 -0.207453 10 C 10 1.9255 1.100 0.771090 -1.241152 -0.558203 11 H 11 1.4430 1.100 0.811888 -1.067712 -1.635055 12 H 12 1.4430 1.100 1.770207 -1.184235 -0.123556 13 H 13 1.4430 1.100 0.397395 -2.271345 -0.405578 14 Cl 14 1.9735 1.100 1.302573 2.322462 -0.770750 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.16D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000836 0.001130 0.002878 Rot= 0.999999 -0.001165 0.000805 -0.000126 Ang= -0.16 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4472523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1218 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1218 1163. Error on total polarization charges = 0.00628 SCF Done: E(RB3LYP) = -617.998321433 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009545924 0.016906767 -0.005691347 2 6 -0.000100294 -0.000054571 0.000095661 3 1 0.000009916 -0.000024062 0.000024011 4 1 0.000006867 -0.000012131 -0.000010992 5 1 0.000037958 0.000016071 -0.000014768 6 6 -0.000033791 -0.000079051 -0.000087765 7 1 -0.000030489 0.000025233 0.000049777 8 1 0.000031621 0.000057431 0.000009046 9 1 -0.000009639 -0.000008393 0.000028797 10 6 0.000025836 -0.000010582 -0.000075305 11 1 0.000028662 -0.000000028 0.000066771 12 1 -0.000049985 0.000007081 -0.000024240 13 1 -0.000029516 0.000033841 -0.000005364 14 17 -0.009433070 -0.016857605 0.005635719 ------------------------------------------------------------------- Cartesian Forces: Max 0.016906767 RMS 0.004403313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020122669 RMS 0.002515496 Search for a local minimum. Step number 7 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.45D-06 DEPred=-3.64D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 8.0512D-01 5.1530D-01 Trust test= 1.22D+00 RLast= 1.72D-01 DXMaxT set to 5.15D-01 ITU= 1 0 1 0 0 1 0 Eigenvalues --- 0.00005 0.00110 0.00402 0.02381 0.04729 Eigenvalues --- 0.05191 0.05271 0.05495 0.05687 0.06113 Eigenvalues --- 0.07668 0.08656 0.15718 0.15862 0.15902 Eigenvalues --- 0.15996 0.16002 0.16020 0.16087 0.16502 Eigenvalues --- 0.17364 0.23487 0.24374 0.29670 0.30087 Eigenvalues --- 0.30610 0.34023 0.34045 0.34310 0.34316 Eigenvalues --- 0.34356 0.34371 0.34381 0.35978 0.36361 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.83D-05 Eigenvector: D17 D14 D11 D3 D6 1 0.22389 0.21561 0.21427 0.20949 0.20850 D9 D18 D21 D16 D24 1 0.20235 0.19939 0.19912 0.19846 0.19796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.07505506D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 0.85130 -2.00000 2.14870 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01116798 RMS(Int)= 0.00008417 Iteration 2 RMS(Cart)= 0.00008603 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79724 0.00008 -0.00007 0.00019 0.00011 2.79735 R2 2.79683 0.00003 0.00015 -0.00013 0.00001 2.79684 R3 2.79707 -0.00002 -0.00010 -0.00003 -0.00013 2.79694 R4 6.00177 -0.02012 -0.00000 0.00000 0.00000 6.00177 R5 2.06257 0.00002 -0.00006 0.00025 0.00019 2.06276 R6 2.06145 -0.00001 0.00005 -0.00013 -0.00008 2.06137 R7 2.09072 -0.00005 0.00003 -0.00018 -0.00015 2.09057 R8 2.06160 -0.00005 -0.00005 -0.00014 -0.00019 2.06140 R9 2.09086 -0.00005 -0.00018 0.00004 -0.00014 2.09072 R10 2.06273 -0.00000 -0.00005 0.00021 0.00016 2.06289 R11 2.06262 -0.00007 -0.00005 0.00006 0.00002 2.06264 R12 2.06179 -0.00005 -0.00017 -0.00005 -0.00022 2.06157 R13 2.09090 -0.00002 -0.00001 -0.00002 -0.00003 2.09087 A1 2.08558 -0.00006 -0.00027 0.00004 -0.00023 2.08535 A2 2.08307 0.00004 0.00081 -0.00066 0.00015 2.08323 A3 1.63915 -0.00000 0.00096 -0.00134 -0.00039 1.63876 A4 2.08472 0.00002 -0.00045 0.00038 -0.00007 2.08465 A5 1.65044 0.00004 0.00006 0.00016 0.00022 1.65066 A6 1.65057 -0.00001 -0.00135 0.00207 0.00072 1.65129 A7 1.95186 0.00002 0.00084 -0.00202 -0.00118 1.95067 A8 1.96370 -0.00003 -0.00053 0.00139 0.00086 1.96456 A9 1.86240 0.00003 -0.00024 0.00047 0.00022 1.86262 A10 1.92736 0.00000 0.00022 -0.00034 -0.00012 1.92724 A11 1.87155 -0.00003 0.00028 -0.00128 -0.00100 1.87055 A12 1.88205 0.00001 -0.00061 0.00184 0.00123 1.88328 A13 1.96294 0.00006 -0.00016 0.00156 0.00140 1.96434 A14 1.86234 -0.00003 0.00014 -0.00026 -0.00012 1.86222 A15 1.95328 -0.00002 0.00022 -0.00144 -0.00122 1.95206 A16 1.88088 -0.00000 -0.00030 0.00147 0.00117 1.88205 A17 1.92842 -0.00001 -0.00008 0.00017 0.00008 1.92850 A18 1.87089 -0.00001 0.00018 -0.00154 -0.00136 1.86953 A19 1.95508 0.00004 -0.00037 -0.00052 -0.00090 1.95418 A20 1.96288 -0.00001 0.00044 0.00071 0.00114 1.96402 A21 1.86116 -0.00006 -0.00022 -0.00026 -0.00047 1.86069 A22 1.92891 -0.00002 -0.00006 0.00007 0.00001 1.92893 A23 1.87199 0.00001 -0.00043 -0.00053 -0.00097 1.87103 A24 1.87853 0.00003 0.00064 0.00051 0.00115 1.87968 D1 -2.71239 -0.00002 -0.00722 0.02148 0.01426 -2.69813 D2 -0.53132 -0.00002 -0.00668 0.02052 0.01384 -0.51747 D3 1.52937 -0.00001 -0.00787 0.02384 0.01597 1.54533 D4 0.69043 0.00000 -0.00753 0.02242 0.01489 0.70532 D5 2.87150 -0.00000 -0.00698 0.02146 0.01447 2.88597 D6 -1.35100 0.00001 -0.00818 0.02478 0.01660 -1.33440 D7 -1.01087 0.00002 -0.00664 0.02090 0.01426 -0.99661 D8 1.17020 0.00001 -0.00609 0.01994 0.01384 1.18404 D9 -3.05230 0.00002 -0.00729 0.02325 0.01597 -3.03634 D10 2.86521 0.00001 -0.00523 0.02034 0.01511 2.88032 D11 -1.35918 0.00003 -0.00559 0.02284 0.01724 -1.34193 D12 0.68220 -0.00001 -0.00517 0.02004 0.01487 0.69707 D13 -0.53785 -0.00001 -0.00473 0.01924 0.01451 -0.52334 D14 1.52094 0.00001 -0.00509 0.02174 0.01665 1.53759 D15 -2.72086 -0.00003 -0.00467 0.01894 0.01427 -2.70659 D16 1.17023 0.00000 -0.00632 0.02179 0.01547 1.18569 D17 -3.05416 0.00002 -0.00669 0.02429 0.01760 -3.03656 D18 -1.01278 -0.00002 -0.00627 0.02149 0.01522 -0.99756 D19 -2.75047 -0.00000 0.00515 0.00911 0.01426 -2.73621 D20 -0.56542 -0.00000 0.00512 0.00934 0.01446 -0.55096 D21 1.48975 -0.00001 0.00601 0.01019 0.01619 1.50594 D22 0.65222 0.00003 0.00482 0.01010 0.01491 0.66713 D23 2.83727 0.00003 0.00479 0.01033 0.01512 2.85238 D24 -1.39075 0.00002 0.00567 0.01118 0.01685 -1.37390 D25 -1.05579 -0.00001 0.00560 0.00865 0.01425 -1.04154 D26 1.12926 -0.00001 0.00557 0.00888 0.01445 1.14371 D27 -3.09876 -0.00002 0.00645 0.00973 0.01619 -3.08257 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028660 0.001800 NO RMS Displacement 0.011168 0.001200 NO Predicted change in Energy=-9.343807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189875 -0.337881 0.113085 2 6 0 -0.038995 -0.062713 1.559733 3 1 0 1.008033 0.066050 1.840215 4 1 0 -0.628788 0.794810 1.886386 5 1 0 -0.412899 -0.956154 2.094352 6 6 0 -1.458904 0.007665 -0.565615 7 1 0 -1.366039 0.005558 -1.652501 8 1 0 -2.191435 -0.773104 -0.286629 9 1 0 -1.858634 0.962161 -0.218017 10 6 0 0.771414 -1.241413 -0.557870 11 1 0 0.822591 -1.057714 -1.632584 12 1 0 1.767097 -1.196184 -0.114351 13 1 0 0.388033 -2.270059 -0.419622 14 17 0 1.302240 2.323270 -0.769436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480295 0.000000 3 H 2.140355 1.091566 0.000000 4 H 2.149473 1.090828 1.792319 0.000000 5 H 2.087443 1.106282 1.768766 1.776439 0.000000 6 C 1.480024 2.556991 3.446332 2.705735 3.016372 7 H 2.149094 3.476227 4.223616 3.700024 3.984002 8 H 2.086967 2.923475 3.932459 3.101969 2.977544 9 H 2.141143 2.742599 3.641031 2.443162 3.334236 10 C 1.480077 2.555453 2.741580 3.475797 2.918605 11 H 2.142570 3.453005 3.654800 4.233379 3.927697 12 H 2.148988 2.710956 2.447395 3.702334 3.112614 13 H 2.085921 2.995426 3.308878 3.968001 2.947526 14 Cl 3.176000 3.594002 3.462928 3.621940 4.679488 6 7 8 9 10 6 C 0.000000 7 H 1.090848 0.000000 8 H 1.106361 1.775726 0.000000 9 H 1.091636 1.793177 1.768222 0.000000 10 C 2.556282 2.705894 3.011870 3.447955 0.000000 11 H 2.734717 2.433320 3.313148 3.642782 1.091501 12 H 3.472747 3.691426 3.984802 4.220796 1.090934 13 H 2.936072 3.126530 2.985334 3.941497 1.106438 14 Cl 3.609360 3.642980 4.693229 3.485369 3.610194 11 12 13 14 11 H 0.000000 12 H 1.793403 0.000000 13 H 1.769151 1.774321 0.000000 14 Cl 3.522235 3.609956 4.696468 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4145913 1.7146940 1.7141782 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.1462589704 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.189875 -0.337881 0.113085 2 C 2 1.9255 1.100 -0.038995 -0.062713 1.559733 3 H 3 1.4430 1.100 1.008033 0.066050 1.840215 4 H 4 1.4430 1.100 -0.628788 0.794810 1.886386 5 H 5 1.4430 1.100 -0.412899 -0.956154 2.094352 6 C 6 1.9255 1.100 -1.458904 0.007665 -0.565615 7 H 7 1.4430 1.100 -1.366039 0.005558 -1.652501 8 H 8 1.4430 1.100 -2.191435 -0.773104 -0.286629 9 H 9 1.4430 1.100 -1.858634 0.962161 -0.218017 10 C 10 1.9255 1.100 0.771414 -1.241413 -0.557870 11 H 11 1.4430 1.100 0.822591 -1.057714 -1.632584 12 H 12 1.4430 1.100 1.767097 -1.196184 -0.114351 13 H 13 1.4430 1.100 0.388033 -2.270059 -0.419622 14 Cl 14 1.9735 1.100 1.302240 2.323270 -0.769436 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.15D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000023 0.000192 0.000337 Rot= 1.000000 -0.000107 0.000133 -0.000105 Ang= -0.02 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4509228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1199. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 829 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1199. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 675 465. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -617.998322687 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009478125 0.016892446 -0.005653080 2 6 -0.000059539 -0.000053809 0.000051157 3 1 0.000005204 -0.000024282 0.000007831 4 1 -0.000004524 -0.000006800 -0.000003417 5 1 0.000017830 0.000005444 -0.000009558 6 6 -0.000027125 -0.000054929 0.000004045 7 1 -0.000003332 0.000018323 0.000001389 8 1 0.000008629 0.000028264 0.000000406 9 1 0.000002975 0.000002638 0.000009884 10 6 0.000003229 -0.000012805 -0.000022329 11 1 0.000020933 0.000021312 0.000016793 12 1 -0.000008928 0.000011626 0.000000493 13 1 -0.000019780 0.000005732 -0.000017228 14 17 -0.009413700 -0.016833161 0.005613615 ------------------------------------------------------------------- Cartesian Forces: Max 0.016892446 RMS 0.004393314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020086933 RMS 0.002510906 Search for a local minimum. Step number 8 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.25D-06 DEPred=-9.34D-07 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 8.6664D-01 2.3860D-01 Trust test= 1.34D+00 RLast= 7.95D-02 DXMaxT set to 5.15D-01 ITU= 1 1 0 1 0 0 1 0 Eigenvalues --- -0.01450 0.00006 0.00112 0.00487 0.03166 Eigenvalues --- 0.04879 0.05258 0.05354 0.05540 0.05901 Eigenvalues --- 0.07649 0.07961 0.10709 0.15661 0.15825 Eigenvalues --- 0.15911 0.15982 0.15997 0.16012 0.16102 Eigenvalues --- 0.17067 0.22012 0.23874 0.27314 0.29753 Eigenvalues --- 0.30079 0.31595 0.33962 0.34048 0.34311 Eigenvalues --- 0.34330 0.34355 0.34369 0.34376 0.36236 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 2 is 6.08D-05 Eigenvector: D6 D24 D11 D9 D23 1 0.23549 0.22858 0.22060 0.21629 0.21364 D17 D4 D5 D22 D27 1 0.21362 0.20994 0.20391 0.20340 0.20173 Use linear search instead of GDIIS. RFO step: Lambda=-1.45024477D-02 EMin=-1.45022003D-02 I= 1 Eig= -1.45D-02 Dot1= -3.61D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.61D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.42D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10996087 RMS(Int)= 0.01141954 Iteration 2 RMS(Cart)= 0.01141806 RMS(Int)= 0.00280440 Iteration 3 RMS(Cart)= 0.00010530 RMS(Int)= 0.00280237 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00280237 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79735 0.00003 0.00000 0.07462 0.07462 2.87197 R2 2.79684 0.00001 0.00000 0.02970 0.02970 2.82654 R3 2.79694 -0.00001 0.00000 -0.03037 -0.03037 2.76657 R4 6.00177 -0.02009 0.00000 0.00000 0.00000 6.00177 R5 2.06276 0.00001 0.00000 0.01646 0.01646 2.07922 R6 2.06137 0.00000 0.00000 -0.01266 -0.01266 2.04870 R7 2.09057 -0.00003 0.00000 -0.03906 -0.03906 2.05151 R8 2.06140 -0.00000 0.00000 -0.06599 -0.06599 1.99541 R9 2.09072 -0.00002 0.00000 -0.04952 -0.04952 2.04120 R10 2.06289 -0.00000 0.00000 0.00156 0.00156 2.06445 R11 2.06264 -0.00002 0.00000 -0.07725 -0.07725 1.98539 R12 2.06157 -0.00001 0.00000 -0.06471 -0.06471 1.99685 R13 2.09087 0.00000 0.00000 -0.03086 -0.03086 2.06000 A1 2.08535 -0.00004 0.00000 -0.08159 -0.08312 2.00223 A2 2.08323 0.00001 0.00000 0.04269 0.03642 2.11965 A3 1.63876 -0.00000 0.00000 0.01369 0.01590 1.65467 A4 2.08465 0.00003 0.00000 0.00057 -0.00409 2.08056 A5 1.65066 0.00003 0.00000 0.08888 0.09109 1.74176 A6 1.65129 -0.00002 0.00000 0.04405 0.04164 1.69292 A7 1.95067 -0.00001 0.00000 0.03979 0.03986 1.99054 A8 1.96456 -0.00002 0.00000 -0.03104 -0.03077 1.93379 A9 1.86262 0.00002 0.00000 0.02678 0.02678 1.88940 A10 1.92724 0.00001 0.00000 -0.01203 -0.01175 1.91549 A11 1.87055 -0.00001 0.00000 -0.05639 -0.05659 1.81396 A12 1.88328 0.00000 0.00000 0.03264 0.03284 1.91612 A13 1.96434 0.00002 0.00000 0.16583 0.16353 2.12787 A14 1.86222 -0.00001 0.00000 -0.10697 -0.10819 1.75403 A15 1.95206 -0.00001 0.00000 -0.03305 -0.03995 1.91211 A16 1.88205 0.00000 0.00000 0.01758 0.02133 1.90338 A17 1.92850 -0.00000 0.00000 0.02676 0.02087 1.94937 A18 1.86953 -0.00000 0.00000 -0.08656 -0.09588 1.77365 A19 1.95418 0.00001 0.00000 0.10324 0.10316 2.05734 A20 1.96402 -0.00002 0.00000 0.00288 0.00010 1.96412 A21 1.86069 -0.00002 0.00000 -0.14904 -0.14799 1.71271 A22 1.92893 -0.00000 0.00000 -0.01312 -0.01574 1.91319 A23 1.87103 0.00001 0.00000 0.02505 0.02967 1.90069 A24 1.87968 0.00002 0.00000 0.02418 0.02095 1.90063 D1 -2.69813 -0.00001 0.00000 -0.07503 -0.07406 -2.77219 D2 -0.51747 -0.00002 0.00000 -0.08393 -0.08310 -0.60057 D3 1.54533 -0.00001 0.00000 -0.04465 -0.04391 1.50142 D4 0.70532 -0.00000 0.00000 0.08903 0.08868 0.79400 D5 2.88597 -0.00001 0.00000 0.08013 0.07965 2.96562 D6 -1.33440 0.00000 0.00000 0.11941 0.11883 -1.21557 D7 -0.99661 0.00002 0.00000 0.02411 0.02386 -0.97276 D8 1.18404 0.00001 0.00000 0.01521 0.01482 1.19886 D9 -3.03634 0.00002 0.00000 0.05450 0.05401 -2.98233 D10 2.88032 0.00001 0.00000 0.05194 0.05064 2.93097 D11 -1.34193 0.00002 0.00000 0.09903 0.09178 -1.25016 D12 0.69707 0.00001 0.00000 -0.08733 -0.08923 0.60784 D13 -0.52334 -0.00000 0.00000 -0.10590 -0.10169 -0.62503 D14 1.53759 0.00001 0.00000 -0.05881 -0.06056 1.47703 D15 -2.70659 -0.00001 0.00000 -0.24518 -0.24157 -2.94816 D16 1.18569 -0.00000 0.00000 -0.00311 0.00053 1.18623 D17 -3.03656 0.00001 0.00000 0.04398 0.04167 -2.99490 D18 -0.99756 -0.00001 0.00000 -0.14239 -0.13934 -1.13690 D19 -2.73621 0.00001 0.00000 -0.11018 -0.11477 -2.85098 D20 -0.55096 -0.00000 0.00000 -0.04367 -0.04676 -0.59771 D21 1.50594 0.00000 0.00000 -0.10606 -0.10656 1.39938 D22 0.66713 0.00003 0.00000 0.06626 0.06655 0.73368 D23 2.85238 0.00002 0.00000 0.13277 0.13457 2.98695 D24 -1.37390 0.00002 0.00000 0.07038 0.07476 -1.29914 D25 -1.04154 -0.00000 0.00000 -0.06247 -0.06376 -1.10530 D26 1.14371 -0.00001 0.00000 0.00404 0.00425 1.14796 D27 -3.08257 -0.00001 0.00000 -0.05835 -0.05556 -3.13813 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.356125 0.001800 NO RMS Displacement 0.111885 0.001200 NO Predicted change in Energy=-2.557562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117112 -0.292024 0.038192 2 6 0 -0.066025 -0.044779 1.536857 3 1 0 0.950157 0.100403 1.932971 4 1 0 -0.689443 0.799318 1.809221 5 1 0 -0.417865 -0.939378 2.041288 6 6 0 -1.438987 -0.002134 -0.598868 7 1 0 -1.554492 0.047716 -1.647274 8 1 0 -2.025681 -0.825300 -0.218181 9 1 0 -1.906153 0.850251 -0.100203 10 6 0 0.799346 -1.229859 -0.612870 11 1 0 0.905668 -1.168451 -1.656294 12 1 0 1.753611 -1.244450 -0.159267 13 1 0 0.276413 -2.153661 -0.364953 14 17 0 1.444405 2.366642 -0.723472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519782 0.000000 3 H 2.209807 1.100277 0.000000 4 H 2.157576 1.084127 1.786640 0.000000 5 H 2.126479 1.085610 1.721732 1.775013 0.000000 6 C 1.495739 2.539324 3.482633 2.646325 2.981869 7 H 2.241044 3.516074 4.369690 3.641507 3.983939 8 H 1.998186 2.744016 3.786819 2.921519 2.775480 9 H 2.127113 2.620518 3.585328 2.264703 3.162872 10 C 1.464005 2.602807 2.876394 3.492932 2.934371 11 H 2.164599 3.521795 3.807203 4.292586 3.933996 12 H 2.108486 2.761725 2.613739 3.744389 3.106577 13 H 1.945015 2.860337 3.288646 3.792097 2.783254 14 Cl 3.176000 3.633929 3.526586 3.663926 4.694861 6 7 8 9 10 6 C 0.000000 7 H 1.055927 0.000000 8 H 1.080155 1.739679 0.000000 9 H 1.092461 1.777964 1.683946 0.000000 10 C 2.552967 2.871018 2.881011 3.451001 0.000000 11 H 2.824155 2.744363 3.283097 3.795117 1.050623 12 H 3.453880 3.850637 3.802921 4.217243 1.056689 13 H 2.761591 3.137295 2.661902 3.722522 1.090107 14 Cl 3.733709 3.901821 4.741868 3.730167 3.655565 11 12 13 14 11 H 0.000000 12 H 1.722171 0.000000 13 H 1.741885 1.746736 0.000000 14 Cl 3.695576 3.667959 4.682509 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4105432 1.6693742 1.6518715 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.0415395434 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.117112 -0.292024 0.038192 2 C 2 1.9255 1.100 -0.066025 -0.044779 1.536857 3 H 3 1.4430 1.100 0.950157 0.100403 1.932971 4 H 4 1.4430 1.100 -0.689443 0.799318 1.809221 5 H 5 1.4430 1.100 -0.417865 -0.939378 2.041288 6 C 6 1.9255 1.100 -1.438987 -0.002134 -0.598868 7 H 7 1.4430 1.100 -1.554492 0.047716 -1.647274 8 H 8 1.4430 1.100 -2.025681 -0.825300 -0.218181 9 H 9 1.4430 1.100 -1.906153 0.850251 -0.100203 10 C 10 1.9255 1.100 0.799346 -1.229859 -0.612870 11 H 11 1.4430 1.100 0.905668 -1.168451 -1.656294 12 H 12 1.4430 1.100 1.753611 -1.244450 -0.159267 13 H 13 1.4430 1.100 0.276413 -2.153661 -0.364953 14 Cl 14 1.9735 1.100 1.444405 2.366642 -0.723472 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.03D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.081784 0.043801 -0.030601 Rot= 0.999897 -0.006968 0.009123 0.008592 Ang= -1.64 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4612800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1235. Iteration 1 A*A^-1 deviation from orthogonality is 1.11D-15 for 998 698. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 904 381. Error on total polarization charges = 0.00711 SCF Done: E(RB3LYP) = -617.985960443 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004915557 0.029005036 -0.000845145 2 6 0.017171021 0.002484022 -0.016529193 3 1 -0.002455683 0.001950449 -0.007906830 4 1 -0.002487823 0.002149281 0.002142097 5 1 -0.008404186 -0.009237642 0.002772201 6 6 0.008488242 0.011840998 0.040151756 7 1 0.007598529 -0.000233129 -0.025274179 8 1 -0.012779771 -0.016635352 0.000753118 9 1 0.001363857 0.005035292 -0.005742709 10 6 -0.012838903 0.004455347 0.024687839 11 1 -0.003833257 0.006014163 -0.030089917 12 1 0.022675767 -0.002148680 0.012397564 13 1 0.001131632 -0.016683508 -0.001482106 14 17 -0.010713868 -0.017996275 0.004965504 ------------------------------------------------------------------- Cartesian Forces: Max 0.040151756 RMS 0.013698879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029852460 RMS 0.009134764 Search for a local minimum. Step number 9 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 ITU= 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00112 0.00428 0.02065 0.04152 Eigenvalues --- 0.04650 0.04933 0.05378 0.05968 0.06081 Eigenvalues --- 0.07403 0.08345 0.15035 0.15425 0.15824 Eigenvalues --- 0.15902 0.15996 0.16015 0.16018 0.16285 Eigenvalues --- 0.17688 0.21506 0.23071 0.29483 0.29717 Eigenvalues --- 0.30057 0.33917 0.34048 0.34307 0.34334 Eigenvalues --- 0.34351 0.34371 0.34378 0.36243 0.38882 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.52452469D-06 EMin= 2.00903357D-05 Quartic linear search produced a step of -0.99853. Iteration 1 RMS(Cart)= 0.13017262 RMS(Int)= 0.02043850 Iteration 2 RMS(Cart)= 0.02326997 RMS(Int)= 0.00060953 Iteration 3 RMS(Cart)= 0.00052965 RMS(Int)= 0.00029999 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00029999 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87197 -0.01955 -0.07451 -0.00115 -0.07566 2.79631 R2 2.82654 -0.00834 -0.02965 -0.00101 -0.03067 2.79587 R3 2.76657 0.00737 0.03033 -0.00066 0.02966 2.79623 R4 6.00177 -0.02152 0.00000 0.00000 0.00000 6.00177 R5 2.07922 -0.00485 -0.01644 0.00114 -0.01530 2.06392 R6 2.04870 0.00364 0.01264 -0.00010 0.01255 2.06125 R7 2.05151 0.01162 0.03901 -0.00047 0.03853 2.09004 R8 1.99541 0.02425 0.06589 0.00045 0.06635 2.06176 R9 2.04120 0.01988 0.04945 0.00009 0.04954 2.09074 R10 2.06445 0.00073 -0.00156 0.00118 -0.00037 2.06408 R11 1.98539 0.02985 0.07713 0.00205 0.07918 2.06457 R12 1.99685 0.02582 0.06462 0.00013 0.06475 2.06161 R13 2.06000 0.01326 0.03082 0.00058 0.03139 2.09140 A1 2.00223 0.00846 0.08299 -0.00061 0.08247 2.08470 A2 2.11965 -0.00917 -0.03636 0.00010 -0.03614 2.08350 A3 1.65467 -0.00011 -0.01588 -0.00296 -0.01885 1.63582 A4 2.08056 0.00155 0.00408 -0.00024 0.00396 2.08452 A5 1.74176 -0.00223 -0.09096 0.00107 -0.08982 1.65194 A6 1.69292 0.00010 -0.04158 0.00350 -0.03806 1.65487 A7 1.99054 -0.00840 -0.03980 -0.00962 -0.04945 1.94109 A8 1.93379 0.00326 0.03073 0.00653 0.03739 1.97118 A9 1.88940 -0.00271 -0.02674 0.00133 -0.02548 1.86392 A10 1.91549 0.00210 0.01173 -0.00031 0.01156 1.92705 A11 1.81396 0.00673 0.05650 -0.00618 0.05008 1.86404 A12 1.91612 -0.00080 -0.03279 0.00817 -0.02452 1.89160 A13 2.12787 -0.01834 -0.16329 0.00636 -0.15705 1.97082 A14 1.75403 0.00952 0.10803 0.00033 0.10910 1.86313 A15 1.91211 0.00719 0.03989 -0.00790 0.03224 1.94435 A16 1.90338 0.00045 -0.02130 0.00729 -0.01369 1.88970 A17 1.94937 0.00324 -0.02084 0.00034 -0.02097 1.92840 A18 1.77365 0.00172 0.09574 -0.00843 0.08848 1.86213 A19 2.05734 -0.01320 -0.10301 -0.00851 -0.11122 1.94612 A20 1.96412 0.00215 -0.00010 0.00786 0.00742 1.97154 A21 1.71271 0.01619 0.14777 -0.00043 0.14700 1.85970 A22 1.91319 0.00540 0.01571 0.00072 0.01665 1.92984 A23 1.90069 -0.00387 -0.02962 -0.00732 -0.03657 1.86412 A24 1.90063 -0.00627 -0.02092 0.00823 -0.01369 1.88693 D1 -2.77219 0.00206 0.07396 0.10033 0.17442 -2.59778 D2 -0.60057 0.00104 0.08298 0.09778 0.18078 -0.41979 D3 1.50142 0.00032 0.04385 0.11263 0.15641 1.65783 D4 0.79400 -0.00070 -0.08855 0.10225 0.01383 0.80784 D5 2.96562 -0.00171 -0.07953 0.09970 0.02020 2.98582 D6 -1.21557 -0.00244 -0.11866 0.11455 -0.00417 -1.21974 D7 -0.97276 0.00116 -0.02382 0.09995 0.07618 -0.89658 D8 1.19886 0.00014 -0.01480 0.09741 0.08254 1.28140 D9 -2.98233 -0.00059 -0.05393 0.11225 0.05817 -2.92416 D10 2.93097 -0.00060 -0.05057 0.10223 0.05194 2.98291 D11 -1.25016 -0.00274 -0.09164 0.11578 0.02445 -1.22571 D12 0.60784 0.00535 0.08910 0.10426 0.19300 0.80083 D13 -0.62503 -0.00076 0.10154 0.10045 0.20217 -0.42286 D14 1.47703 -0.00291 0.06047 0.11399 0.17468 1.65171 D15 -2.94816 0.00518 0.24121 0.10248 0.34322 -2.60493 D16 1.18623 -0.00153 -0.00053 0.10520 0.10482 1.29105 D17 -2.99490 -0.00367 -0.04160 0.11875 0.07733 -2.91757 D18 -1.13690 0.00441 0.13914 0.10723 0.24587 -0.89103 D19 -2.85098 0.00305 0.11460 0.10680 0.22142 -2.62956 D20 -0.59771 0.00054 0.04669 0.10768 0.15411 -0.44360 D21 1.39938 0.00259 0.10641 0.11953 0.22638 1.62576 D22 0.73368 -0.00128 -0.06646 0.10888 0.04234 0.77602 D23 2.98695 -0.00379 -0.13437 0.10976 -0.02497 2.96198 D24 -1.29914 -0.00174 -0.07465 0.12161 0.04730 -1.25184 D25 -1.10530 0.00085 0.06367 0.10554 0.16911 -0.93619 D26 1.14796 -0.00166 -0.00424 0.10641 0.10181 1.24977 D27 -3.13813 0.00039 0.05547 0.11826 0.17408 -2.96405 Item Value Threshold Converged? Maximum Force 0.029852 0.000450 NO RMS Force 0.008799 0.000300 NO Maximum Displacement 0.371261 0.001800 NO RMS Displacement 0.141363 0.001200 NO Predicted change in Energy=-6.721167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189867 -0.339123 0.112829 2 6 0 -0.040838 -0.063322 1.558984 3 1 0 0.996629 0.164693 1.813013 4 1 0 -0.701802 0.729827 1.910854 5 1 0 -0.302468 -0.996992 2.091004 6 6 0 -1.458364 0.005283 -0.566326 7 1 0 -1.400086 -0.094214 -1.651253 8 1 0 -2.222144 -0.703058 -0.193563 9 1 0 -1.798385 1.006343 -0.291914 10 6 0 0.770825 -1.244029 -0.556302 11 1 0 0.897979 -0.984778 -1.609977 12 1 0 1.737578 -1.286113 -0.052518 13 1 0 0.323464 -2.255891 -0.527458 14 17 0 1.301320 2.325668 -0.760226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479742 0.000000 3 H 2.133595 1.092181 0.000000 4 H 2.153515 1.090766 1.792657 0.000000 5 H 2.087737 1.106000 1.764779 1.781523 0.000000 6 C 1.479511 2.555587 3.422522 2.689567 3.066277 7 H 2.153276 3.486277 4.220475 3.722264 4.003031 8 H 2.087217 2.870327 3.890995 2.965328 2.998466 9 H 2.135750 2.767485 3.598777 2.476114 3.453899 10 C 1.479703 2.554858 2.765708 3.485914 2.867266 11 H 2.137368 3.431147 3.612184 4.230298 3.890820 12 H 2.153874 2.693496 2.476701 3.724167 2.973225 13 H 2.085060 3.048494 3.433683 3.988866 2.972030 14 Cl 3.176000 3.589902 3.374049 3.700524 4.662802 6 7 8 9 10 6 C 0.000000 7 H 1.091037 0.000000 8 H 1.106372 1.780822 0.000000 9 H 1.092262 1.793786 1.763886 0.000000 10 C 2.555418 2.689581 3.063020 3.425626 0.000000 11 H 2.760758 2.464937 3.438134 3.601699 1.092525 12 H 3.485075 3.717729 4.004903 4.220865 1.090954 13 H 2.879120 2.984357 3.000483 3.898704 1.106719 14 Cl 3.610767 3.734616 4.680714 3.401192 3.614657 11 12 13 14 11 H 0.000000 12 H 1.794827 0.000000 13 H 1.765684 1.779257 0.000000 14 Cl 3.441485 3.706229 4.690529 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4174212 1.7145974 1.7142401 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.1920254948 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.189867 -0.339123 0.112829 2 C 2 1.9255 1.100 -0.040838 -0.063322 1.558984 3 H 3 1.4430 1.100 0.996629 0.164693 1.813013 4 H 4 1.4430 1.100 -0.701802 0.729827 1.910854 5 H 5 1.4430 1.100 -0.302468 -0.996992 2.091004 6 C 6 1.9255 1.100 -1.458364 0.005283 -0.566326 7 H 7 1.4430 1.100 -1.400086 -0.094214 -1.651253 8 H 8 1.4430 1.100 -2.222144 -0.703058 -0.193563 9 H 9 1.4430 1.100 -1.798385 1.006343 -0.291914 10 C 10 1.9255 1.100 0.770825 -1.244029 -0.556302 11 H 11 1.4430 1.100 0.897979 -0.984778 -1.609977 12 H 12 1.4430 1.100 1.737578 -1.286113 -0.052518 13 H 13 1.4430 1.100 0.323464 -2.255891 -0.527458 14 Cl 14 1.9735 1.100 1.301320 2.325668 -0.760226 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.06D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.001006 -0.000561 0.003187 Rot= 0.999999 -0.001076 0.000279 -0.000042 Ang= -0.13 deg. B after Tr= -0.081220 -0.045501 0.035867 Rot= 0.999905 0.006146 -0.008534 -0.008864 Ang= 1.58 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4399563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1190. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 733 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1180 1110. Error on total polarization charges = 0.00617 SCF Done: E(RB3LYP) = -617.998305212 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009114757 0.016282542 -0.005304936 2 6 0.000171955 -0.000166538 0.000191566 3 1 0.000045647 0.000010846 0.000041259 4 1 0.000068264 0.000042483 -0.000117722 5 1 -0.000084286 0.000103167 -0.000052932 6 6 -0.000384949 -0.000290027 -0.000180512 7 1 0.000103282 0.000177183 0.000159827 8 1 0.000213279 0.000105025 -0.000145107 9 1 0.000156156 0.000024737 0.000021717 10 6 -0.000170456 -0.000402183 -0.000112722 11 1 0.000019334 0.000116110 0.000382051 12 1 -0.000112367 0.000337597 -0.000053227 13 1 0.000139681 0.000268944 -0.000109897 14 17 -0.009280297 -0.016609885 0.005280634 ------------------------------------------------------------------- Cartesian Forces: Max 0.016609885 RMS 0.004274539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019745222 RMS 0.002472043 Search for a local minimum. Step number 10 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 8 DE= 1.75D-05 DEPred=-6.72D-05 R=-2.60D-01 Trust test=-2.60D-01 RLast= 5.62D-01 DXMaxT set to 2.58D-01 ITU= -1 0 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59483. Iteration 1 RMS(Cart)= 0.04695550 RMS(Int)= 0.00148596 Iteration 2 RMS(Cart)= 0.00152042 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79631 0.00008 0.00062 0.00000 0.00062 2.79693 R2 2.79587 -0.00000 0.00058 0.00000 0.00058 2.79645 R3 2.79623 -0.00033 0.00042 0.00000 0.00042 2.79665 R4 6.00177 -0.01975 0.00000 0.00000 0.00000 6.00177 R5 2.06392 0.00006 -0.00069 0.00000 -0.00069 2.06323 R6 2.06125 -0.00005 0.00007 0.00000 0.00007 2.06132 R7 2.09004 -0.00009 0.00032 0.00000 0.00032 2.09035 R8 2.06176 -0.00017 -0.00021 0.00000 -0.00021 2.06155 R9 2.09074 -0.00026 -0.00001 0.00000 -0.00001 2.09073 R10 2.06408 -0.00001 -0.00070 0.00000 -0.00070 2.06337 R11 2.06457 -0.00034 -0.00115 0.00000 -0.00115 2.06342 R12 2.06161 -0.00014 -0.00002 0.00000 -0.00002 2.06158 R13 2.09140 -0.00030 -0.00032 0.00000 -0.00032 2.09108 A1 2.08470 0.00015 0.00039 0.00000 0.00039 2.08509 A2 2.08350 -0.00016 -0.00016 0.00000 -0.00016 2.08334 A3 1.63582 0.00015 0.00175 0.00000 0.00175 1.63757 A4 2.08452 0.00003 0.00008 0.00000 0.00008 2.08460 A5 1.65194 -0.00010 -0.00076 0.00000 -0.00076 1.65118 A6 1.65487 -0.00016 -0.00213 0.00000 -0.00213 1.65274 A7 1.94109 0.00006 0.00570 0.00000 0.00570 1.94679 A8 1.97118 -0.00014 -0.00394 0.00000 -0.00393 1.96725 A9 1.86392 0.00001 -0.00077 0.00000 -0.00076 1.86316 A10 1.92705 0.00001 0.00011 0.00000 0.00011 1.92716 A11 1.86404 0.00002 0.00387 0.00000 0.00388 1.86792 A12 1.89160 0.00005 -0.00495 0.00000 -0.00494 1.88666 A13 1.97082 -0.00005 -0.00386 0.00000 -0.00386 1.96697 A14 1.86313 0.00006 -0.00054 0.00000 -0.00053 1.86260 A15 1.94435 -0.00022 0.00459 0.00000 0.00459 1.94894 A16 1.88970 0.00006 -0.00455 0.00000 -0.00454 1.88516 A17 1.92840 0.00005 0.00006 0.00000 0.00005 1.92846 A18 1.86213 0.00012 0.00440 0.00000 0.00441 1.86654 A19 1.94612 -0.00017 0.00480 0.00000 0.00480 1.95092 A20 1.97154 -0.00031 -0.00447 0.00000 -0.00447 1.96707 A21 1.85970 0.00023 0.00059 0.00000 0.00060 1.86030 A22 1.92984 0.00009 -0.00054 0.00000 -0.00055 1.92929 A23 1.86412 0.00004 0.00411 0.00000 0.00412 1.86824 A24 1.88693 0.00016 -0.00432 0.00000 -0.00431 1.88263 D1 -2.59778 0.00004 -0.05969 0.00000 -0.05970 -2.65747 D2 -0.41979 -0.00001 -0.05810 0.00000 -0.05810 -0.47789 D3 1.65783 -0.00003 -0.06692 0.00000 -0.06692 1.59091 D4 0.80784 -0.00009 -0.06098 0.00000 -0.06098 0.74685 D5 2.98582 -0.00014 -0.05939 0.00000 -0.05939 2.92643 D6 -1.21974 -0.00016 -0.06820 0.00000 -0.06821 -1.28795 D7 -0.89658 0.00003 -0.05950 0.00000 -0.05951 -0.95609 D8 1.28140 -0.00002 -0.05791 0.00000 -0.05791 1.22349 D9 -2.92416 -0.00004 -0.06673 0.00000 -0.06673 -2.99089 D10 2.98291 -0.00011 -0.06102 0.00000 -0.06102 2.92189 D11 -1.22571 -0.00002 -0.06913 0.00000 -0.06914 -1.29484 D12 0.80083 0.00004 -0.06172 0.00000 -0.06172 0.73911 D13 -0.42286 -0.00001 -0.05977 0.00000 -0.05977 -0.48262 D14 1.65171 0.00008 -0.06788 0.00000 -0.06788 1.58383 D15 -2.60493 0.00014 -0.06047 0.00000 -0.06047 -2.66541 D16 1.29105 -0.00024 -0.06267 0.00000 -0.06266 1.22838 D17 -2.91757 -0.00016 -0.07078 0.00000 -0.07078 -2.98835 D18 -0.89103 -0.00010 -0.06337 0.00000 -0.06337 -0.95440 D19 -2.62956 0.00015 -0.06344 0.00000 -0.06344 -2.69300 D20 -0.44360 -0.00011 -0.06386 0.00000 -0.06385 -0.50746 D21 1.62576 0.00006 -0.07127 0.00000 -0.07127 1.55449 D22 0.77602 0.00000 -0.06477 0.00000 -0.06478 0.71124 D23 2.96198 -0.00025 -0.06519 0.00000 -0.06519 2.89679 D24 -1.25184 -0.00009 -0.07261 0.00000 -0.07261 -1.32444 D25 -0.93619 0.00021 -0.06267 0.00000 -0.06267 -0.99886 D26 1.24977 -0.00005 -0.06309 0.00000 -0.06308 1.18669 D27 -2.96405 0.00011 -0.07050 0.00000 -0.07050 -3.03455 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.124201 0.001800 NO RMS Displacement 0.046945 0.001200 NO Predicted change in Energy=-1.785319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189854 -0.338249 0.112902 2 6 0 -0.038825 -0.064015 1.559483 3 1 0 1.005838 0.104005 1.828759 4 1 0 -0.657500 0.768468 1.897218 5 1 0 -0.368192 -0.975416 2.092842 6 6 0 -1.458735 0.008287 -0.565116 7 1 0 -1.379917 -0.032771 -1.652415 8 1 0 -2.205094 -0.744146 -0.247566 9 1 0 -1.833483 0.982795 -0.245551 10 6 0 0.770197 -1.242554 -0.558450 11 1 0 0.851467 -1.026921 -1.625772 12 1 0 1.755405 -1.233500 -0.090006 13 1 0 0.359082 -2.265611 -0.464666 14 17 0 1.303451 2.323922 -0.764515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480071 0.000000 3 H 2.137623 1.091815 0.000000 4 H 2.151116 1.090803 1.792454 0.000000 5 H 2.087570 1.106168 1.767158 1.778510 0.000000 6 C 1.479816 2.556422 3.437138 2.698693 3.036724 7 H 2.150793 3.480774 4.222452 3.709955 3.992382 8 H 2.087075 2.901848 3.916704 3.046826 2.984158 9 H 2.138963 2.752227 3.624469 2.453636 3.383747 10 C 1.479925 2.555212 2.750911 3.480349 2.897696 11 H 2.140469 3.444656 3.638215 4.232241 3.913861 12 H 2.150972 2.703289 2.456101 3.712014 3.056321 13 H 2.085579 3.017041 3.360531 3.977131 2.955398 14 Cl 3.176000 3.592341 3.426613 3.653709 4.673811 6 7 8 9 10 6 C 0.000000 7 H 1.090925 0.000000 8 H 1.106366 1.777800 0.000000 9 H 1.091890 1.793422 1.766473 0.000000 10 C 2.555932 2.698764 3.032724 3.439365 0.000000 11 H 2.744755 2.442974 3.364815 3.626696 1.091916 12 H 3.478285 3.703123 3.993726 4.220933 1.090942 13 H 2.912930 3.069273 2.989479 3.925238 1.106552 14 Cl 3.609931 3.680059 4.689368 3.450840 3.612004 11 12 13 14 11 H 0.000000 12 H 1.793978 0.000000 13 H 1.767757 1.776328 0.000000 14 Cl 3.489154 3.648901 4.695269 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4157722 1.7146217 1.7141750 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.1620248926 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.189854 -0.338249 0.112902 2 C 2 1.9255 1.100 -0.038825 -0.064015 1.559483 3 H 3 1.4430 1.100 1.005838 0.104005 1.828759 4 H 4 1.4430 1.100 -0.657500 0.768468 1.897218 5 H 5 1.4430 1.100 -0.368192 -0.975416 2.092842 6 C 6 1.9255 1.100 -1.458735 0.008287 -0.565116 7 H 7 1.4430 1.100 -1.379917 -0.032771 -1.652415 8 H 8 1.4430 1.100 -2.205094 -0.744146 -0.247566 9 H 9 1.4430 1.100 -1.833483 0.982795 -0.245551 10 C 10 1.9255 1.100 0.770197 -1.242554 -0.558450 11 H 11 1.4430 1.100 0.851467 -1.026921 -1.625772 12 H 12 1.4430 1.100 1.755405 -1.233500 -0.090006 13 H 13 1.4430 1.100 0.359082 -2.265611 -0.464666 14 Cl 14 1.9735 1.100 1.303451 2.323922 -0.764515 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.13D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000030 -0.000143 0.001471 Rot= 1.000000 -0.000811 -0.000132 0.000358 Ang= -0.10 deg. B after Tr= 0.000974 0.000415 -0.001717 Rot= 1.000000 0.000264 -0.000412 0.000400 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4457883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1210. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 817 321. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1210. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 711 235. Error on total polarization charges = 0.00617 SCF Done: E(RB3LYP) = -617.998328903 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009365987 0.016701818 -0.005529555 2 6 0.000002060 -0.000033512 0.000119408 3 1 0.000014980 -0.000032694 0.000033188 4 1 0.000008305 -0.000011183 -0.000026020 5 1 0.000002844 0.000020472 -0.000025472 6 6 -0.000119472 -0.000148643 -0.000117674 7 1 0.000002404 0.000046381 0.000063600 8 1 0.000071895 0.000093950 -0.000028599 9 1 0.000034845 -0.000015809 0.000008446 10 6 0.000028173 -0.000100222 -0.000040862 11 1 0.000032841 0.000044310 0.000164343 12 1 -0.000070972 0.000099532 -0.000027242 13 1 -0.000015254 0.000067376 -0.000088149 14 17 -0.009358635 -0.016731776 0.005494587 ------------------------------------------------------------------- Cartesian Forces: Max 0.016731776 RMS 0.004351077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019943087 RMS 0.002493310 Search for a local minimum. Step number 11 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 ITU= 0 -1 0 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00037 0.00136 0.00422 0.01432 0.03811 Eigenvalues --- 0.04761 0.05075 0.05445 0.05729 0.06114 Eigenvalues --- 0.07113 0.08014 0.12685 0.15058 0.15783 Eigenvalues --- 0.15927 0.15987 0.16004 0.16079 0.16858 Eigenvalues --- 0.17087 0.22101 0.23515 0.29135 0.29970 Eigenvalues --- 0.30242 0.33792 0.34065 0.34124 0.34316 Eigenvalues --- 0.34362 0.34371 0.34376 0.36143 0.50195 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-5.07636816D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78073 0.21927 Iteration 1 RMS(Cart)= 0.01228770 RMS(Int)= 0.00014239 Iteration 2 RMS(Cart)= 0.00014551 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000166 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79693 0.00010 -0.00014 -0.00146 -0.00159 2.79533 R2 2.79645 0.00004 -0.00013 -0.00064 -0.00077 2.79568 R3 2.79665 -0.00009 -0.00009 -0.00012 -0.00021 2.79644 R4 6.00177 -0.01994 0.00000 0.00000 0.00000 6.00177 R5 2.06323 0.00003 0.00015 -0.00013 0.00002 2.06326 R6 2.06132 -0.00002 -0.00002 0.00041 0.00040 2.06172 R7 2.09035 -0.00004 -0.00007 0.00034 0.00027 2.09063 R8 2.06155 -0.00007 0.00005 0.00133 0.00138 2.06293 R9 2.09073 -0.00011 0.00000 0.00050 0.00051 2.09124 R10 2.06337 -0.00003 0.00015 -0.00002 0.00013 2.06350 R11 2.06342 -0.00015 0.00025 0.00129 0.00154 2.06497 R12 2.06158 -0.00008 0.00000 0.00110 0.00110 2.06269 R13 2.09108 -0.00006 0.00007 0.00050 0.00056 2.09164 A1 2.08509 0.00004 -0.00008 0.00076 0.00068 2.08577 A2 2.08334 -0.00003 0.00004 -0.00021 -0.00017 2.08317 A3 1.63757 0.00004 -0.00038 0.00115 0.00077 1.63834 A4 2.08460 -0.00000 -0.00002 -0.00007 -0.00009 2.08451 A5 1.65118 0.00001 0.00017 0.00000 0.00017 1.65135 A6 1.65274 -0.00006 0.00047 -0.00300 -0.00253 1.65020 A7 1.94679 0.00003 -0.00125 -0.00056 -0.00181 1.94498 A8 1.96725 -0.00004 0.00086 -0.00010 0.00077 1.96801 A9 1.86316 0.00000 0.00017 -0.00021 -0.00004 1.86312 A10 1.92716 0.00001 -0.00002 0.00065 0.00062 1.92778 A11 1.86792 -0.00002 -0.00085 0.00064 -0.00021 1.86772 A12 1.88666 0.00002 0.00108 -0.00041 0.00067 1.88733 A13 1.96697 0.00003 0.00085 -0.00293 -0.00209 1.96488 A14 1.86260 0.00001 0.00012 0.00186 0.00198 1.86458 A15 1.94894 -0.00005 -0.00101 0.00050 -0.00051 1.94842 A16 1.88516 0.00001 0.00100 -0.00027 0.00073 1.88589 A17 1.92846 0.00000 -0.00001 -0.00092 -0.00093 1.92752 A18 1.86654 0.00001 -0.00097 0.00213 0.00117 1.86770 A19 1.95092 -0.00003 -0.00105 -0.00229 -0.00335 1.94757 A20 1.96707 -0.00010 0.00098 -0.00066 0.00032 1.96739 A21 1.86030 0.00004 -0.00013 0.00243 0.00230 1.86260 A22 1.92929 0.00002 0.00012 0.00025 0.00037 1.92966 A23 1.86824 0.00000 -0.00090 -0.00022 -0.00112 1.86712 A24 1.88263 0.00008 0.00094 0.00072 0.00166 1.88429 D1 -2.65747 -0.00002 0.01309 -0.00681 0.00628 -2.65119 D2 -0.47789 -0.00002 0.01274 -0.00646 0.00628 -0.47161 D3 1.59091 -0.00002 0.01467 -0.00715 0.00752 1.59843 D4 0.74685 -0.00003 0.01337 -0.00887 0.00450 0.75136 D5 2.92643 -0.00003 0.01302 -0.00852 0.00450 2.93093 D6 -1.28795 -0.00003 0.01496 -0.00921 0.00574 -1.28221 D7 -0.95609 0.00002 0.01305 -0.00603 0.00702 -0.94907 D8 1.22349 0.00002 0.01270 -0.00569 0.00701 1.23051 D9 -2.99089 0.00002 0.01463 -0.00638 0.00825 -2.98263 D10 2.92189 -0.00000 0.01338 -0.00765 0.00573 2.92762 D11 -1.29484 0.00003 0.01516 -0.00846 0.00670 -1.28814 D12 0.73911 0.00002 0.01353 -0.00453 0.00900 0.74811 D13 -0.48262 0.00001 0.01310 -0.00561 0.00750 -0.47513 D14 1.58383 0.00004 0.01488 -0.00642 0.00846 1.59229 D15 -2.66541 0.00003 0.01326 -0.00249 0.01077 -2.65464 D16 1.22838 -0.00006 0.01374 -0.00910 0.00464 1.23303 D17 -2.98835 -0.00003 0.01552 -0.00991 0.00561 -2.98274 D18 -0.95440 -0.00004 0.01390 -0.00598 0.00791 -0.94649 D19 -2.69300 0.00005 0.01391 0.01492 0.02883 -2.66418 D20 -0.50746 -0.00002 0.01400 0.01292 0.02692 -0.48054 D21 1.55449 0.00004 0.01563 0.01496 0.03059 1.58509 D22 0.71124 0.00003 0.01420 0.01273 0.02694 0.73818 D23 2.89679 -0.00005 0.01429 0.01073 0.02503 2.92182 D24 -1.32444 0.00002 0.01592 0.01278 0.02870 -1.29574 D25 -0.99886 0.00006 0.01374 0.01449 0.02823 -0.97063 D26 1.18669 -0.00002 0.01383 0.01249 0.02632 1.21300 D27 -3.03455 0.00005 0.01546 0.01453 0.02999 -3.00456 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.048157 0.001800 NO RMS Displacement 0.012292 0.001200 NO Predicted change in Energy=-2.359154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190839 -0.338954 0.114606 2 6 0 -0.038113 -0.062499 1.559722 3 1 0 1.006618 0.112432 1.824343 4 1 0 -0.661278 0.766251 1.899062 5 1 0 -0.358919 -0.976148 2.094749 6 6 0 -1.460072 0.005431 -0.562959 7 1 0 -1.381333 -0.043775 -1.650657 8 1 0 -2.209221 -0.741953 -0.239183 9 1 0 -1.830110 0.984375 -0.251324 10 6 0 0.770166 -1.242028 -0.556794 11 1 0 0.868635 -1.006179 -1.619218 12 1 0 1.748921 -1.250568 -0.073683 13 1 0 0.347703 -2.262912 -0.490150 14 17 0 1.301682 2.320822 -0.771368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479227 0.000000 3 H 2.135616 1.091828 0.000000 4 H 2.151064 1.091015 1.793025 0.000000 5 H 2.086919 1.106312 1.767150 1.779232 0.000000 6 C 1.479408 2.555848 3.434418 2.697864 3.039646 7 H 2.149549 3.480104 4.219282 3.711486 3.992833 8 H 2.088406 2.900247 3.915321 3.040214 2.987592 9 H 2.138297 2.754466 3.621561 2.457215 3.392950 10 C 1.479814 2.554260 2.749598 3.480437 2.894167 11 H 2.138649 3.437787 3.623319 4.226161 3.911692 12 H 2.151549 2.696852 2.451793 3.710572 3.036510 13 H 2.087431 3.031937 3.381317 3.987756 2.972672 14 Cl 3.176000 3.592944 3.420784 3.660751 4.673567 6 7 8 9 10 6 C 0.000000 7 H 1.091654 0.000000 8 H 1.106634 1.779076 0.000000 9 H 1.091959 1.793496 1.767507 0.000000 10 C 2.555417 2.694679 3.037712 3.436803 0.000000 11 H 2.749893 2.447358 3.383416 3.621693 1.092733 12 H 3.480598 3.706978 3.994117 4.223268 1.091527 13 H 2.901505 3.043174 2.985659 3.917241 1.106851 14 Cl 3.609951 3.682802 4.689376 3.444511 3.608663 11 12 13 14 11 H 0.000000 12 H 1.795357 0.000000 13 H 1.767920 1.778116 0.000000 14 Cl 3.460537 3.666281 4.690391 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4177792 1.7155083 1.7149786 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.2017120927 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.190839 -0.338954 0.114606 2 C 2 1.9255 1.100 -0.038113 -0.062499 1.559722 3 H 3 1.4430 1.100 1.006618 0.112432 1.824343 4 H 4 1.4430 1.100 -0.661278 0.766251 1.899062 5 H 5 1.4430 1.100 -0.358919 -0.976148 2.094749 6 C 6 1.9255 1.100 -1.460072 0.005431 -0.562959 7 H 7 1.4430 1.100 -1.381333 -0.043775 -1.650657 8 H 8 1.4430 1.100 -2.209221 -0.741953 -0.239183 9 H 9 1.4430 1.100 -1.830110 0.984375 -0.251324 10 C 10 1.9255 1.100 0.770166 -1.242028 -0.556794 11 H 11 1.4430 1.100 0.868635 -1.006179 -1.619218 12 H 12 1.4430 1.100 1.748921 -1.250568 -0.073683 13 H 13 1.4430 1.100 0.347703 -2.262912 -0.490150 14 Cl 14 1.9735 1.100 1.301682 2.320822 -0.771368 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.12D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000964 -0.001708 -0.000947 Rot= 1.000000 0.000844 -0.000464 -0.000067 Ang= 0.11 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4450572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 524. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 675 445. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 524. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1202 1200. Error on total polarization charges = 0.00618 SCF Done: E(RB3LYP) = -617.998330164 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009386042 0.016403876 -0.005490222 2 6 -0.000043293 0.000137012 0.000453442 3 1 0.000009133 -0.000009792 0.000162949 4 1 0.000094191 -0.000125595 -0.000033262 5 1 0.000035117 0.000081789 -0.000053886 6 6 -0.000187588 -0.000164213 -0.000968941 7 1 -0.000215410 0.000059681 0.000482162 8 1 0.000275294 0.000284206 -0.000029108 9 1 -0.000024462 -0.000094995 0.000082787 10 6 0.000328767 -0.000261444 -0.000327334 11 1 0.000065082 -0.000107176 0.000626744 12 1 -0.000410159 0.000137182 -0.000317809 13 1 0.000019904 0.000351483 -0.000094402 14 17 -0.009332617 -0.016692015 0.005506879 ------------------------------------------------------------------- Cartesian Forces: Max 0.016692015 RMS 0.004326646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019900854 RMS 0.002493840 Search for a local minimum. Step number 12 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 DE= -1.26D-06 DEPred=-2.36D-06 R= 5.34D-01 TightC=F SS= 1.41D+00 RLast= 8.95D-02 DXNew= 4.3332D-01 2.6839D-01 Trust test= 5.34D-01 RLast= 8.95D-02 DXMaxT set to 2.68D-01 ITU= 1 0 -1 0 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00031 0.00128 0.00410 0.01647 0.04253 Eigenvalues --- 0.04743 0.05067 0.05465 0.05720 0.06063 Eigenvalues --- 0.06988 0.07846 0.14238 0.15349 0.15856 Eigenvalues --- 0.15908 0.15995 0.16027 0.16250 0.16640 Eigenvalues --- 0.18004 0.22493 0.23748 0.29872 0.29978 Eigenvalues --- 0.31230 0.33781 0.34046 0.34268 0.34311 Eigenvalues --- 0.34354 0.34371 0.34378 0.36135 0.54232 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-5.60513923D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45714 -0.46256 0.00542 Iteration 1 RMS(Cart)= 0.00597703 RMS(Int)= 0.00003336 Iteration 2 RMS(Cart)= 0.00003412 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79533 0.00055 -0.00073 0.00148 0.00075 2.79608 R2 2.79568 0.00035 -0.00036 0.00095 0.00059 2.79627 R3 2.79644 -0.00002 -0.00010 -0.00012 -0.00022 2.79623 R4 6.00177 -0.01990 0.00000 0.00000 0.00000 6.00177 R5 2.06326 0.00005 0.00001 0.00015 0.00016 2.06342 R6 2.06172 -0.00016 0.00018 -0.00036 -0.00018 2.06154 R7 2.09063 -0.00011 0.00012 -0.00037 -0.00024 2.09038 R8 2.06293 -0.00050 0.00063 -0.00120 -0.00057 2.06236 R9 2.09124 -0.00038 0.00023 -0.00079 -0.00056 2.09068 R10 2.06350 -0.00005 0.00006 -0.00003 0.00003 2.06354 R11 2.06497 -0.00063 0.00071 -0.00132 -0.00060 2.06436 R12 2.06269 -0.00051 0.00051 -0.00113 -0.00062 2.06206 R13 2.09164 -0.00033 0.00026 -0.00060 -0.00034 2.09131 A1 2.08577 0.00004 0.00031 -0.00070 -0.00040 2.08537 A2 2.08317 0.00010 -0.00008 0.00068 0.00060 2.08377 A3 1.63834 0.00006 0.00034 0.00052 0.00086 1.63920 A4 2.08451 -0.00013 -0.00004 -0.00030 -0.00034 2.08417 A5 1.65135 0.00000 0.00008 0.00062 0.00070 1.65205 A6 1.65020 -0.00008 -0.00115 0.00011 -0.00104 1.64917 A7 1.94498 0.00021 -0.00086 0.00099 0.00014 1.94512 A8 1.96801 -0.00002 0.00037 -0.00048 -0.00011 1.96790 A9 1.86312 -0.00003 -0.00001 0.00018 0.00017 1.86329 A10 1.92778 -0.00009 0.00028 -0.00045 -0.00017 1.92762 A11 1.86772 -0.00008 -0.00012 -0.00045 -0.00056 1.86715 A12 1.88733 -0.00000 0.00033 0.00020 0.00054 1.88787 A13 1.96488 0.00033 -0.00093 0.00242 0.00148 1.96636 A14 1.86458 -0.00014 0.00091 -0.00126 -0.00035 1.86423 A15 1.94842 -0.00008 -0.00026 -0.00055 -0.00081 1.94761 A16 1.88589 -0.00004 0.00036 0.00035 0.00071 1.88659 A17 1.92752 -0.00006 -0.00043 0.00028 -0.00015 1.92738 A18 1.86770 -0.00002 0.00051 -0.00147 -0.00096 1.86675 A19 1.94757 0.00006 -0.00156 0.00076 -0.00080 1.94678 A20 1.96739 -0.00002 0.00017 0.00030 0.00047 1.96786 A21 1.86260 -0.00007 0.00105 -0.00127 -0.00022 1.86238 A22 1.92966 -0.00010 0.00017 -0.00080 -0.00063 1.92903 A23 1.86712 0.00000 -0.00053 0.00008 -0.00045 1.86667 A24 1.88429 0.00012 0.00078 0.00091 0.00169 1.88598 D1 -2.65119 -0.00003 0.00320 -0.00126 0.00194 -2.64925 D2 -0.47161 0.00000 0.00319 -0.00145 0.00174 -0.46987 D3 1.59843 -0.00003 0.00380 -0.00136 0.00244 1.60088 D4 0.75136 -0.00003 0.00239 0.00019 0.00258 0.75394 D5 2.93093 0.00000 0.00238 -0.00000 0.00238 2.93331 D6 -1.28221 -0.00003 0.00299 0.00009 0.00308 -1.27912 D7 -0.94907 0.00001 0.00353 -0.00033 0.00320 -0.94587 D8 1.23051 0.00004 0.00352 -0.00053 0.00300 1.23350 D9 -2.98263 0.00001 0.00413 -0.00043 0.00370 -2.97893 D10 2.92762 0.00003 0.00295 0.00114 0.00409 2.93172 D11 -1.28814 0.00008 0.00344 0.00214 0.00558 -1.28256 D12 0.74811 -0.00007 0.00445 -0.00067 0.00378 0.75189 D13 -0.47513 0.00007 0.00375 -0.00016 0.00360 -0.47153 D14 1.59229 0.00011 0.00424 0.00084 0.00508 1.59737 D15 -2.65464 -0.00004 0.00525 -0.00197 0.00329 -2.65135 D16 1.23303 -0.00004 0.00246 0.00028 0.00275 1.23578 D17 -2.98274 0.00000 0.00295 0.00129 0.00423 -2.97851 D18 -0.94649 -0.00015 0.00396 -0.00152 0.00244 -0.94405 D19 -2.66418 0.00003 0.01352 -0.00050 0.01302 -2.65116 D20 -0.48054 -0.00006 0.01265 -0.00073 0.01192 -0.46862 D21 1.58509 0.00004 0.01437 -0.00025 0.01412 1.59920 D22 0.73818 0.00001 0.01266 0.00100 0.01367 0.75185 D23 2.92182 -0.00008 0.01179 0.00078 0.01257 2.93439 D24 -1.29574 0.00002 0.01351 0.00125 0.01477 -1.28098 D25 -0.97063 0.00008 0.01324 0.00026 0.01351 -0.95712 D26 1.21300 -0.00002 0.01237 0.00004 0.01241 1.22541 D27 -3.00456 0.00008 0.01409 0.00051 0.01461 -2.98995 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.023643 0.001800 NO RMS Displacement 0.005977 0.001200 NO Predicted change in Energy=-2.608418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190380 -0.339033 0.114800 2 6 0 -0.038044 -0.061684 1.560191 3 1 0 1.006262 0.116569 1.824626 4 1 0 -0.663506 0.765292 1.899331 5 1 0 -0.355299 -0.976184 2.095615 6 6 0 -1.460458 0.003814 -0.562643 7 1 0 -1.384678 -0.049145 -1.650074 8 1 0 -2.209701 -0.740801 -0.233753 9 1 0 -1.828827 0.984198 -0.253508 10 6 0 0.770760 -1.241717 -0.556675 11 1 0 0.878069 -0.997048 -1.615915 12 1 0 1.745924 -1.259135 -0.067326 13 1 0 0.341585 -2.260350 -0.502661 14 17 0 1.302134 2.319516 -0.774861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479623 0.000000 3 H 2.136125 1.091914 0.000000 4 H 2.151262 1.090920 1.792916 0.000000 5 H 2.087291 1.106183 1.766747 1.779398 0.000000 6 C 1.479720 2.556165 3.434600 2.697461 3.041070 7 H 2.150620 3.481291 4.221090 3.712368 3.993646 8 H 2.088196 2.897504 3.913365 3.034646 2.986665 9 H 2.138013 2.755046 3.620657 2.457765 3.395992 10 C 1.479699 2.554949 2.751545 3.480972 2.893641 11 H 2.137742 3.435377 3.618550 4.223653 3.911148 12 H 2.151518 2.695412 2.453395 3.710983 3.028780 13 H 2.087032 3.038685 3.392316 3.991776 2.980900 14 Cl 3.176000 3.594254 3.420212 3.664785 4.674222 6 7 8 9 10 6 C 0.000000 7 H 1.091354 0.000000 8 H 1.106339 1.779049 0.000000 9 H 1.091977 1.793172 1.766657 0.000000 10 C 2.555332 2.695119 3.039465 3.435763 0.000000 11 H 2.753146 2.453510 3.392692 3.620604 1.092414 12 H 3.481561 3.710774 3.992911 4.224459 1.091197 13 H 2.894373 3.030836 2.981678 3.911503 1.106671 14 Cl 3.611014 3.687209 4.689490 3.443515 3.607262 11 12 13 14 11 H 0.000000 12 H 1.794433 0.000000 13 H 1.767224 1.778796 0.000000 14 Cl 3.447723 3.674819 4.687421 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4169189 1.7152307 1.7148470 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.1930851949 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.190380 -0.339033 0.114800 2 C 2 1.9255 1.100 -0.038044 -0.061684 1.560191 3 H 3 1.4430 1.100 1.006262 0.116569 1.824626 4 H 4 1.4430 1.100 -0.663506 0.765292 1.899331 5 H 5 1.4430 1.100 -0.355299 -0.976184 2.095615 6 C 6 1.9255 1.100 -1.460458 0.003814 -0.562643 7 H 7 1.4430 1.100 -1.384678 -0.049145 -1.650074 8 H 8 1.4430 1.100 -2.209701 -0.740801 -0.233753 9 H 9 1.4430 1.100 -1.828827 0.984198 -0.253508 10 C 10 1.9255 1.100 0.770760 -1.241717 -0.556675 11 H 11 1.4430 1.100 0.878069 -0.997048 -1.615915 12 H 12 1.4430 1.100 1.745924 -1.259135 -0.067326 13 H 13 1.4430 1.100 0.341585 -2.260350 -0.502661 14 Cl 14 1.9735 1.100 1.302134 2.319516 -0.774861 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.12D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.000438 -0.000605 -0.000974 Rot= 1.000000 0.000405 -0.000150 0.000036 Ang= 0.05 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4457883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1189. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1217 1123. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1189. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-15 for 1199 1128. Error on total polarization charges = 0.00617 SCF Done: E(RB3LYP) = -617.998334202 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009229354 0.016455512 -0.005403859 2 6 0.000043970 0.000130290 0.000193294 3 1 -0.000008252 -0.000012064 0.000079107 4 1 0.000043946 -0.000093501 0.000001994 5 1 -0.000019419 0.000028221 -0.000046886 6 6 -0.000053086 -0.000008274 -0.000604693 7 1 -0.000099149 0.000010025 0.000306197 8 1 0.000172962 0.000144631 -0.000021349 9 1 -0.000011720 -0.000053589 0.000052180 10 6 0.000189055 -0.000241725 -0.000162812 11 1 0.000022703 -0.000036441 0.000380495 12 1 -0.000238326 0.000110029 -0.000206182 13 1 0.000063587 0.000254104 -0.000088400 14 17 -0.009335625 -0.016687218 0.005520913 ------------------------------------------------------------------- Cartesian Forces: Max 0.016687218 RMS 0.004315877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019902106 RMS 0.002489968 Search for a local minimum. Step number 13 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 DE= -4.04D-06 DEPred=-2.61D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 4.5138D-01 1.2901D-01 Trust test= 1.55D+00 RLast= 4.30D-02 DXMaxT set to 2.68D-01 ITU= 1 1 0 -1 0 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00020 0.00090 0.00401 0.01653 0.04171 Eigenvalues --- 0.04421 0.05192 0.05415 0.05783 0.05924 Eigenvalues --- 0.06912 0.07671 0.14455 0.15361 0.15803 Eigenvalues --- 0.15897 0.15987 0.16098 0.16236 0.16505 Eigenvalues --- 0.18001 0.22426 0.23908 0.29964 0.30175 Eigenvalues --- 0.30931 0.33726 0.33858 0.34115 0.34325 Eigenvalues --- 0.34369 0.34374 0.34639 0.35203 0.36140 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-1.01114001D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.85331 -0.68365 -1.08773 -0.08193 Iteration 1 RMS(Cart)= 0.02251344 RMS(Int)= 0.00049480 Iteration 2 RMS(Cart)= 0.00050238 RMS(Int)= 0.00000674 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000674 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79608 0.00024 -0.00043 0.00095 0.00052 2.79660 R2 2.79627 0.00013 0.00024 0.00085 0.00109 2.79735 R3 2.79623 0.00001 -0.00062 0.00060 -0.00002 2.79621 R4 6.00177 -0.01990 0.00000 0.00000 -0.00000 6.00177 R5 2.06342 0.00002 0.00027 -0.00018 0.00009 2.06351 R6 2.06154 -0.00010 0.00014 -0.00057 -0.00043 2.06111 R7 2.09038 -0.00005 -0.00011 0.00025 0.00014 2.09052 R8 2.06236 -0.00032 0.00054 -0.00147 -0.00093 2.06143 R9 2.09068 -0.00022 -0.00044 -0.00065 -0.00109 2.08959 R10 2.06354 -0.00003 0.00016 -0.00012 0.00004 2.06357 R11 2.06436 -0.00037 0.00059 -0.00140 -0.00081 2.06355 R12 2.06206 -0.00031 0.00013 -0.00128 -0.00115 2.06092 R13 2.09131 -0.00026 0.00001 -0.00114 -0.00114 2.09017 A1 2.08537 0.00007 0.00009 0.00107 0.00116 2.08653 A2 2.08377 0.00004 0.00090 0.00073 0.00163 2.08540 A3 1.63920 0.00007 0.00264 0.00109 0.00373 1.64293 A4 2.08417 -0.00011 -0.00073 -0.00098 -0.00172 2.08245 A5 1.65205 -0.00002 0.00144 -0.00170 -0.00027 1.65178 A6 1.64917 -0.00008 -0.00506 -0.00254 -0.00760 1.64157 A7 1.94512 0.00011 -0.00140 0.00128 -0.00012 1.94500 A8 1.96790 0.00003 0.00037 0.00049 0.00085 1.96875 A9 1.86329 -0.00007 0.00020 -0.00126 -0.00106 1.86223 A10 1.92762 -0.00005 0.00043 -0.00017 0.00026 1.92788 A11 1.86715 -0.00002 -0.00097 0.00033 -0.00064 1.86652 A12 1.88787 -0.00001 0.00138 -0.00079 0.00059 1.88847 A13 1.96636 0.00015 -0.00001 0.00078 0.00076 1.96713 A14 1.86423 -0.00011 0.00162 -0.00069 0.00093 1.86516 A15 1.94761 -0.00004 -0.00173 0.00007 -0.00166 1.94595 A16 1.88659 -0.00001 0.00179 -0.00013 0.00166 1.88825 A17 1.92738 -0.00001 -0.00136 0.00038 -0.00099 1.92638 A18 1.86675 0.00001 -0.00005 -0.00053 -0.00058 1.86616 A19 1.94678 -0.00003 -0.00500 -0.00161 -0.00661 1.94017 A20 1.96786 -0.00001 0.00089 0.00042 0.00128 1.96914 A21 1.86238 0.00003 0.00232 0.00195 0.00426 1.86664 A22 1.92903 -0.00005 -0.00078 -0.00163 -0.00243 1.92661 A23 1.86667 -0.00000 -0.00181 -0.00029 -0.00209 1.86458 A24 1.88598 0.00006 0.00473 0.00137 0.00607 1.89205 D1 -2.64925 -0.00002 0.00605 0.00018 0.00623 -2.64302 D2 -0.46987 0.00002 0.00581 0.00133 0.00714 -0.46273 D3 1.60088 -0.00002 0.00784 -0.00016 0.00768 1.60855 D4 0.75394 -0.00004 0.00505 -0.00320 0.00185 0.75578 D5 2.93331 -0.00000 0.00481 -0.00205 0.00276 2.93607 D6 -1.27912 -0.00004 0.00684 -0.00354 0.00330 -1.27583 D7 -0.94587 0.00001 0.00925 -0.00100 0.00825 -0.93762 D8 1.23350 0.00005 0.00901 0.00016 0.00916 1.24267 D9 -2.97893 0.00001 0.01104 -0.00134 0.00970 -2.96923 D10 2.93172 0.00003 0.00929 0.00070 0.01000 2.94172 D11 -1.28256 0.00004 0.01251 0.00055 0.01307 -1.26950 D12 0.75189 -0.00004 0.01249 -0.00045 0.01203 0.76393 D13 -0.47153 0.00008 0.01054 0.00434 0.01488 -0.45665 D14 1.59737 0.00008 0.01376 0.00419 0.01795 1.61532 D15 -2.65135 0.00001 0.01373 0.00318 0.01691 -2.63444 D16 1.23578 -0.00005 0.00539 0.00026 0.00565 1.24143 D17 -2.97851 -0.00004 0.00861 0.00011 0.00872 -2.96979 D18 -0.94405 -0.00012 0.00858 -0.00090 0.00769 -0.93636 D19 -2.65116 0.00004 0.05265 0.00195 0.05460 -2.59656 D20 -0.46862 -0.00005 0.04835 -0.00117 0.04717 -0.42144 D21 1.59920 0.00004 0.05611 0.00200 0.05812 1.65732 D22 0.75185 -0.00001 0.05153 -0.00174 0.04979 0.80164 D23 2.93439 -0.00010 0.04723 -0.00486 0.04237 2.97675 D24 -1.28098 -0.00001 0.05499 -0.00169 0.05331 -1.22766 D25 -0.95712 0.00008 0.05292 0.00186 0.05476 -0.90236 D26 1.22541 -0.00001 0.04861 -0.00127 0.04734 1.27275 D27 -2.98995 0.00008 0.05637 0.00190 0.05828 -2.93167 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.095804 0.001800 NO RMS Displacement 0.022514 0.001200 NO Predicted change in Energy=-4.906931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191378 -0.341064 0.118512 2 6 0 -0.037157 -0.058732 1.563020 3 1 0 1.006636 0.127611 1.824080 4 1 0 -0.667779 0.763828 1.902614 5 1 0 -0.345301 -0.975128 2.100673 6 6 0 -1.462665 -0.002200 -0.559924 7 1 0 -1.390880 -0.068527 -1.646400 8 1 0 -2.214583 -0.737409 -0.218164 9 1 0 -1.824446 0.984215 -0.262342 10 6 0 0.771795 -1.240271 -0.554696 11 1 0 0.910795 -0.957383 -1.600203 12 1 0 1.733755 -1.288958 -0.043181 13 1 0 0.323950 -2.251617 -0.553358 14 17 0 1.301097 2.309928 -0.793484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479898 0.000000 3 H 2.136318 1.091961 0.000000 4 H 2.151921 1.090693 1.792932 0.000000 5 H 2.086790 1.106258 1.766429 1.779659 0.000000 6 C 1.480296 2.557765 3.434788 2.698655 3.045303 7 H 2.151277 3.483250 4.222651 3.716341 3.994461 8 H 2.088970 2.893856 3.910916 3.023907 2.987931 9 H 2.137364 2.759363 3.619661 2.464444 3.407453 10 C 1.479691 2.556396 2.754056 3.482407 2.892956 11 H 2.132748 3.422304 3.593342 4.210010 3.908270 12 H 2.151926 2.688767 2.453983 3.710447 3.002845 13 H 2.089782 3.068909 3.432054 4.013507 3.020134 14 Cl 3.176000 3.599248 3.420651 3.679110 4.677432 6 7 8 9 10 6 C 0.000000 7 H 1.090863 0.000000 8 H 1.105763 1.779254 0.000000 9 H 1.091995 1.792167 1.765828 0.000000 10 C 2.554537 2.691089 3.047060 3.431366 0.000000 11 H 2.761859 2.467773 3.424384 3.611262 1.091984 12 H 3.484232 3.717943 3.990513 4.228018 1.090590 13 H 2.872615 2.983498 2.974782 3.894985 1.106069 14 Cl 3.610937 3.692053 4.687991 3.436371 3.597373 11 12 13 14 11 H 0.000000 12 H 1.792072 0.000000 13 H 1.765025 1.781725 0.000000 14 Cl 3.387986 3.701638 4.671206 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4148155 1.7170270 1.7160447 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.2297013947 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.191378 -0.341064 0.118512 2 C 2 1.9255 1.100 -0.037157 -0.058732 1.563020 3 H 3 1.4430 1.100 1.006636 0.127611 1.824080 4 H 4 1.4430 1.100 -0.667779 0.763828 1.902614 5 H 5 1.4430 1.100 -0.345301 -0.975128 2.100673 6 C 6 1.9255 1.100 -1.462665 -0.002200 -0.559924 7 H 7 1.4430 1.100 -1.390880 -0.068527 -1.646400 8 H 8 1.4430 1.100 -2.214583 -0.737409 -0.218164 9 H 9 1.4430 1.100 -1.824446 0.984215 -0.262342 10 C 10 1.9255 1.100 0.771795 -1.240271 -0.554696 11 H 11 1.4430 1.100 0.910795 -0.957383 -1.600203 12 H 12 1.4430 1.100 1.733755 -1.288958 -0.043181 13 H 13 1.4430 1.100 0.323950 -2.251617 -0.553358 14 Cl 14 1.9735 1.100 1.301097 2.309928 -0.793484 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.06D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000577 -0.004873 -0.003819 Rot= 0.999997 0.002221 -0.001023 0.000188 Ang= 0.28 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4406832. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1193. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 687 481. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1193. Iteration 1 A^-1*A deviation from orthogonality is 8.96D-16 for 955 627. Error on total polarization charges = 0.00606 SCF Done: E(RB3LYP) = -617.998334404 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009119591 0.016494619 -0.005399896 2 6 -0.000080150 -0.000077193 -0.000212423 3 1 0.000023583 -0.000024199 -0.000028857 4 1 -0.000081363 0.000022080 0.000037332 5 1 -0.000003726 0.000039871 -0.000043204 6 6 0.000277771 0.000229511 -0.000088404 7 1 -0.000009856 -0.000081939 -0.000013032 8 1 0.000028797 -0.000074276 0.000043282 9 1 -0.000042267 -0.000005413 0.000092013 10 6 -0.000061202 -0.000154734 0.000086046 11 1 0.000019746 -0.000045761 -0.000168372 12 1 0.000037454 0.000001267 -0.000005136 13 1 0.000071350 0.000149572 0.000005639 14 17 -0.009299729 -0.016473405 0.005695012 ------------------------------------------------------------------- Cartesian Forces: Max 0.016494619 RMS 0.004295676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019755755 RMS 0.002470340 Search for a local minimum. Step number 14 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 13 14 DE= -2.03D-07 DEPred=-4.91D-06 R= 4.13D-02 Trust test= 4.13D-02 RLast= 1.62D-01 DXMaxT set to 1.34D-01 ITU= -1 1 1 0 -1 0 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00037 0.00099 0.00402 0.01608 0.04136 Eigenvalues --- 0.04388 0.05192 0.05348 0.05767 0.05936 Eigenvalues --- 0.06908 0.07618 0.14333 0.15363 0.15807 Eigenvalues --- 0.15888 0.16023 0.16096 0.16238 0.16441 Eigenvalues --- 0.17974 0.22449 0.23866 0.29963 0.30212 Eigenvalues --- 0.31437 0.33144 0.33845 0.34108 0.34324 Eigenvalues --- 0.34370 0.34378 0.34580 0.35265 0.36402 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-8.59399704D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51547 0.37842 -0.40046 0.58603 -0.07946 Iteration 1 RMS(Cart)= 0.02077333 RMS(Int)= 0.00039435 Iteration 2 RMS(Cart)= 0.00040214 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000306 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79660 -0.00026 0.00053 -0.00065 -0.00013 2.79647 R2 2.79735 -0.00022 -0.00015 -0.00056 -0.00072 2.79664 R3 2.79621 0.00011 0.00017 0.00008 0.00025 2.79646 R4 6.00177 -0.01976 0.00000 0.00000 0.00000 6.00177 R5 2.06351 0.00002 -0.00013 0.00002 -0.00011 2.06340 R6 2.06111 0.00007 0.00003 0.00017 0.00020 2.06131 R7 2.09052 -0.00006 -0.00016 -0.00007 -0.00023 2.09030 R8 2.06143 0.00001 -0.00021 0.00021 0.00000 2.06144 R9 2.08959 0.00005 0.00033 0.00012 0.00045 2.09004 R10 2.06357 0.00004 -0.00014 0.00003 -0.00012 2.06345 R11 2.06355 0.00015 -0.00042 0.00034 -0.00008 2.06347 R12 2.06092 0.00003 0.00006 0.00020 0.00026 2.06118 R13 2.09017 -0.00016 0.00028 -0.00012 0.00015 2.09032 A1 2.08653 -0.00007 -0.00083 -0.00001 -0.00085 2.08569 A2 2.08540 0.00007 -0.00078 -0.00006 -0.00083 2.08456 A3 1.64293 -0.00000 -0.00215 0.00012 -0.00203 1.64090 A4 2.08245 -0.00000 0.00092 0.00005 0.00097 2.08342 A5 1.65178 -0.00002 -0.00009 0.00006 -0.00003 1.65175 A6 1.64157 0.00003 0.00491 -0.00009 0.00481 1.64638 A7 1.94500 -0.00006 0.00142 -0.00037 0.00105 1.94604 A8 1.96875 0.00003 -0.00110 0.00016 -0.00095 1.96781 A9 1.86223 -0.00002 0.00045 -0.00017 0.00028 1.86251 A10 1.92788 0.00004 -0.00042 0.00041 -0.00001 1.92788 A11 1.86652 0.00003 0.00078 0.00001 0.00079 1.86731 A12 1.88847 -0.00001 -0.00108 -0.00006 -0.00114 1.88733 A13 1.96713 0.00003 0.00022 -0.00018 0.00004 1.96717 A14 1.86516 -0.00014 -0.00146 -0.00046 -0.00193 1.86324 A15 1.94595 -0.00000 0.00152 0.00012 0.00164 1.94758 A16 1.88825 0.00002 -0.00161 -0.00011 -0.00171 1.88654 A17 1.92638 0.00006 0.00097 0.00055 0.00152 1.92791 A18 1.86616 0.00003 0.00014 0.00005 0.00019 1.86636 A19 1.94017 0.00010 0.00536 0.00001 0.00538 1.94555 A20 1.96914 0.00002 -0.00119 -0.00020 -0.00138 1.96777 A21 1.86664 -0.00003 -0.00316 0.00019 -0.00297 1.86367 A22 1.92661 -0.00004 0.00101 0.00009 0.00111 1.92772 A23 1.86458 -0.00005 0.00196 -0.00021 0.00174 1.86632 A24 1.89205 -0.00000 -0.00430 0.00012 -0.00417 1.88787 D1 -2.64302 0.00000 -0.01115 -0.00043 -0.01158 -2.65460 D2 -0.46273 0.00003 -0.01144 -0.00005 -0.01149 -0.47422 D3 1.60855 0.00001 -0.01311 -0.00014 -0.01325 1.59531 D4 0.75578 0.00001 -0.00830 -0.00034 -0.00863 0.74715 D5 2.93607 0.00003 -0.00859 0.00004 -0.00855 2.92752 D6 -1.27583 0.00002 -0.01025 -0.00005 -0.01030 -1.28613 D7 -0.93762 -0.00004 -0.01262 -0.00029 -0.01291 -0.95054 D8 1.24267 -0.00001 -0.01291 0.00009 -0.01283 1.22984 D9 -2.96923 -0.00002 -0.01458 -0.00001 -0.01458 -2.98382 D10 2.94172 0.00003 -0.01303 0.00063 -0.01240 2.92932 D11 -1.26950 -0.00001 -0.01581 0.00010 -0.01571 -1.28521 D12 0.76393 -0.00006 -0.01570 -0.00005 -0.01574 0.74818 D13 -0.45665 0.00004 -0.01614 0.00053 -0.01561 -0.47226 D14 1.61532 -0.00001 -0.01892 -0.00000 -0.01892 1.59640 D15 -2.63444 -0.00006 -0.01880 -0.00015 -0.01895 -2.65339 D16 1.24143 0.00006 -0.01036 0.00046 -0.00990 1.23153 D17 -2.96979 0.00001 -0.01314 -0.00007 -0.01321 -2.98300 D18 -0.93636 -0.00004 -0.01303 -0.00022 -0.01324 -0.94961 D19 -2.59656 -0.00005 -0.04748 -0.00011 -0.04759 -2.64415 D20 -0.42144 -0.00001 -0.04283 -0.00013 -0.04296 -0.46440 D21 1.65732 -0.00003 -0.05082 0.00002 -0.05080 1.60652 D22 0.80164 -0.00004 -0.04437 -0.00002 -0.04438 0.75726 D23 2.97675 -0.00000 -0.03972 -0.00003 -0.03975 2.93700 D24 -1.22766 -0.00002 -0.04771 0.00012 -0.04760 -1.27526 D25 -0.90236 -0.00003 -0.04725 -0.00004 -0.04728 -0.94964 D26 1.27275 0.00001 -0.04260 -0.00005 -0.04265 1.23011 D27 -2.93167 -0.00001 -0.05059 0.00010 -0.05049 -2.98216 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.082923 0.001800 NO RMS Displacement 0.020769 0.001200 NO Predicted change in Energy=-3.750246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190527 -0.339453 0.115909 2 6 0 -0.037966 -0.061040 1.561284 3 1 0 1.006741 0.112306 1.827348 4 1 0 -0.660161 0.768847 1.898927 5 1 0 -0.360752 -0.973483 2.096818 6 6 0 -1.460732 0.002708 -0.562070 7 1 0 -1.385020 -0.048541 -1.649097 8 1 0 -2.208225 -0.743657 -0.234296 9 1 0 -1.831173 0.981641 -0.250972 10 6 0 0.771173 -1.241009 -0.556551 11 1 0 0.881423 -0.990926 -1.613736 12 1 0 1.745127 -1.260235 -0.065906 13 1 0 0.341123 -2.259051 -0.509477 14 17 0 1.302810 2.316186 -0.781032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479830 0.000000 3 H 2.136951 1.091903 0.000000 4 H 2.151288 1.090799 1.792967 0.000000 5 H 2.086857 1.106137 1.766802 1.778910 0.000000 6 C 1.479916 2.556748 3.436532 2.698961 3.038518 7 H 2.150973 3.481559 4.222802 3.712414 3.992057 8 H 2.087374 2.898292 3.913957 3.038884 2.983299 9 H 2.138132 2.754459 3.623383 2.457359 3.390687 10 C 1.479822 2.555828 2.751350 3.481036 2.897100 11 H 2.136624 3.433761 3.615782 4.220436 3.912993 12 H 2.151198 2.695411 2.452243 3.709873 3.032215 13 H 2.087730 3.043520 3.395163 3.996392 2.989664 14 Cl 3.176000 3.596572 3.427592 3.664655 4.676685 6 7 8 9 10 6 C 0.000000 7 H 1.090865 0.000000 8 H 1.106003 1.778346 0.000000 9 H 1.091933 1.793065 1.766097 0.000000 10 C 2.555047 2.695330 3.037766 3.435951 0.000000 11 H 2.752998 2.454812 3.392627 3.620265 1.091942 12 H 3.481198 3.711134 3.990514 4.224947 1.090728 13 H 2.892231 3.027319 2.978476 3.909959 1.106150 14 Cl 3.610719 3.683734 4.689235 3.447292 3.603702 11 12 13 14 11 H 0.000000 12 H 1.792844 0.000000 13 H 1.766197 1.779217 0.000000 14 Cl 3.436270 3.673941 4.683094 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4158731 1.7156883 1.7152234 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.2014890783 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.190527 -0.339453 0.115909 2 C 2 1.9255 1.100 -0.037966 -0.061040 1.561284 3 H 3 1.4430 1.100 1.006741 0.112306 1.827348 4 H 4 1.4430 1.100 -0.660161 0.768847 1.898927 5 H 5 1.4430 1.100 -0.360752 -0.973483 2.096818 6 C 6 1.9255 1.100 -1.460732 0.002708 -0.562070 7 H 7 1.4430 1.100 -1.385020 -0.048541 -1.649097 8 H 8 1.4430 1.100 -2.208225 -0.743657 -0.234296 9 H 9 1.4430 1.100 -1.831173 0.981641 -0.250972 10 C 10 1.9255 1.100 0.771173 -1.241009 -0.556551 11 H 11 1.4430 1.100 0.881423 -0.990926 -1.613736 12 H 12 1.4430 1.100 1.745127 -1.260235 -0.065906 13 H 13 1.4430 1.100 0.341123 -2.259051 -0.509477 14 Cl 14 1.9735 1.100 1.302810 2.316186 -0.781032 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.11D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.000843 0.003453 0.002316 Rot= 0.999999 -0.001517 0.000719 -0.000009 Ang= -0.19 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4457883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1203. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1213 1102. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1203. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1217 1077. Error on total polarization charges = 0.00614 SCF Done: E(RB3LYP) = -617.998337344 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009309161 0.016602626 -0.005558003 2 6 0.000013503 0.000008570 -0.000011785 3 1 -0.000013320 -0.000009091 0.000015181 4 1 -0.000011082 -0.000020365 0.000016644 5 1 -0.000017152 -0.000017813 0.000004918 6 6 0.000041293 0.000050829 -0.000066778 7 1 -0.000002261 -0.000002651 0.000010281 8 1 -0.000018404 -0.000004274 0.000005724 9 1 -0.000007891 -0.000003561 0.000001665 10 6 0.000046059 0.000021538 -0.000045583 11 1 0.000004218 0.000039916 0.000042205 12 1 -0.000004919 -0.000004663 -0.000004107 13 1 0.000001443 0.000002742 0.000003158 14 17 -0.009340648 -0.016663802 0.005586479 ------------------------------------------------------------------- Cartesian Forces: Max 0.016663802 RMS 0.004335231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019903186 RMS 0.002487996 Search for a local minimum. Step number 15 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 DE= -2.94D-06 DEPred=-3.75D-06 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 2.2569D-01 4.5015D-01 Trust test= 7.84D-01 RLast= 1.50D-01 DXMaxT set to 2.26D-01 ITU= 1 -1 1 1 0 -1 0 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00015 0.00057 0.00397 0.01491 0.03149 Eigenvalues --- 0.04184 0.05191 0.05309 0.05806 0.05993 Eigenvalues --- 0.06987 0.07796 0.13360 0.15309 0.15843 Eigenvalues --- 0.15904 0.15967 0.16066 0.16414 0.16474 Eigenvalues --- 0.19480 0.22045 0.24140 0.29936 0.30197 Eigenvalues --- 0.31138 0.32979 0.33837 0.34113 0.34322 Eigenvalues --- 0.34353 0.34375 0.34425 0.36279 0.37788 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-1.95735688D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53140 0.39688 -0.10779 -0.12514 0.32837 RFO-DIIS coefs: -0.02371 Iteration 1 RMS(Cart)= 0.00245776 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79647 0.00002 0.00039 -0.00049 -0.00010 2.79637 R2 2.79664 0.00002 0.00040 -0.00040 -0.00000 2.79663 R3 2.79646 -0.00000 -0.00000 0.00004 0.00004 2.79650 R4 6.00177 -0.01990 0.00000 0.00000 0.00000 6.00177 R5 2.06340 -0.00001 -0.00001 0.00003 0.00002 2.06342 R6 2.06131 -0.00000 -0.00015 0.00015 -0.00000 2.06131 R7 2.09030 0.00002 0.00007 -0.00006 0.00001 2.09030 R8 2.06144 -0.00001 -0.00026 0.00021 -0.00005 2.06138 R9 2.09004 0.00002 -0.00019 0.00015 -0.00004 2.09001 R10 2.06345 -0.00000 -0.00001 0.00003 0.00002 2.06347 R11 2.06347 -0.00003 -0.00029 0.00028 -0.00001 2.06346 R12 2.06118 -0.00001 -0.00027 0.00021 -0.00006 2.06112 R13 2.09032 -0.00000 -0.00011 -0.00008 -0.00018 2.09014 A1 2.08569 0.00000 0.00019 -0.00003 0.00016 2.08584 A2 2.08456 -0.00000 0.00021 -0.00012 0.00010 2.08466 A3 1.64090 0.00006 0.00034 0.00034 0.00068 1.64158 A4 2.08342 0.00000 -0.00024 0.00011 -0.00013 2.08329 A5 1.65175 -0.00001 -0.00016 0.00005 -0.00011 1.65164 A6 1.64638 -0.00006 -0.00080 -0.00025 -0.00106 1.64533 A7 1.94604 0.00002 0.00018 -0.00031 -0.00013 1.94591 A8 1.96781 0.00002 0.00008 0.00011 0.00018 1.96799 A9 1.86251 -0.00001 -0.00009 -0.00004 -0.00014 1.86238 A10 1.92788 -0.00001 -0.00017 0.00029 0.00012 1.92799 A11 1.86731 -0.00000 -0.00007 -0.00003 -0.00010 1.86721 A12 1.88733 -0.00001 0.00007 -0.00002 0.00005 1.88737 A13 1.96717 0.00001 0.00020 -0.00011 0.00010 1.96727 A14 1.86324 -0.00000 0.00028 -0.00034 -0.00006 1.86318 A15 1.94758 0.00001 -0.00024 0.00005 -0.00018 1.94740 A16 1.88654 -0.00000 0.00023 -0.00005 0.00018 1.88672 A17 1.92791 -0.00000 -0.00033 0.00040 0.00007 1.92797 A18 1.86636 -0.00001 -0.00013 0.00002 -0.00011 1.86625 A19 1.94555 -0.00005 -0.00077 -0.00002 -0.00079 1.94476 A20 1.96777 0.00002 0.00026 -0.00024 0.00003 1.96780 A21 1.86367 0.00001 0.00044 0.00014 0.00059 1.86426 A22 1.92772 0.00001 -0.00036 0.00007 -0.00028 1.92744 A23 1.86632 0.00003 -0.00015 0.00003 -0.00012 1.86620 A24 1.88787 -0.00000 0.00061 0.00003 0.00065 1.88852 D1 -2.65460 -0.00001 0.00130 -0.00015 0.00115 -2.65344 D2 -0.47422 0.00001 0.00127 0.00008 0.00135 -0.47288 D3 1.59531 -0.00000 0.00134 0.00008 0.00142 1.59673 D4 0.74715 -0.00002 0.00063 -0.00001 0.00063 0.74778 D5 2.92752 -0.00001 0.00060 0.00022 0.00082 2.92834 D6 -1.28613 -0.00002 0.00067 0.00022 0.00089 -1.28524 D7 -0.95054 0.00002 0.00134 0.00011 0.00144 -0.94909 D8 1.22984 0.00003 0.00131 0.00033 0.00164 1.23147 D9 -2.98382 0.00002 0.00138 0.00033 0.00171 -2.98211 D10 2.92932 0.00002 0.00116 0.00034 0.00150 2.93082 D11 -1.28521 0.00002 0.00174 -0.00000 0.00174 -1.28347 D12 0.74818 0.00001 0.00163 -0.00015 0.00148 0.74966 D13 -0.47226 0.00003 0.00190 0.00016 0.00206 -0.47020 D14 1.59640 0.00003 0.00248 -0.00018 0.00230 1.59870 D15 -2.65339 0.00002 0.00236 -0.00033 0.00204 -2.65135 D16 1.23153 -0.00004 0.00084 -0.00008 0.00076 1.23228 D17 -2.98300 -0.00004 0.00142 -0.00042 0.00099 -2.98200 D18 -0.94961 -0.00005 0.00130 -0.00057 0.00073 -0.94887 D19 -2.64415 0.00001 0.00576 -0.00005 0.00571 -2.63844 D20 -0.46440 -0.00001 0.00489 -0.00015 0.00474 -0.45966 D21 1.60652 -0.00000 0.00609 -0.00016 0.00593 1.61245 D22 0.75726 -0.00001 0.00503 0.00011 0.00514 0.76240 D23 2.93700 -0.00002 0.00416 0.00001 0.00417 2.94117 D24 -1.27526 -0.00001 0.00536 0.00000 0.00536 -1.26990 D25 -0.94964 0.00004 0.00572 0.00018 0.00590 -0.94374 D26 1.23011 0.00002 0.00485 0.00008 0.00493 1.23503 D27 -2.98216 0.00003 0.00605 0.00007 0.00612 -2.97604 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.009939 0.001800 NO RMS Displacement 0.002458 0.001200 NO Predicted change in Energy=-5.437258D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190725 -0.339631 0.116343 2 6 0 -0.038021 -0.060861 1.561580 3 1 0 1.006620 0.113705 1.827147 4 1 0 -0.661133 0.768207 1.899539 5 1 0 -0.359346 -0.973773 2.097199 6 6 0 -1.460926 0.002246 -0.561783 7 1 0 -1.385692 -0.050755 -1.648731 8 1 0 -2.208790 -0.742992 -0.232360 9 1 0 -1.830512 0.981928 -0.251992 10 6 0 0.771265 -1.240797 -0.556274 11 1 0 0.884847 -0.986528 -1.612102 12 1 0 1.743891 -1.263084 -0.063195 13 1 0 0.339407 -2.258207 -0.514737 14 17 0 1.302956 2.314836 -0.783486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479777 0.000000 3 H 2.136820 1.091913 0.000000 4 H 2.151366 1.090797 1.793045 0.000000 5 H 2.086710 1.106141 1.766749 1.778943 0.000000 6 C 1.479914 2.556817 3.436305 2.698976 3.039125 7 H 2.151019 3.481726 4.222787 3.712937 3.992160 8 H 2.087313 2.897544 3.913356 3.037096 2.983378 9 H 2.138011 2.754900 3.622975 2.458090 3.392314 10 C 1.479844 2.555876 2.751502 3.481218 2.896637 11 H 2.136084 3.432317 3.613001 4.219096 3.912428 12 H 2.151218 2.694521 2.452042 3.709798 3.028962 13 H 2.088118 3.046617 3.399347 3.998623 2.993366 14 Cl 3.176000 3.597428 3.427564 3.667197 4.677238 6 7 8 9 10 6 C 0.000000 7 H 1.090836 0.000000 8 H 1.105983 1.778423 0.000000 9 H 1.091943 1.793092 1.766020 0.000000 10 C 2.554969 2.694833 3.038660 3.435453 0.000000 11 H 2.753814 2.456086 3.396113 3.619101 1.091936 12 H 3.481451 3.711867 3.990337 4.225172 1.090699 13 H 2.890167 3.022376 2.978073 3.908460 1.106052 14 Cl 3.610578 3.684223 4.688967 3.446412 3.602339 11 12 13 14 11 H 0.000000 12 H 1.792639 0.000000 13 H 1.766036 1.779532 0.000000 14 Cl 3.429348 3.676242 4.681173 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4158651 1.7159064 1.7153930 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.2082300690 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.190725 -0.339631 0.116343 2 C 2 1.9255 1.100 -0.038021 -0.060861 1.561580 3 H 3 1.4430 1.100 1.006620 0.113705 1.827147 4 H 4 1.4430 1.100 -0.661133 0.768207 1.899539 5 H 5 1.4430 1.100 -0.359346 -0.973773 2.097199 6 C 6 1.9255 1.100 -1.460926 0.002246 -0.561783 7 H 7 1.4430 1.100 -1.385692 -0.050755 -1.648731 8 H 8 1.4430 1.100 -2.208790 -0.742992 -0.232360 9 H 9 1.4430 1.100 -1.830512 0.981928 -0.251992 10 C 10 1.9255 1.100 0.771265 -1.240797 -0.556274 11 H 11 1.4430 1.100 0.884847 -0.986528 -1.612102 12 H 12 1.4430 1.100 1.743891 -1.263084 -0.063195 13 H 13 1.4430 1.100 0.339407 -2.258207 -0.514737 14 Cl 14 1.9735 1.100 1.302956 2.314836 -0.783486 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.10D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000027 -0.000611 -0.000569 Rot= 1.000000 0.000286 -0.000119 0.000066 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4472523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1199. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1200 1110. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1199. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1200 1110. Error on total polarization charges = 0.00613 SCF Done: E(RB3LYP) = -617.998337941 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009322303 0.016588220 -0.005592554 2 6 -0.000001632 0.000002381 -0.000014903 3 1 -0.000013789 -0.000005579 0.000014489 4 1 -0.000010883 -0.000014444 0.000014752 5 1 -0.000012978 -0.000019043 0.000009315 6 6 0.000043079 0.000045647 -0.000022400 7 1 0.000001054 0.000000778 -0.000004710 8 1 -0.000027781 -0.000009706 0.000002167 9 1 -0.000010226 -0.000001546 -0.000005834 10 6 0.000050999 0.000071326 -0.000042749 11 1 0.000002790 0.000026537 0.000015139 12 1 0.000004863 -0.000021594 0.000004901 13 1 -0.000009496 -0.000021676 0.000015250 14 17 -0.009338304 -0.016641301 0.005607137 ------------------------------------------------------------------- Cartesian Forces: Max 0.016641301 RMS 0.004334103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019889079 RMS 0.002486205 Search for a local minimum. Step number 16 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 DE= -5.97D-07 DEPred=-5.44D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.73D-02 DXMaxT set to 2.26D-01 ITU= 0 1 -1 1 1 0 -1 0 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00001 0.00030 0.00329 0.00605 0.02688 Eigenvalues --- 0.03368 0.04979 0.05135 0.05649 0.05870 Eigenvalues --- 0.06591 0.07323 0.12145 0.15420 0.15727 Eigenvalues --- 0.15892 0.16012 0.16074 0.16341 0.16669 Eigenvalues --- 0.17886 0.21762 0.23878 0.28955 0.29991 Eigenvalues --- 0.30365 0.33570 0.33822 0.33940 0.34163 Eigenvalues --- 0.34334 0.34368 0.34394 0.35514 0.36846 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.40D-06 Eigenvector: D23 D24 D26 D27 D20 1 0.36460 0.35973 0.32862 0.32375 0.29610 D21 D22 D25 D19 D11 1 0.29123 0.27670 0.24072 0.20820 0.16052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-2.09531433D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.86846 -2.00000 -0.04699 0.33427 -0.15574 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00788514 RMS(Int)= 0.00005375 Iteration 2 RMS(Cart)= 0.00005502 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79637 0.00001 -0.00015 -0.00027 -0.00041 2.79596 R2 2.79663 0.00002 -0.00001 -0.00023 -0.00024 2.79639 R3 2.79650 0.00000 0.00002 -0.00003 -0.00002 2.79648 R4 6.00177 -0.01989 -0.00000 0.00000 0.00000 6.00177 R5 2.06342 -0.00001 0.00006 0.00005 0.00011 2.06352 R6 2.06131 -0.00000 0.00001 0.00012 0.00014 2.06145 R7 2.09030 0.00002 -0.00002 -0.00011 -0.00013 2.09017 R8 2.06138 0.00000 -0.00002 -0.00006 -0.00008 2.06130 R9 2.09001 0.00003 -0.00002 0.00002 -0.00000 2.09000 R10 2.06347 0.00000 0.00005 0.00007 0.00012 2.06359 R11 2.06346 -0.00001 0.00004 0.00017 0.00021 2.06367 R12 2.06112 0.00001 -0.00003 -0.00015 -0.00018 2.06094 R13 2.09014 0.00003 -0.00021 0.00010 -0.00012 2.09002 A1 2.08584 -0.00001 0.00013 -0.00083 -0.00070 2.08515 A2 2.08466 0.00001 0.00010 0.00096 0.00105 2.08571 A3 1.64158 0.00005 0.00100 0.00122 0.00222 1.64380 A4 2.08329 0.00001 -0.00011 -0.00031 -0.00042 2.08287 A5 1.65164 -0.00001 -0.00004 0.00029 0.00025 1.65189 A6 1.64533 -0.00005 -0.00141 -0.00081 -0.00222 1.64311 A7 1.94591 0.00001 -0.00034 0.00016 -0.00018 1.94573 A8 1.96799 0.00002 0.00030 0.00010 0.00040 1.96839 A9 1.86238 -0.00000 -0.00008 -0.00010 -0.00018 1.86220 A10 1.92799 -0.00001 0.00014 0.00036 0.00051 1.92850 A11 1.86721 -0.00001 -0.00026 -0.00039 -0.00065 1.86656 A12 1.88737 -0.00001 0.00022 -0.00019 0.00003 1.88740 A13 1.96727 0.00000 0.00027 0.00075 0.00103 1.96830 A14 1.86318 0.00001 -0.00008 -0.00053 -0.00061 1.86257 A15 1.94740 0.00001 -0.00038 -0.00001 -0.00040 1.94700 A16 1.88672 -0.00001 0.00037 0.00002 0.00039 1.88710 A17 1.92797 -0.00001 0.00008 0.00048 0.00056 1.92853 A18 1.86625 -0.00001 -0.00027 -0.00084 -0.00111 1.86514 A19 1.94476 -0.00003 -0.00113 -0.00002 -0.00115 1.94360 A20 1.96780 0.00003 0.00009 0.00128 0.00137 1.96917 A21 1.86426 -0.00001 0.00069 -0.00143 -0.00074 1.86352 A22 1.92744 0.00000 -0.00034 0.00037 0.00002 1.92746 A23 1.86620 0.00002 -0.00015 -0.00075 -0.00090 1.86530 A24 1.88852 -0.00001 0.00094 0.00039 0.00133 1.88985 D1 -2.65344 -0.00001 0.00287 0.00085 0.00371 -2.64973 D2 -0.47288 0.00000 0.00302 0.00153 0.00455 -0.46832 D3 1.59673 -0.00000 0.00341 0.00129 0.00470 1.60142 D4 0.74778 -0.00001 0.00238 0.00168 0.00406 0.75184 D5 2.92834 -0.00000 0.00253 0.00237 0.00490 2.93324 D6 -1.28524 -0.00001 0.00292 0.00213 0.00505 -1.28019 D7 -0.94909 0.00001 0.00342 0.00177 0.00519 -0.94390 D8 1.23147 0.00002 0.00357 0.00246 0.00603 1.23751 D9 -2.98211 0.00002 0.00396 0.00222 0.00618 -2.97593 D10 2.93082 0.00002 0.00329 0.00363 0.00692 2.93773 D11 -1.28347 0.00002 0.00385 0.00374 0.00759 -1.27588 D12 0.74966 0.00001 0.00327 0.00242 0.00569 0.75535 D13 -0.47020 0.00003 0.00381 0.00298 0.00679 -0.46341 D14 1.59870 0.00003 0.00437 0.00309 0.00746 1.60616 D15 -2.65135 0.00002 0.00379 0.00177 0.00556 -2.64579 D16 1.23228 -0.00003 0.00214 0.00217 0.00430 1.23659 D17 -2.98200 -0.00004 0.00270 0.00228 0.00498 -2.97703 D18 -0.94887 -0.00004 0.00212 0.00096 0.00308 -0.94580 D19 -2.63844 -0.00000 0.00922 0.00625 0.01547 -2.62297 D20 -0.45966 -0.00000 0.00794 0.00771 0.01565 -0.44402 D21 1.61245 -0.00001 0.00959 0.00800 0.01759 1.63004 D22 0.76240 -0.00001 0.00869 0.00717 0.01586 0.77826 D23 2.94117 -0.00001 0.00742 0.00862 0.01604 2.95721 D24 -1.26990 -0.00001 0.00906 0.00892 0.01798 -1.25192 D25 -0.94374 0.00003 0.00957 0.00734 0.01691 -0.92683 D26 1.23503 0.00003 0.00830 0.00879 0.01709 1.25212 D27 -2.97604 0.00002 0.00994 0.00909 0.01903 -2.95701 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.029666 0.001800 NO RMS Displacement 0.007886 0.001200 NO Predicted change in Energy=-7.914636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190204 -0.339503 0.117101 2 6 0 -0.038488 -0.060039 1.562084 3 1 0 1.005467 0.119612 1.827185 4 1 0 -0.666065 0.765434 1.900816 5 1 0 -0.354239 -0.974904 2.097546 6 6 0 -1.460817 0.000844 -0.560747 7 1 0 -1.388735 -0.058592 -1.647530 8 1 0 -2.209318 -0.740713 -0.224540 9 1 0 -1.828151 0.982721 -0.255031 10 6 0 0.772185 -1.239854 -0.556017 11 1 0 0.896169 -0.974557 -1.608068 12 1 0 1.740471 -1.274491 -0.055378 13 1 0 0.331935 -2.254123 -0.530435 14 17 0 1.303629 2.312458 -0.789838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479559 0.000000 3 H 2.136541 1.091969 0.000000 4 H 2.151504 1.090870 1.793468 0.000000 5 H 2.086337 1.106072 1.766313 1.778964 0.000000 6 C 1.479787 2.556000 3.434950 2.697317 3.040250 7 H 2.151583 3.482067 4.223459 3.713762 3.991917 8 H 2.086746 2.892723 3.909550 3.027746 2.981316 9 H 2.137669 2.755385 3.620770 2.458726 3.396959 10 C 1.479835 2.556463 2.753583 3.482208 2.894896 11 H 2.135347 3.429255 3.606954 4.216682 3.910894 12 H 2.152082 2.693654 2.455158 3.712062 3.018716 13 H 2.087511 3.054481 3.412717 4.003088 3.002252 14 Cl 3.176000 3.600216 3.427286 3.675949 4.678917 6 7 8 9 10 6 C 0.000000 7 H 1.090792 0.000000 8 H 1.105982 1.778636 0.000000 9 H 1.092007 1.793453 1.765345 0.000000 10 C 2.554536 2.693763 3.041115 3.433974 0.000000 11 H 2.757475 2.461978 3.407768 3.617121 1.092047 12 H 3.482832 3.715547 3.989282 4.227284 1.090603 13 H 2.880930 3.004824 2.973542 3.901151 1.105991 14 Cl 3.610845 3.688677 4.688519 3.444164 3.599448 11 12 13 14 11 H 0.000000 12 H 1.792666 0.000000 13 H 1.765486 1.780261 0.000000 14 Cl 3.411743 3.687338 4.676018 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4165186 1.7159408 1.7153181 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.2166046199 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.190204 -0.339503 0.117101 2 C 2 1.9255 1.100 -0.038488 -0.060039 1.562084 3 H 3 1.4430 1.100 1.005467 0.119612 1.827185 4 H 4 1.4430 1.100 -0.666065 0.765434 1.900816 5 H 5 1.4430 1.100 -0.354239 -0.974904 2.097546 6 C 6 1.9255 1.100 -1.460817 0.000844 -0.560747 7 H 7 1.4430 1.100 -1.388735 -0.058592 -1.647530 8 H 8 1.4430 1.100 -2.209318 -0.740713 -0.224540 9 H 9 1.4430 1.100 -1.828151 0.982721 -0.255031 10 C 10 1.9255 1.100 0.772185 -1.239854 -0.556017 11 H 11 1.4430 1.100 0.896169 -0.974557 -1.608068 12 H 12 1.4430 1.100 1.740471 -1.274491 -0.055378 13 H 13 1.4430 1.100 0.331935 -2.254123 -0.530435 14 Cl 14 1.9735 1.100 1.303629 2.312458 -0.789838 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.09D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.000603 -0.000784 -0.001713 Rot= 1.000000 0.000707 -0.000284 0.000101 Ang= 0.09 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4428675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 540. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 749 520. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 539. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1204 1107. Error on total polarization charges = 0.00609 SCF Done: E(RB3LYP) = -617.998337645 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009336744 0.016595425 -0.005709132 2 6 0.000061863 0.000017040 0.000052286 3 1 -0.000020657 0.000027391 -0.000005762 4 1 0.000049636 -0.000022959 -0.000009518 5 1 -0.000024285 -0.000065720 0.000022413 6 6 -0.000091905 0.000011355 0.000042624 7 1 0.000043625 0.000040055 -0.000021318 8 1 -0.000033186 -0.000031615 -0.000031938 9 1 0.000037479 0.000016087 -0.000070344 10 6 -0.000118393 -0.000032210 -0.000000207 11 1 -0.000007345 0.000038972 0.000042672 12 1 0.000029539 0.000046090 0.000030455 13 1 0.000065827 -0.000065962 -0.000011627 14 17 -0.009328942 -0.016573948 0.005669394 ------------------------------------------------------------------- Cartesian Forces: Max 0.016595425 RMS 0.004334567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019846077 RMS 0.002481159 Search for a local minimum. Step number 17 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 13 14 15 16 17 DE= 2.96D-07 DEPred=-7.91D-07 R=-3.74D-01 Trust test=-3.74D-01 RLast= 5.60D-02 DXMaxT set to 1.13D-01 ITU= -1 0 1 -1 1 1 0 -1 0 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00001 0.00063 0.00356 0.01003 0.01989 Eigenvalues --- 0.04369 0.04751 0.05167 0.05541 0.05871 Eigenvalues --- 0.06223 0.07148 0.13332 0.15489 0.15768 Eigenvalues --- 0.15941 0.16096 0.16146 0.16315 0.17147 Eigenvalues --- 0.17712 0.22240 0.23590 0.29645 0.30050 Eigenvalues --- 0.30287 0.33583 0.33749 0.33862 0.34274 Eigenvalues --- 0.34372 0.34390 0.34506 0.35091 0.37991 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is 1.05D-05 Eigenvector: D9 D3 D8 D6 D7 1 0.30289 0.29456 0.27066 0.26752 0.26700 D2 D1 D14 D5 D4 1 0.26233 0.25867 0.24004 0.23529 0.23163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.48009503D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 28 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.52833 0.02171 0.44996 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03558755 RMS(Int)= 0.00086480 Iteration 2 RMS(Cart)= 0.00090132 RMS(Int)= 0.00003254 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00003253 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79596 0.00006 0.00024 -0.00165 -0.00141 2.79455 R2 2.79639 0.00008 0.00011 -0.00275 -0.00264 2.79376 R3 2.79648 -0.00004 -0.00001 0.00395 0.00394 2.80042 R4 6.00177 -0.01985 -0.00000 0.00000 0.00000 6.00177 R5 2.06352 -0.00001 -0.00006 0.00085 0.00080 2.06432 R6 2.06145 -0.00005 -0.00006 -0.00032 -0.00038 2.06106 R7 2.09017 0.00007 0.00006 -0.00036 -0.00030 2.08987 R8 2.06130 0.00002 0.00006 -0.00244 -0.00238 2.05892 R9 2.09000 0.00004 0.00002 0.00137 0.00139 2.09139 R10 2.06359 -0.00002 -0.00006 0.00038 0.00031 2.06391 R11 2.06367 -0.00003 -0.00009 -0.00154 -0.00163 2.06203 R12 2.06094 0.00004 0.00011 -0.00029 -0.00018 2.06076 R13 2.09002 0.00004 0.00014 -0.00596 -0.00583 2.08419 A1 2.08515 0.00015 0.00026 0.00591 0.00615 2.09130 A2 2.08571 -0.00014 -0.00054 -0.00651 -0.00706 2.07865 A3 1.64380 0.00001 -0.00135 0.01693 0.01555 1.65935 A4 2.08287 -0.00000 0.00026 0.00251 0.00276 2.08563 A5 1.65189 -0.00003 -0.00007 -0.00659 -0.00668 1.64521 A6 1.64311 -0.00000 0.00152 -0.01777 -0.01622 1.62689 A7 1.94573 -0.00001 0.00015 -0.00737 -0.00723 1.93849 A8 1.96839 0.00002 -0.00027 0.00779 0.00752 1.97591 A9 1.86220 -0.00001 0.00015 -0.00185 -0.00172 1.86048 A10 1.92850 -0.00002 -0.00029 0.00105 0.00077 1.92927 A11 1.86656 0.00001 0.00035 -0.00402 -0.00370 1.86286 A12 1.88740 0.00001 -0.00003 0.00402 0.00398 1.89138 A13 1.96830 -0.00006 -0.00053 0.00487 0.00434 1.97264 A14 1.86257 0.00006 0.00031 -0.00783 -0.00754 1.85503 A15 1.94700 0.00001 0.00027 -0.00343 -0.00318 1.94382 A16 1.88710 0.00000 -0.00026 0.00441 0.00415 1.89126 A17 1.92853 -0.00002 -0.00029 0.00672 0.00642 1.93495 A18 1.86514 0.00001 0.00057 -0.00563 -0.00511 1.86003 A19 1.94360 -0.00007 0.00090 -0.00727 -0.00645 1.93715 A20 1.96917 -0.00007 -0.00066 -0.00807 -0.00880 1.96037 A21 1.86352 0.00015 0.00008 0.01406 0.01416 1.87768 A22 1.92746 0.00003 0.00012 -0.00759 -0.00761 1.91985 A23 1.86530 -0.00001 0.00048 0.00637 0.00685 1.87215 A24 1.88985 -0.00003 -0.00092 0.00453 0.00364 1.89349 D1 -2.64973 0.00002 -0.00227 0.06703 0.06474 -2.58499 D2 -0.46832 -0.00000 -0.00275 0.06864 0.06586 -0.40247 D3 1.60142 0.00001 -0.00286 0.07684 0.07395 1.67537 D4 0.75184 -0.00000 -0.00220 0.05839 0.05619 0.80803 D5 2.93324 -0.00002 -0.00268 0.06001 0.05731 2.99055 D6 -1.28019 -0.00001 -0.00278 0.06820 0.06540 -1.21479 D7 -0.94390 0.00002 -0.00310 0.07011 0.06706 -0.87684 D8 1.23751 -0.00001 -0.00358 0.07173 0.06818 1.30568 D9 -2.97593 0.00001 -0.00368 0.07992 0.07627 -2.89966 D10 2.93773 -0.00002 -0.00394 0.05157 0.04761 2.98534 D11 -1.27588 -0.00001 -0.00436 0.05472 0.05032 -1.22556 D12 0.75535 0.00005 -0.00335 0.04153 0.03816 0.79351 D13 -0.46341 -0.00002 -0.00413 0.05883 0.05472 -0.40869 D14 1.60616 -0.00001 -0.00455 0.06199 0.05743 1.66359 D15 -2.64579 0.00005 -0.00354 0.04879 0.04527 -2.60052 D16 1.23659 -0.00004 -0.00237 0.03484 0.03250 1.26908 D17 -2.97703 -0.00003 -0.00279 0.03800 0.03520 -2.94182 D18 -0.94580 0.00003 -0.00178 0.02480 0.02305 -0.92275 D19 -2.62297 0.00004 -0.00987 0.00122 -0.00871 -2.63168 D20 -0.44402 -0.00002 -0.00951 -0.02079 -0.03029 -0.47431 D21 1.63004 0.00000 -0.01097 -0.01078 -0.02179 1.60826 D22 0.77826 -0.00000 -0.00979 -0.00791 -0.01774 0.76052 D23 2.95721 -0.00006 -0.00944 -0.02992 -0.03932 2.91789 D24 -1.25192 -0.00004 -0.01089 -0.01991 -0.03082 -1.28274 D25 -0.92683 0.00003 -0.01063 0.00959 -0.00104 -0.92787 D26 1.25212 -0.00003 -0.01028 -0.01242 -0.02262 1.22950 D27 -2.95701 -0.00001 -0.01173 -0.00241 -0.01412 -2.97112 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.102128 0.001800 NO RMS Displacement 0.035571 0.001200 NO Predicted change in Energy=-7.002401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199487 -0.340118 0.119070 2 6 0 -0.049535 -0.072856 1.565780 3 1 0 0.988238 0.157885 1.816979 4 1 0 -0.714677 0.711390 1.929236 5 1 0 -0.302040 -1.014029 2.088730 6 6 0 -1.460036 0.014249 -0.567284 7 1 0 -1.397747 -0.084488 -1.650546 8 1 0 -2.225215 -0.693949 -0.196095 9 1 0 -1.798613 1.013969 -0.286636 10 6 0 0.768911 -1.239065 -0.551891 11 1 0 0.888927 -0.969955 -1.602535 12 1 0 1.739860 -1.246367 -0.055494 13 1 0 0.352584 -2.259908 -0.520941 14 17 0 1.322669 2.287536 -0.811227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478812 0.000000 3 H 2.131102 1.092390 0.000000 4 H 2.155874 1.090667 1.794126 0.000000 5 H 2.084283 1.105913 1.764100 1.781230 0.000000 6 C 1.478392 2.558723 3.420437 2.697069 3.074529 7 H 2.152374 3.487486 4.216088 3.730261 4.005847 8 H 2.080408 2.867672 3.886434 2.962049 3.003578 9 H 2.134327 2.769820 3.595082 2.485269 3.463362 10 C 1.481920 2.552337 2.758825 3.487305 2.858401 11 H 2.131962 3.423991 3.602077 4.227514 3.878890 12 H 2.147749 2.684696 2.458254 3.714393 2.970022 13 H 2.097615 3.049475 3.422812 3.996376 2.964984 14 Cl 3.176000 3.620021 3.399224 3.761004 4.685057 6 7 8 9 10 6 C 0.000000 7 H 1.089534 0.000000 8 H 1.106718 1.780891 0.000000 9 H 1.092172 1.796539 1.762718 0.000000 10 C 2.557194 2.689702 3.064071 3.426179 0.000000 11 H 2.749187 2.452598 3.428138 3.590323 1.091182 12 H 3.477128 3.706579 4.005839 4.205156 1.090506 13 H 2.908527 3.011996 3.033612 3.924388 1.102908 14 Cl 3.601498 3.705619 4.674946 3.411681 3.579220 11 12 13 14 11 H 0.000000 12 H 1.787128 0.000000 13 H 1.766774 1.780011 0.000000 14 Cl 3.380169 3.637808 4.658817 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4172188 1.7195135 1.7174610 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.3245276160 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.199487 -0.340118 0.119070 2 C 2 1.9255 1.100 -0.049535 -0.072856 1.565780 3 H 3 1.4430 1.100 0.988238 0.157885 1.816979 4 H 4 1.4430 1.100 -0.714677 0.711390 1.929236 5 H 5 1.4430 1.100 -0.302040 -1.014029 2.088730 6 C 6 1.9255 1.100 -1.460036 0.014249 -0.567284 7 H 7 1.4430 1.100 -1.397747 -0.084488 -1.650546 8 H 8 1.4430 1.100 -2.225215 -0.693949 -0.196095 9 H 9 1.4430 1.100 -1.798613 1.013969 -0.286636 10 C 10 1.9255 1.100 0.768911 -1.239065 -0.551891 11 H 11 1.4430 1.100 0.888927 -0.969955 -1.602535 12 H 12 1.4430 1.100 1.739860 -1.246367 -0.055494 13 H 13 1.4430 1.100 0.352584 -2.259908 -0.520941 14 Cl 14 1.9735 1.100 1.322669 2.287536 -0.811227 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.01D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.000552 -0.009605 -0.007886 Rot= 0.999991 0.002398 0.000092 0.003487 Ang= 0.49 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4421388. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1213. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1213 401. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1213. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 693 251. Error on total polarization charges = 0.00617 SCF Done: E(RB3LYP) = -617.998252214 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010458638 0.015612601 -0.006939032 2 6 -0.000203360 -0.000293275 0.000271241 3 1 -0.000095346 0.000118855 0.000173441 4 1 0.000025049 0.000242024 -0.000260730 5 1 0.000004446 0.000132727 0.000188219 6 6 -0.000774065 -0.001106671 0.002068157 7 1 0.000169191 0.000396461 -0.000597185 8 1 -0.000237239 0.000182666 -0.000468857 9 1 0.000022554 0.000186804 -0.000340702 10 6 0.000980060 0.003046309 -0.000010670 11 1 -0.000147178 -0.000393873 -0.000642435 12 1 0.000152523 -0.000796404 0.000341375 13 1 -0.000960435 -0.001158717 0.000318316 14 17 -0.009394839 -0.016169507 0.005898862 ------------------------------------------------------------------- Cartesian Forces: Max 0.016169507 RMS 0.004384249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019608328 RMS 0.002483060 Search for a local minimum. Step number 18 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 12 13 14 15 16 17 18 DE= 8.54D-05 DEPred=-7.00D-06 R=-1.22D+01 Trust test=-1.22D+01 RLast= 2.52D-01 DXMaxT set to 5.64D-02 ITU= -1 -1 0 1 -1 1 1 0 -1 0 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00002 0.00085 0.00369 0.01840 0.02179 Eigenvalues --- 0.04503 0.04731 0.05231 0.05548 0.05878 Eigenvalues --- 0.06344 0.07206 0.14572 0.15555 0.15782 Eigenvalues --- 0.15967 0.16095 0.16152 0.16404 0.17225 Eigenvalues --- 0.17725 0.22554 0.23715 0.29715 0.30113 Eigenvalues --- 0.30302 0.33734 0.33844 0.34214 0.34276 Eigenvalues --- 0.34369 0.34390 0.34572 0.35448 0.38458 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is 1.58D-05 Eigenvector: D27 D21 D24 D25 D19 1 0.33047 0.33019 0.32499 0.29936 0.29908 D22 D26 D20 D23 D14 1 0.29388 0.28570 0.28542 0.28023 0.12821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.63566527D-04. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 25 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.26819 0.30423 0.42758 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02706770 RMS(Int)= 0.00051512 Iteration 2 RMS(Cart)= 0.00053638 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000633 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79455 0.00038 0.00121 0.00000 0.00121 2.79576 R2 2.79376 0.00031 0.00203 0.00000 0.00203 2.79579 R3 2.80042 -0.00041 -0.00288 0.00000 -0.00288 2.79755 R4 6.00177 -0.01961 -0.00000 0.00000 0.00000 6.00177 R5 2.06432 -0.00002 -0.00063 0.00000 -0.00063 2.06369 R6 2.06106 0.00007 0.00022 0.00000 0.00022 2.06128 R7 2.08987 -0.00003 0.00028 0.00000 0.00028 2.09015 R8 2.05892 0.00056 0.00178 0.00000 0.00178 2.06070 R9 2.09139 -0.00010 -0.00102 0.00000 -0.00102 2.09038 R10 2.06391 0.00008 -0.00028 0.00000 -0.00028 2.06363 R11 2.06203 0.00051 0.00111 0.00000 0.00111 2.06314 R12 2.06076 0.00029 0.00021 0.00000 0.00021 2.06097 R13 2.08419 0.00144 0.00431 0.00000 0.00431 2.08851 A1 2.09130 -0.00095 -0.00421 0.00000 -0.00420 2.08710 A2 2.07865 0.00076 0.00472 0.00000 0.00472 2.08337 A3 1.65935 -0.00021 -0.01233 0.00000 -0.01232 1.64703 A4 2.08563 0.00017 -0.00184 0.00000 -0.00184 2.08379 A5 1.64521 0.00020 0.00478 0.00000 0.00479 1.65000 A6 1.62689 0.00010 0.01282 0.00000 0.01281 1.63970 A7 1.93849 0.00030 0.00537 0.00000 0.00537 1.94387 A8 1.97591 -0.00053 -0.00567 0.00000 -0.00568 1.97023 A9 1.86048 0.00043 0.00134 0.00000 0.00134 1.86182 A10 1.92927 -0.00005 -0.00078 0.00000 -0.00078 1.92849 A11 1.86286 -0.00018 0.00298 0.00000 0.00299 1.86585 A12 1.89138 0.00005 -0.00292 0.00000 -0.00292 1.88846 A13 1.97264 -0.00023 -0.00362 0.00000 -0.00362 1.96902 A14 1.85503 0.00085 0.00578 0.00000 0.00578 1.86081 A15 1.94382 0.00010 0.00250 0.00000 0.00250 1.94633 A16 1.89126 -0.00021 -0.00320 0.00000 -0.00321 1.88805 A17 1.93495 -0.00028 -0.00494 0.00000 -0.00494 1.93002 A18 1.86003 -0.00019 0.00421 0.00000 0.00422 1.86426 A19 1.93715 0.00053 0.00521 0.00000 0.00523 1.94238 A20 1.96037 0.00065 0.00585 0.00000 0.00586 1.96624 A21 1.87768 -0.00114 -0.01005 0.00000 -0.01005 1.86763 A22 1.91985 -0.00005 0.00556 0.00000 0.00558 1.92544 A23 1.87215 0.00002 -0.00463 0.00000 -0.00463 1.86752 A24 1.89349 -0.00008 -0.00323 0.00000 -0.00323 1.89026 D1 -2.58499 0.00011 -0.04896 0.00000 -0.04896 -2.63395 D2 -0.40247 -0.00013 -0.05014 0.00000 -0.05013 -0.45260 D3 1.67537 -0.00009 -0.05612 0.00000 -0.05612 1.61925 D4 0.80803 0.00017 -0.04286 0.00000 -0.04286 0.76517 D5 2.99055 -0.00007 -0.04404 0.00000 -0.04403 2.94652 D6 -1.21479 -0.00003 -0.05002 0.00000 -0.05002 -1.26481 D7 -0.87684 0.00005 -0.05130 0.00000 -0.05131 -0.92815 D8 1.30568 -0.00018 -0.05247 0.00000 -0.05248 1.25321 D9 -2.89966 -0.00014 -0.05846 0.00000 -0.05846 -2.95812 D10 2.98534 -0.00038 -0.03780 0.00000 -0.03779 2.94755 D11 -1.22556 -0.00021 -0.04007 0.00000 -0.04006 -1.26562 D12 0.79351 0.00010 -0.03036 0.00000 -0.03036 0.76316 D13 -0.40869 -0.00035 -0.04295 0.00000 -0.04295 -0.45164 D14 1.66359 -0.00019 -0.04522 0.00000 -0.04521 1.61838 D15 -2.60052 0.00012 -0.03551 0.00000 -0.03551 -2.63603 D16 1.26908 -0.00010 -0.02562 0.00000 -0.02562 1.24346 D17 -2.94182 0.00006 -0.02789 0.00000 -0.02789 -2.96971 D18 -0.92275 0.00037 -0.01818 0.00000 -0.01819 -0.94094 D19 -2.63168 -0.00040 -0.00024 0.00000 -0.00023 -2.63191 D20 -0.47431 0.00042 0.01548 0.00000 0.01547 -0.45883 D21 1.60826 -0.00004 0.00842 0.00000 0.00843 1.61668 D22 0.76052 -0.00017 0.00620 0.00000 0.00621 0.76673 D23 2.91789 0.00064 0.02192 0.00000 0.02191 2.93980 D24 -1.28274 0.00019 0.01486 0.00000 0.01487 -1.26787 D25 -0.92787 -0.00048 -0.00647 0.00000 -0.00647 -0.93434 D26 1.22950 0.00033 0.00925 0.00000 0.00923 1.23873 D27 -2.97112 -0.00012 0.00219 0.00000 0.00219 -2.96893 Item Value Threshold Converged? Maximum Force 0.001443 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.077538 0.001800 NO RMS Displacement 0.027072 0.001200 NO Predicted change in Energy=-8.097388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192912 -0.339698 0.117313 2 6 0 -0.041223 -0.063804 1.562876 3 1 0 1.001706 0.127343 1.824316 4 1 0 -0.677217 0.752421 1.907983 5 1 0 -0.342548 -0.985338 2.095177 6 6 0 -1.460666 0.005081 -0.562946 7 1 0 -1.389688 -0.062244 -1.649022 8 1 0 -2.213498 -0.729332 -0.220141 9 1 0 -1.821330 0.990971 -0.262183 10 6 0 0.770901 -1.240027 -0.555035 11 1 0 0.889379 -0.978413 -1.608352 12 1 0 1.741812 -1.262068 -0.058755 13 1 0 0.340623 -2.257456 -0.521193 14 17 0 1.308502 2.306858 -0.792891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479452 0.000000 3 H 2.135205 1.092058 0.000000 4 H 2.152620 1.090784 1.793462 0.000000 5 H 2.085950 1.106059 1.765911 1.779566 0.000000 6 C 1.479467 2.557084 3.431799 2.697739 3.049054 7 H 2.151556 3.483482 4.221230 3.718007 3.995952 8 H 2.085295 2.888053 3.905282 3.014077 2.987756 9 H 2.136923 2.759016 3.615088 2.464857 3.413172 10 C 1.480398 2.555111 2.753957 3.483296 2.885871 11 H 2.134767 3.429171 3.608119 4.220737 3.903052 12 H 2.150563 2.691605 2.454419 3.711862 3.010075 13 H 2.090489 3.049797 3.409650 3.999532 2.988377 14 Cl 3.176000 3.604363 3.419676 3.695142 4.680326 6 7 8 9 10 6 C 0.000000 7 H 1.090473 0.000000 8 H 1.106180 1.779149 0.000000 9 H 1.092024 1.794129 1.764938 0.000000 10 C 2.555434 2.692977 3.046243 3.432604 0.000000 11 H 2.753697 2.456657 3.408375 3.610898 1.091768 12 H 3.480767 3.711444 3.994287 4.220609 1.090618 13 H 2.892310 3.014121 2.991543 3.910678 1.105190 14 Cl 3.608233 3.691319 4.685187 3.436431 3.595273 11 12 13 14 11 H 0.000000 12 H 1.791188 0.000000 13 H 1.766069 1.779882 0.000000 14 Cl 3.410813 3.669324 4.673711 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4162119 1.7166844 1.7161292 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.2404908156 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.192912 -0.339698 0.117313 2 C 2 1.9255 1.100 -0.041223 -0.063804 1.562876 3 H 3 1.4430 1.100 1.001706 0.127343 1.824316 4 H 4 1.4430 1.100 -0.677217 0.752421 1.907983 5 H 5 1.4430 1.100 -0.342548 -0.985338 2.095177 6 C 6 1.9255 1.100 -1.460666 0.005081 -0.562946 7 H 7 1.4430 1.100 -1.389688 -0.062244 -1.649022 8 H 8 1.4430 1.100 -2.213498 -0.729332 -0.220141 9 H 9 1.4430 1.100 -1.821330 0.990971 -0.262183 10 C 10 1.9255 1.100 0.770901 -1.240027 -0.555035 11 H 11 1.4430 1.100 0.889379 -0.978413 -1.608352 12 H 12 1.4430 1.100 1.741812 -1.262068 -0.058755 13 H 13 1.4430 1.100 0.340623 -2.257456 -0.521193 14 Cl 14 1.9735 1.100 1.308502 2.306858 -0.792891 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.08D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000687 0.007384 0.006529 Rot= 0.999995 -0.002056 0.000057 -0.002593 Ang= -0.38 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4406832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 674 446. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 686 282. Error on total polarization charges = 0.00613 SCF Done: E(RB3LYP) = -617.998333629 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009632388 0.016347092 -0.005992031 2 6 -0.000042972 -0.000049775 0.000076646 3 1 -0.000035457 0.000034441 0.000053382 4 1 0.000019564 0.000049634 -0.000065740 5 1 -0.000010216 -0.000004254 0.000056581 6 6 -0.000204624 -0.000282284 0.000547242 7 1 0.000055787 0.000122188 -0.000161865 8 1 -0.000081796 0.000030266 -0.000135252 9 1 0.000012318 0.000049432 -0.000114954 10 6 0.000252435 0.000826390 -0.000013545 11 1 -0.000043316 -0.000071140 -0.000143211 12 1 0.000048111 -0.000207940 0.000102291 13 1 -0.000246111 -0.000333067 0.000088516 14 17 -0.009356111 -0.016510983 0.005701938 ------------------------------------------------------------------- Cartesian Forces: Max 0.016510983 RMS 0.004337321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019815672 RMS 0.002479014 Search for a local minimum. Step number 19 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 13 14 15 16 17 18 19 DE= -8.14D-05 DEPred=-8.10D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 9.4892D-02 5.6942D-01 Trust test= 1.01D+00 RLast= 1.90D-01 DXMaxT set to 9.49D-02 ITU= 1 -1 -1 0 1 -1 1 1 0 -1 0 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00025 0.00070 0.00366 0.01744 0.01949 Eigenvalues --- 0.04144 0.04756 0.05176 0.05519 0.05882 Eigenvalues --- 0.06054 0.07216 0.14389 0.15582 0.15775 Eigenvalues --- 0.15953 0.16099 0.16177 0.16412 0.16899 Eigenvalues --- 0.17708 0.22400 0.23701 0.29888 0.29966 Eigenvalues --- 0.30408 0.33576 0.33832 0.34220 0.34287 Eigenvalues --- 0.34370 0.34391 0.34583 0.35010 0.37131 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.06374784D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31212 0.00000 0.33173 0.35615 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00670300 RMS(Int)= 0.00003127 Iteration 2 RMS(Cart)= 0.00003258 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79576 0.00012 0.00029 0.00000 0.00029 2.79605 R2 2.79579 0.00010 0.00050 0.00000 0.00050 2.79629 R3 2.79755 -0.00014 -0.00073 0.00000 -0.00073 2.79682 R4 6.00177 -0.01982 -0.00000 0.00000 0.00000 6.00177 R5 2.06369 -0.00001 -0.00015 0.00000 -0.00015 2.06354 R6 2.06128 0.00000 0.00006 0.00000 0.00006 2.06135 R7 2.09015 0.00003 0.00006 0.00000 0.00006 2.09021 R8 2.06070 0.00015 0.00044 0.00000 0.00044 2.06114 R9 2.09038 -0.00000 -0.00026 0.00000 -0.00026 2.09012 R10 2.06363 0.00001 -0.00006 0.00000 -0.00006 2.06356 R11 2.06314 0.00012 0.00029 0.00000 0.00029 2.06343 R12 2.06097 0.00009 0.00004 0.00000 0.00004 2.06101 R13 2.08851 0.00041 0.00108 0.00000 0.00108 2.08959 A1 2.08710 -0.00021 -0.00109 0.00000 -0.00109 2.08600 A2 2.08337 0.00016 0.00124 0.00000 0.00124 2.08461 A3 1.64703 -0.00003 -0.00301 0.00000 -0.00301 1.64402 A4 2.08379 0.00004 -0.00048 0.00000 -0.00048 2.08330 A5 1.65000 0.00004 0.00121 0.00000 0.00121 1.65121 A6 1.63970 -0.00000 0.00313 0.00000 0.00313 1.64283 A7 1.94387 0.00009 0.00135 0.00000 0.00135 1.94521 A8 1.97023 -0.00012 -0.00141 0.00000 -0.00141 1.96882 A9 1.86182 0.00009 0.00033 0.00000 0.00033 1.86214 A10 1.92849 -0.00002 -0.00017 0.00000 -0.00017 1.92831 A11 1.86585 -0.00004 0.00072 0.00000 0.00072 1.86657 A12 1.88846 0.00002 -0.00074 0.00000 -0.00074 1.88772 A13 1.96902 -0.00008 -0.00086 0.00000 -0.00086 1.96816 A14 1.86081 0.00024 0.00143 0.00000 0.00143 1.86224 A15 1.94633 0.00004 0.00061 0.00000 0.00061 1.94693 A16 1.88805 -0.00006 -0.00079 0.00000 -0.00079 1.88726 A17 1.93002 -0.00008 -0.00122 0.00000 -0.00122 1.92880 A18 1.86426 -0.00005 0.00100 0.00000 0.00100 1.86526 A19 1.94238 0.00009 0.00125 0.00000 0.00125 1.94363 A20 1.96624 0.00016 0.00153 0.00000 0.00153 1.96777 A21 1.86763 -0.00026 -0.00256 0.00000 -0.00256 1.86507 A22 1.92544 0.00000 0.00138 0.00000 0.00139 1.92682 A23 1.86752 0.00002 -0.00121 0.00000 -0.00121 1.86631 A24 1.89026 -0.00003 -0.00075 0.00000 -0.00075 1.88951 D1 -2.63395 0.00002 -0.01218 0.00000 -0.01218 -2.64613 D2 -0.45260 -0.00004 -0.01244 0.00000 -0.01244 -0.46504 D3 1.61925 -0.00002 -0.01394 0.00000 -0.01394 1.60532 D4 0.76517 0.00003 -0.01062 0.00000 -0.01062 0.75455 D5 2.94652 -0.00003 -0.01088 0.00000 -0.01088 2.93564 D6 -1.26481 -0.00001 -0.01238 0.00000 -0.01238 -1.27719 D7 -0.92815 0.00003 -0.01269 0.00000 -0.01269 -0.94083 D8 1.25321 -0.00003 -0.01295 0.00000 -0.01295 1.24026 D9 -2.95812 -0.00002 -0.01445 0.00000 -0.01445 -2.97257 D10 2.94755 -0.00009 -0.00921 0.00000 -0.00921 2.93833 D11 -1.26562 -0.00005 -0.00976 0.00000 -0.00976 -1.27538 D12 0.76316 0.00005 -0.00739 0.00000 -0.00739 0.75576 D13 -0.45164 -0.00008 -0.01051 0.00000 -0.01051 -0.46215 D14 1.61838 -0.00004 -0.01106 0.00000 -0.01106 1.60732 D15 -2.63603 0.00006 -0.00869 0.00000 -0.00869 -2.64473 D16 1.24346 -0.00006 -0.00626 0.00000 -0.00626 1.23720 D17 -2.96971 -0.00002 -0.00680 0.00000 -0.00680 -2.97652 D18 -0.94094 0.00008 -0.00444 0.00000 -0.00444 -0.94538 D19 -2.63191 -0.00009 0.00064 0.00000 0.00064 -2.63127 D20 -0.45883 0.00010 0.00462 0.00000 0.00462 -0.45421 D21 1.61668 -0.00001 0.00292 0.00000 0.00292 1.61961 D22 0.76673 -0.00005 0.00228 0.00000 0.00228 0.76901 D23 2.93980 0.00015 0.00626 0.00000 0.00626 2.94606 D24 -1.26787 0.00003 0.00457 0.00000 0.00457 -1.26330 D25 -0.93434 -0.00010 -0.00086 0.00000 -0.00086 -0.93520 D26 1.23873 0.00009 0.00312 0.00000 0.00312 1.24186 D27 -2.96893 -0.00002 0.00143 0.00000 0.00143 -2.96751 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.018815 0.001800 NO RMS Displacement 0.006703 0.001200 NO Predicted change in Energy=-4.640593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191234 -0.339607 0.116897 2 6 0 -0.039167 -0.061512 1.562153 3 1 0 1.004741 0.119910 1.826265 4 1 0 -0.667798 0.762378 1.902611 5 1 0 -0.352413 -0.977801 2.096691 6 6 0 -1.460811 0.002676 -0.561797 7 1 0 -1.387942 -0.056933 -1.648434 8 1 0 -2.210449 -0.737983 -0.225937 9 1 0 -1.826868 0.985037 -0.256166 10 6 0 0.771452 -1.240241 -0.555811 11 1 0 0.890007 -0.980008 -1.609621 12 1 0 1.742120 -1.266549 -0.059213 13 1 0 0.337284 -2.256639 -0.521968 14 17 0 1.304918 2.311565 -0.788524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479603 0.000000 3 H 2.136223 1.091977 0.000000 4 H 2.151803 1.090817 1.793315 0.000000 5 H 2.086349 1.106093 1.766343 1.779145 0.000000 6 C 1.479733 2.556630 3.434462 2.698022 3.042604 7 H 2.151374 3.482397 4.222527 3.714809 3.993280 8 H 2.086496 2.892982 3.909598 3.026808 2.984026 9 H 2.137558 2.756342 3.619803 2.460353 3.400395 10 C 1.480014 2.555832 2.752948 3.482206 2.892701 11 H 2.135430 3.430328 3.609473 4.218819 3.909010 12 H 2.151301 2.693312 2.453778 3.711200 3.019664 13 H 2.088657 3.050223 3.407005 4.000404 2.994743 14 Cl 3.176000 3.600520 3.424994 3.678832 4.678797 6 7 8 9 10 6 C 0.000000 7 H 1.090708 0.000000 8 H 1.106044 1.778720 0.000000 9 H 1.091989 1.793536 1.765459 0.000000 10 C 2.554970 2.693886 3.041843 3.434081 0.000000 11 H 2.754986 2.458174 3.403818 3.615888 1.091920 12 H 3.481708 3.712961 3.991238 4.224465 1.090642 13 H 2.887773 3.013973 2.980753 3.906746 1.105763 14 Cl 3.609935 3.687916 4.687649 3.442552 3.599176 11 12 13 14 11 H 0.000000 12 H 1.792196 0.000000 13 H 1.765864 1.779883 0.000000 14 Cl 3.417719 3.677763 4.677163 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4161715 1.7161078 1.7156509 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.2209339908 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.191234 -0.339607 0.116897 2 C 2 1.9255 1.100 -0.039167 -0.061512 1.562153 3 H 3 1.4430 1.100 1.004741 0.119910 1.826265 4 H 4 1.4430 1.100 -0.667798 0.762378 1.902611 5 H 5 1.4430 1.100 -0.352413 -0.977801 2.096691 6 C 6 1.9255 1.100 -1.460811 0.002676 -0.561797 7 H 7 1.4430 1.100 -1.387942 -0.056933 -1.648434 8 H 8 1.4430 1.100 -2.210449 -0.737983 -0.225937 9 H 9 1.4430 1.100 -1.826868 0.985037 -0.256166 10 C 10 1.9255 1.100 0.771452 -1.240241 -0.555811 11 H 11 1.4430 1.100 0.890007 -0.980008 -1.609621 12 H 12 1.4430 1.100 1.742120 -1.266549 -0.059213 13 H 13 1.4430 1.100 0.337284 -2.256639 -0.521968 14 Cl 14 1.9735 1.100 1.304918 2.311565 -0.788524 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.09D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000157 0.001787 0.001573 Rot= 1.000000 -0.000488 -0.000000 -0.000650 Ang= -0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4435968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 520. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 691 485. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 520. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 813 106. Error on total polarization charges = 0.00612 SCF Done: E(RB3LYP) = -617.998338228 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009424105 0.016517382 -0.005756415 2 6 0.000006126 -0.000007049 0.000035458 3 1 -0.000022526 0.000017115 0.000020030 4 1 0.000018348 0.000002216 -0.000018105 5 1 -0.000015339 -0.000030832 0.000028117 6 6 -0.000077788 -0.000070161 0.000175176 7 1 0.000031979 0.000052055 -0.000058579 8 1 -0.000046548 -0.000003802 -0.000051264 9 1 0.000012641 0.000019784 -0.000061337 10 6 0.000058559 0.000272764 -0.000019757 11 1 -0.000015139 0.000002266 -0.000023150 12 1 0.000025977 -0.000057141 0.000043499 13 1 -0.000058978 -0.000133450 0.000030042 14 17 -0.009341416 -0.016581148 0.005656285 ------------------------------------------------------------------- Cartesian Forces: Max 0.016581148 RMS 0.004334618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019854215 RMS 0.002482007 Search for a local minimum. Step number 20 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 13 14 15 16 17 18 19 20 DE= -4.60D-06 DEPred=-4.64D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 1.5959D-01 1.4157D-01 Trust test= 9.91D-01 RLast= 4.72D-02 DXMaxT set to 1.42D-01 ITU= 1 1 -1 -1 0 1 -1 1 1 0 -1 0 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00049 0.00104 0.00353 0.01763 0.02112 Eigenvalues --- 0.04181 0.04762 0.05197 0.05500 0.05614 Eigenvalues --- 0.05883 0.07204 0.14813 0.15524 0.15722 Eigenvalues --- 0.15980 0.15991 0.16159 0.16345 0.16578 Eigenvalues --- 0.17701 0.22573 0.23447 0.29398 0.29906 Eigenvalues --- 0.30097 0.33243 0.33854 0.34032 0.34248 Eigenvalues --- 0.34326 0.34385 0.34408 0.34806 0.36888 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.14888772D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.98648 -2.00000 0.34970 -0.33618 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00137071 RMS(Int)= 0.00000732 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000719 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79605 0.00006 0.00008 0.00020 0.00027 2.79632 R2 2.79629 0.00006 0.00008 0.00022 0.00031 2.79659 R3 2.79682 -0.00006 -0.00008 -0.00007 -0.00015 2.79667 R4 6.00177 -0.01985 0.00000 0.00000 0.00000 6.00177 R5 2.06354 -0.00001 -0.00003 -0.00003 -0.00006 2.06348 R6 2.06135 -0.00002 -0.00001 -0.00003 -0.00003 2.06131 R7 2.09021 0.00004 0.00002 0.00008 0.00010 2.09031 R8 2.06114 0.00005 0.00006 0.00013 0.00019 2.06133 R9 2.09012 0.00002 -0.00003 0.00004 0.00002 2.09014 R10 2.06356 -0.00000 -0.00002 0.00001 -0.00001 2.06355 R11 2.06343 0.00002 0.00001 0.00005 0.00006 2.06349 R12 2.06101 0.00004 0.00002 0.00010 0.00012 2.06114 R13 2.08959 0.00015 0.00013 0.00033 0.00046 2.09005 A1 2.08600 -0.00002 -0.00005 -0.00004 -0.00008 2.08592 A2 2.08461 0.00001 0.00002 0.00008 0.00010 2.08470 A3 1.64402 0.00002 -0.00059 0.00002 -0.00056 1.64346 A4 2.08330 0.00001 -0.00001 0.00012 0.00011 2.08342 A5 1.65121 0.00000 0.00010 -0.00027 -0.00016 1.65105 A6 1.64283 -0.00002 0.00060 -0.00035 0.00024 1.64307 A7 1.94521 0.00003 0.00017 0.00012 0.00028 1.94550 A8 1.96882 -0.00003 -0.00020 -0.00025 -0.00045 1.96837 A9 1.86214 0.00002 0.00005 0.00037 0.00042 1.86257 A10 1.92831 -0.00002 -0.00007 -0.00028 -0.00036 1.92796 A11 1.86657 -0.00001 0.00014 0.00010 0.00026 1.86683 A12 1.88772 0.00000 -0.00009 -0.00002 -0.00010 1.88762 A13 1.96816 -0.00004 -0.00021 -0.00045 -0.00066 1.96750 A14 1.86224 0.00010 0.00022 0.00092 0.00114 1.86338 A15 1.94693 0.00002 0.00010 -0.00007 0.00004 1.94698 A16 1.88726 -0.00002 -0.00013 0.00009 -0.00004 1.88722 A17 1.92880 -0.00004 -0.00020 -0.00062 -0.00082 1.92798 A18 1.86526 -0.00002 0.00022 0.00024 0.00047 1.86574 A19 1.94363 -0.00001 0.00025 0.00008 0.00035 1.94398 A20 1.96777 0.00004 0.00000 0.00018 0.00020 1.96796 A21 1.86507 -0.00004 -0.00020 -0.00021 -0.00041 1.86466 A22 1.92682 0.00001 0.00012 0.00023 0.00038 1.92721 A23 1.86631 0.00001 -0.00003 0.00004 0.00000 1.86632 A24 1.88951 -0.00002 -0.00023 -0.00036 -0.00059 1.88891 D1 -2.64613 0.00001 -0.00176 0.00067 -0.00109 -2.64722 D2 -0.46504 -0.00001 -0.00189 0.00019 -0.00169 -0.46672 D3 1.60532 -0.00000 -0.00207 0.00027 -0.00179 1.60352 D4 0.75455 0.00000 -0.00162 -0.00002 -0.00165 0.75291 D5 2.93564 -0.00002 -0.00175 -0.00050 -0.00225 2.93340 D6 -1.27719 -0.00001 -0.00193 -0.00043 -0.00235 -1.27954 D7 -0.94083 0.00002 -0.00196 0.00036 -0.00161 -0.94245 D8 1.24026 -0.00000 -0.00209 -0.00011 -0.00221 1.23805 D9 -2.97257 0.00000 -0.00227 -0.00004 -0.00232 -2.97489 D10 2.93833 -0.00003 -0.00179 -0.00094 -0.00272 2.93561 D11 -1.27538 -0.00001 -0.00193 -0.00050 -0.00242 -1.27780 D12 0.75576 0.00004 -0.00145 0.00030 -0.00115 0.75461 D13 -0.46215 -0.00002 -0.00191 -0.00025 -0.00217 -0.46432 D14 1.60732 -0.00001 -0.00205 0.00019 -0.00186 1.60546 D15 -2.64473 0.00004 -0.00157 0.00098 -0.00059 -2.64532 D16 1.23720 -0.00004 -0.00116 -0.00080 -0.00197 1.23523 D17 -2.97652 -0.00003 -0.00130 -0.00036 -0.00166 -2.97818 D18 -0.94538 0.00002 -0.00082 0.00043 -0.00040 -0.94577 D19 -2.63127 -0.00002 -0.00165 0.00015 -0.00149 -2.63276 D20 -0.45421 0.00002 -0.00122 0.00066 -0.00056 -0.45477 D21 1.61961 -0.00001 -0.00163 0.00018 -0.00144 1.61817 D22 0.76901 -0.00002 -0.00151 -0.00052 -0.00202 0.76699 D23 2.94606 0.00002 -0.00107 -0.00001 -0.00109 2.94498 D24 -1.26330 -0.00001 -0.00148 -0.00048 -0.00197 -1.26527 D25 -0.93520 -0.00001 -0.00197 -0.00002 -0.00198 -0.93718 D26 1.24186 0.00003 -0.00153 0.00049 -0.00105 1.24080 D27 -2.96751 -0.00000 -0.00194 0.00001 -0.00193 -2.96944 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004082 0.001800 NO RMS Displacement 0.001371 0.001200 NO Predicted change in Energy=-2.948487D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191188 -0.339970 0.116906 2 6 0 -0.038813 -0.061543 1.562213 3 1 0 1.005194 0.118732 1.826587 4 1 0 -0.666169 0.763657 1.901789 5 1 0 -0.353821 -0.976847 2.097513 6 6 0 -1.461011 0.002438 -0.561617 7 1 0 -1.386966 -0.054972 -1.648395 8 1 0 -2.210940 -0.738996 -0.228097 9 1 0 -1.827457 0.984418 -0.255247 10 6 0 0.771542 -1.240276 -0.556003 11 1 0 0.888754 -0.981339 -1.610315 12 1 0 1.742699 -1.265885 -0.060178 13 1 0 0.337996 -2.257144 -0.520333 14 17 0 1.304020 2.312021 -0.787677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479747 0.000000 3 H 2.136526 1.091945 0.000000 4 H 2.151606 1.090799 1.793053 0.000000 5 H 2.086831 1.106145 1.766527 1.779108 0.000000 6 C 1.479894 2.556833 3.434997 2.698073 3.042341 7 H 2.151139 3.482179 4.222334 3.713962 3.993629 8 H 2.087498 2.895218 3.911642 3.029967 2.985619 9 H 2.137728 2.756165 3.620409 2.459702 3.399065 10 C 1.479934 2.555959 2.752859 3.481882 2.894301 11 H 2.135631 3.430939 3.610541 4.218729 3.910498 12 H 2.151417 2.693767 2.453765 3.710930 3.022345 13 H 2.088459 3.049532 3.405580 4.000033 2.995144 14 Cl 3.176000 3.599861 3.425520 3.675909 4.678612 6 7 8 9 10 6 C 0.000000 7 H 1.090810 0.000000 8 H 1.106053 1.778783 0.000000 9 H 1.091985 1.793105 1.765772 0.000000 10 C 2.555124 2.693961 3.042039 3.434314 0.000000 11 H 2.754810 2.457338 3.402552 3.616381 1.091953 12 H 3.481930 3.712620 3.992126 4.224681 1.090708 13 H 2.888570 3.016220 2.981149 3.907324 1.106008 14 Cl 3.609802 3.685769 4.687939 3.442697 3.599447 11 12 13 14 11 H 0.000000 12 H 1.792515 0.000000 13 H 1.766090 1.779754 0.000000 14 Cl 3.419854 3.677378 4.677814 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4155406 1.7162357 1.7157546 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.2161041425 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.191188 -0.339970 0.116906 2 C 2 1.9255 1.100 -0.038813 -0.061543 1.562213 3 H 3 1.4430 1.100 1.005194 0.118732 1.826587 4 H 4 1.4430 1.100 -0.666169 0.763657 1.901789 5 H 5 1.4430 1.100 -0.353821 -0.976847 2.097513 6 C 6 1.9255 1.100 -1.461011 0.002438 -0.561617 7 H 7 1.4430 1.100 -1.386966 -0.054972 -1.648395 8 H 8 1.4430 1.100 -2.210940 -0.738996 -0.228097 9 H 9 1.4430 1.100 -1.827457 0.984418 -0.255247 10 C 10 1.9255 1.100 0.771542 -1.240276 -0.556003 11 H 11 1.4430 1.100 0.888754 -0.981339 -1.610315 12 H 12 1.4430 1.100 1.742699 -1.265885 -0.060178 13 H 13 1.4430 1.100 0.337996 -2.257144 -0.520333 14 Cl 14 1.9735 1.100 1.304020 2.312021 -0.787677 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.10D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000267 -0.000035 0.000349 Rot= 1.000000 -0.000100 -0.000014 -0.000112 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4443267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1187. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 830 300. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1187. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1205 907. Error on total polarization charges = 0.00612 SCF Done: E(RB3LYP) = -617.998338549 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009372610 0.016570077 -0.005649707 2 6 -0.000025725 -0.000009035 0.000000356 3 1 -0.000000523 -0.000009750 0.000005526 4 1 -0.000007488 -0.000002550 0.000000812 5 1 -0.000006615 -0.000008972 -0.000010313 6 6 -0.000002893 -0.000019233 0.000016450 7 1 0.000001850 0.000008157 -0.000009863 8 1 0.000015876 0.000007563 -0.000019914 9 1 0.000002226 -0.000000881 -0.000004941 10 6 0.000021138 0.000092179 -0.000005591 11 1 -0.000006293 -0.000000185 0.000012069 12 1 -0.000008310 -0.000014306 0.000011478 13 1 -0.000019133 -0.000022253 0.000005437 14 17 -0.009336723 -0.016590811 0.005648202 ------------------------------------------------------------------- Cartesian Forces: Max 0.016590811 RMS 0.004333362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019857776 RMS 0.002482251 Search for a local minimum. Step number 21 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 13 14 15 16 17 18 19 20 21 DE= -3.20D-07 DEPred=-2.95D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 9.53D-03 DXMaxT set to 1.42D-01 ITU= 0 1 1 -1 -1 0 1 -1 1 1 0 -1 0 1 1 0 1 0 0 1 ITU= 0 Eigenvalues --- 0.00047 0.00104 0.00344 0.01593 0.02293 Eigenvalues --- 0.04164 0.04432 0.04844 0.05241 0.05577 Eigenvalues --- 0.05854 0.07162 0.14446 0.15502 0.15714 Eigenvalues --- 0.15871 0.16053 0.16167 0.16270 0.16795 Eigenvalues --- 0.17676 0.22519 0.23052 0.28858 0.29604 Eigenvalues --- 0.30041 0.32933 0.33765 0.33881 0.34257 Eigenvalues --- 0.34335 0.34376 0.34416 0.35006 0.37004 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.01786824D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85970 2.19911 -2.00000 0.39984 -0.45865 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00160391 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000867 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79632 -0.00001 -0.00003 -0.00000 -0.00003 2.79629 R2 2.79659 -0.00001 -0.00010 0.00007 -0.00003 2.79656 R3 2.79667 -0.00005 0.00016 -0.00031 -0.00015 2.79652 R4 6.00177 -0.01986 -0.00000 0.00000 0.00000 6.00177 R5 2.06348 0.00000 0.00002 -0.00001 0.00001 2.06348 R6 2.06131 0.00000 -0.00003 0.00007 0.00004 2.06135 R7 2.09031 0.00000 -0.00001 -0.00005 -0.00006 2.09025 R8 2.06133 0.00001 -0.00010 0.00016 0.00006 2.06139 R9 2.09014 -0.00002 0.00005 -0.00004 0.00000 2.09014 R10 2.06355 -0.00000 -0.00001 0.00002 0.00001 2.06357 R11 2.06349 -0.00001 -0.00010 0.00006 -0.00004 2.06345 R12 2.06114 -0.00000 0.00000 0.00004 0.00004 2.06118 R13 2.09005 0.00003 -0.00026 0.00044 0.00018 2.09023 A1 2.08592 -0.00000 0.00034 -0.00051 -0.00017 2.08575 A2 2.08470 0.00001 -0.00043 0.00043 0.00001 2.08471 A3 1.64346 0.00002 0.00029 0.00064 0.00093 1.64439 A4 2.08342 -0.00000 0.00015 -0.00003 0.00012 2.08354 A5 1.65105 0.00000 -0.00026 0.00018 -0.00007 1.65098 A6 1.64307 -0.00002 -0.00027 -0.00042 -0.00069 1.64238 A7 1.94550 -0.00000 -0.00027 0.00032 0.00005 1.94555 A8 1.96837 0.00000 0.00027 -0.00040 -0.00013 1.96825 A9 1.86257 -0.00002 -0.00010 0.00025 0.00016 1.86273 A10 1.92796 0.00000 0.00000 0.00001 0.00001 1.92797 A11 1.86683 0.00000 -0.00008 0.00012 0.00005 1.86688 A12 1.88762 0.00001 0.00015 -0.00029 -0.00014 1.88748 A13 1.96750 0.00001 0.00009 -0.00011 -0.00002 1.96747 A14 1.86338 -0.00000 -0.00034 0.00039 0.00005 1.86343 A15 1.94698 0.00000 -0.00007 0.00013 0.00008 1.94705 A16 1.88722 -0.00000 0.00010 -0.00016 -0.00007 1.88715 A17 1.92798 -0.00000 0.00026 -0.00027 -0.00001 1.92796 A18 1.86574 0.00000 -0.00009 0.00005 -0.00002 1.86571 A19 1.94398 -0.00001 -0.00012 0.00057 0.00047 1.94445 A20 1.96796 0.00001 -0.00057 0.00051 -0.00004 1.96792 A21 1.86466 -0.00002 0.00068 -0.00117 -0.00049 1.86416 A22 1.92721 0.00001 -0.00036 0.00060 0.00028 1.92748 A23 1.86632 0.00001 0.00038 -0.00016 0.00022 1.86653 A24 1.88891 0.00000 0.00001 -0.00048 -0.00047 1.88844 D1 -2.64722 -0.00001 0.00190 -0.00272 -0.00082 -2.64803 D2 -0.46672 -0.00001 0.00189 -0.00276 -0.00087 -0.46759 D3 1.60352 -0.00001 0.00217 -0.00319 -0.00100 1.60252 D4 0.75291 -0.00001 0.00162 -0.00226 -0.00064 0.75226 D5 2.93340 -0.00000 0.00161 -0.00231 -0.00069 2.93271 D6 -1.27954 -0.00000 0.00190 -0.00273 -0.00083 -1.28037 D7 -0.94245 0.00001 0.00185 -0.00221 -0.00038 -0.94283 D8 1.23805 0.00001 0.00184 -0.00226 -0.00043 1.23762 D9 -2.97489 0.00001 0.00212 -0.00268 -0.00057 -2.97546 D10 2.93561 0.00001 0.00102 -0.00190 -0.00087 2.93474 D11 -1.27780 0.00001 0.00097 -0.00192 -0.00094 -1.27873 D12 0.75461 0.00001 0.00066 -0.00155 -0.00089 0.75371 D13 -0.46432 0.00001 0.00123 -0.00229 -0.00106 -0.46538 D14 1.60546 0.00000 0.00117 -0.00231 -0.00113 1.60433 D15 -2.64532 0.00000 0.00086 -0.00194 -0.00109 -2.64641 D16 1.23523 -0.00002 0.00079 -0.00267 -0.00189 1.23334 D17 -2.97818 -0.00002 0.00073 -0.00269 -0.00195 -2.98013 D18 -0.94577 -0.00002 0.00042 -0.00232 -0.00191 -0.94768 D19 -2.63276 -0.00001 -0.00248 -0.00131 -0.00377 -2.63653 D20 -0.45477 0.00000 -0.00340 0.00033 -0.00307 -0.45784 D21 1.61817 -0.00001 -0.00327 -0.00073 -0.00399 1.61418 D22 0.76699 -0.00001 -0.00278 -0.00078 -0.00356 0.76344 D23 2.94498 0.00001 -0.00370 0.00085 -0.00285 2.94212 D24 -1.26527 -0.00000 -0.00358 -0.00020 -0.00377 -1.26904 D25 -0.93718 0.00000 -0.00234 -0.00075 -0.00309 -0.94027 D26 1.24080 0.00002 -0.00326 0.00089 -0.00239 1.23841 D27 -2.96944 0.00001 -0.00314 -0.00017 -0.00331 -2.97275 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006079 0.001800 NO RMS Displacement 0.001604 0.001200 NO Predicted change in Energy=-3.597131D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191122 -0.339808 0.116884 2 6 0 -0.039153 -0.062072 1.562350 3 1 0 1.004856 0.117400 1.827279 4 1 0 -0.666115 0.763477 1.901872 5 1 0 -0.355140 -0.977208 2.097295 6 6 0 -1.460890 0.002858 -0.561572 7 1 0 -1.386463 -0.053116 -1.648431 8 1 0 -2.210581 -0.739390 -0.229325 9 1 0 -1.827988 0.984250 -0.254071 10 6 0 0.771703 -1.239795 -0.556142 11 1 0 0.886697 -0.983138 -1.611234 12 1 0 1.743682 -1.263311 -0.061779 13 1 0 0.339563 -2.257241 -0.517116 14 17 0 1.304791 2.311389 -0.788864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479731 0.000000 3 H 2.136551 1.091949 0.000000 4 H 2.151520 1.090819 1.793077 0.000000 5 H 2.086914 1.106115 1.766541 1.779011 0.000000 6 C 1.479877 2.556677 3.435059 2.697918 3.041840 7 H 2.151132 3.482017 4.222326 3.713539 3.993499 8 H 2.087521 2.895507 3.911873 3.030839 2.985361 9 H 2.137772 2.755741 3.620560 2.459020 3.397870 10 C 1.479855 2.555881 2.752641 3.481702 2.894729 11 H 2.135874 3.431792 3.612272 4.219455 3.910931 12 H 2.151335 2.694304 2.453725 3.710919 3.024650 13 H 2.088093 3.047355 3.402605 3.998453 2.992698 14 Cl 3.176000 3.601070 3.427499 3.677031 4.679760 6 7 8 9 10 6 C 0.000000 7 H 1.090841 0.000000 8 H 1.106055 1.778765 0.000000 9 H 1.091992 1.793129 1.765764 0.000000 10 C 2.555130 2.694250 3.041584 3.434533 0.000000 11 H 2.754113 2.456334 3.400326 3.616907 1.091932 12 H 3.481703 3.712120 3.992338 4.224374 1.090729 13 H 2.889923 3.019470 2.981599 3.908290 1.106103 14 Cl 3.609704 3.684099 4.688089 3.444068 3.598506 11 12 13 14 11 H 0.000000 12 H 1.792688 0.000000 13 H 1.766291 1.779544 0.000000 14 Cl 3.421257 3.674202 4.677380 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4157579 1.7161551 1.7157181 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.2157808816 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.191122 -0.339808 0.116884 2 C 2 1.9255 1.100 -0.039153 -0.062072 1.562350 3 H 3 1.4430 1.100 1.004856 0.117400 1.827279 4 H 4 1.4430 1.100 -0.666115 0.763477 1.901872 5 H 5 1.4430 1.100 -0.355140 -0.977208 2.097295 6 C 6 1.9255 1.100 -1.460890 0.002858 -0.561572 7 H 7 1.4430 1.100 -1.386463 -0.053116 -1.648431 8 H 8 1.4430 1.100 -2.210581 -0.739390 -0.229325 9 H 9 1.4430 1.100 -1.827988 0.984250 -0.254071 10 C 10 1.9255 1.100 0.771703 -1.239795 -0.556142 11 H 11 1.4430 1.100 0.886697 -0.983138 -1.611234 12 H 12 1.4430 1.100 1.743682 -1.263311 -0.061779 13 H 13 1.4430 1.100 0.339563 -2.257241 -0.517116 14 Cl 14 1.9735 1.100 1.304791 2.311389 -0.788864 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.10D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.000291 -0.000104 -0.000488 Rot= 1.000000 0.000101 -0.000032 0.000104 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4443267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1200. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 741 258. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1200. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 866 368. Error on total polarization charges = 0.00613 SCF Done: E(RB3LYP) = -617.998338606 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009354961 0.016593945 -0.005667338 2 6 -0.000003644 0.000029221 0.000018601 3 1 -0.000004712 -0.000007802 0.000010300 4 1 0.000001866 -0.000008667 0.000001146 5 1 -0.000009381 -0.000022134 -0.000010753 6 6 -0.000016627 -0.000010990 -0.000023115 7 1 0.000000154 0.000008696 0.000013472 8 1 0.000017338 0.000005358 -0.000016228 9 1 0.000006539 -0.000004968 -0.000008652 10 6 0.000014760 0.000008341 0.000002839 11 1 0.000000826 0.000003650 0.000026311 12 1 -0.000013059 -0.000001951 -0.000003500 13 1 -0.000002461 -0.000000691 -0.000011168 14 17 -0.009346561 -0.016592010 0.005668085 ------------------------------------------------------------------- Cartesian Forces: Max 0.016593945 RMS 0.004336387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019869070 RMS 0.002483651 Search for a local minimum. Step number 22 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -5.71D-08 DEPred=-3.60D-08 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.12D-02 DXMaxT set to 1.42D-01 ITU= 0 0 1 1 -1 -1 0 1 -1 1 1 0 -1 0 1 1 0 1 0 0 ITU= 1 0 Eigenvalues --- 0.00053 0.00087 0.00347 0.01419 0.02037 Eigenvalues --- 0.03387 0.04484 0.04882 0.05163 0.05551 Eigenvalues --- 0.05817 0.07069 0.14235 0.15439 0.15605 Eigenvalues --- 0.15943 0.16095 0.16154 0.16274 0.16689 Eigenvalues --- 0.17714 0.22404 0.23146 0.28658 0.29948 Eigenvalues --- 0.30213 0.32237 0.33671 0.33846 0.34251 Eigenvalues --- 0.34341 0.34374 0.34422 0.34864 0.36665 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.08971917D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.12828 -0.02597 1.03124 -1.46829 0.30461 RFO-DIIS coefs: 0.03012 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041033 RMS(Int)= 0.00000669 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000669 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79629 0.00002 -0.00001 0.00008 0.00007 2.79636 R2 2.79656 0.00001 -0.00001 0.00006 0.00006 2.79662 R3 2.79652 -0.00001 -0.00001 0.00002 0.00000 2.79652 R4 6.00177 -0.01987 0.00000 0.00000 -0.00000 6.00177 R5 2.06348 0.00000 0.00001 0.00000 0.00001 2.06349 R6 2.06135 -0.00001 0.00001 -0.00003 -0.00002 2.06133 R7 2.09025 0.00001 -0.00001 0.00001 -0.00000 2.09025 R8 2.06139 -0.00002 0.00001 -0.00006 -0.00005 2.06134 R9 2.09014 -0.00002 0.00001 -0.00007 -0.00006 2.09008 R10 2.06357 -0.00001 0.00001 -0.00001 -0.00000 2.06357 R11 2.06345 -0.00002 0.00001 -0.00007 -0.00006 2.06339 R12 2.06118 -0.00002 0.00000 -0.00005 -0.00005 2.06113 R13 2.09023 0.00000 0.00003 -0.00001 0.00002 2.09025 A1 2.08575 0.00002 -0.00005 0.00007 0.00002 2.08577 A2 2.08471 -0.00000 0.00004 -0.00003 0.00001 2.08472 A3 1.64439 0.00001 0.00031 0.00006 0.00037 1.64476 A4 2.08354 -0.00002 0.00001 -0.00005 -0.00004 2.08350 A5 1.65098 0.00001 -0.00005 0.00004 -0.00000 1.65098 A6 1.64238 -0.00001 -0.00031 -0.00004 -0.00036 1.64202 A7 1.94555 0.00001 -0.00002 0.00001 -0.00001 1.94554 A8 1.96825 0.00001 0.00001 0.00003 0.00004 1.96828 A9 1.86273 -0.00003 0.00004 -0.00008 -0.00004 1.86268 A10 1.92797 -0.00000 0.00001 -0.00004 -0.00003 1.92794 A11 1.86688 0.00000 -0.00004 0.00003 -0.00001 1.86687 A12 1.88748 0.00001 -0.00001 0.00005 0.00005 1.88753 A13 1.96747 0.00001 0.00003 0.00002 0.00005 1.96752 A14 1.86343 -0.00001 0.00003 0.00000 0.00004 1.86346 A15 1.94705 0.00000 -0.00004 -0.00003 -0.00006 1.94699 A16 1.88715 -0.00000 0.00004 0.00003 0.00007 1.88722 A17 1.92796 -0.00000 -0.00001 -0.00006 -0.00007 1.92789 A18 1.86571 0.00001 -0.00008 0.00005 -0.00001 1.86570 A19 1.94445 -0.00001 -0.00004 -0.00001 -0.00004 1.94441 A20 1.96792 0.00001 0.00005 0.00001 0.00007 1.96799 A21 1.86416 0.00001 -0.00008 0.00009 0.00002 1.86418 A22 1.92748 0.00000 0.00001 -0.00005 -0.00002 1.92746 A23 1.86653 -0.00000 0.00000 -0.00008 -0.00008 1.86646 A24 1.88844 0.00000 0.00000 0.00004 0.00004 1.88848 D1 -2.64803 -0.00001 0.00042 -0.00008 0.00034 -2.64769 D2 -0.46759 -0.00000 0.00042 -0.00010 0.00033 -0.46726 D3 1.60252 -0.00000 0.00045 -0.00007 0.00038 1.60290 D4 0.75226 -0.00001 0.00037 -0.00001 0.00035 0.75262 D5 2.93271 0.00000 0.00036 -0.00003 0.00034 2.93304 D6 -1.28037 0.00000 0.00039 -0.00000 0.00039 -1.27998 D7 -0.94283 0.00000 0.00056 0.00001 0.00055 -0.94227 D8 1.23762 0.00001 0.00055 -0.00001 0.00054 1.23816 D9 -2.97546 0.00001 0.00058 0.00002 0.00059 -2.97486 D10 2.93474 0.00001 0.00038 0.00004 0.00043 2.93517 D11 -1.27873 0.00000 0.00046 0.00009 0.00056 -1.27817 D12 0.75371 0.00001 0.00040 0.00014 0.00054 0.75425 D13 -0.46538 0.00000 0.00045 -0.00002 0.00043 -0.46495 D14 1.60433 -0.00000 0.00053 0.00002 0.00056 1.60489 D15 -2.64641 0.00000 0.00047 0.00007 0.00053 -2.64587 D16 1.23334 -0.00001 0.00006 -0.00006 -0.00000 1.23334 D17 -2.98013 -0.00001 0.00014 -0.00001 0.00013 -2.98000 D18 -0.94768 -0.00001 0.00008 0.00004 0.00011 -0.94758 D19 -2.63653 0.00000 0.00043 -0.00003 0.00041 -2.63612 D20 -0.45784 -0.00000 0.00052 -0.00010 0.00041 -0.45743 D21 1.61418 0.00000 0.00049 0.00002 0.00051 1.61469 D22 0.76344 0.00000 0.00038 0.00002 0.00041 0.76385 D23 2.94212 -0.00000 0.00047 -0.00005 0.00042 2.94254 D24 -1.26904 0.00001 0.00045 0.00007 0.00052 -1.26853 D25 -0.94027 0.00000 0.00062 0.00001 0.00063 -0.93964 D26 1.23841 0.00000 0.00071 -0.00006 0.00064 1.23905 D27 -2.97275 0.00001 0.00069 0.00005 0.00074 -2.97202 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001397 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-2.978959D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4797 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4799 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4799 -DE/DX = 0.0 ! ! R4 R(1,14) 3.176 -DE/DX = -0.0199 ! ! R5 R(2,3) 1.0919 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1061 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1061 -DE/DX = 0.0 ! ! R10 R(6,9) 1.092 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0919 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1061 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5048 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.4451 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.2167 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.3778 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.5943 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.1013 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4717 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.7722 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.7263 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.4643 -DE/DX = 0.0 ! ! A11 A(3,2,5) 106.9643 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1449 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.728 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.7664 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.558 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1258 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.4641 -DE/DX = 0.0 ! ! A18 A(8,6,9) 106.8974 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.4087 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.7536 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.8088 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.4366 -DE/DX = 0.0 ! ! A23 A(11,10,13) 106.9444 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.1996 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -151.7212 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -26.7909 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 91.8176 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 43.1015 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 168.0318 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -73.3597 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -54.0199 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 70.9103 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -170.4811 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 168.1485 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -73.266 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 43.1847 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -26.6642 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 91.9214 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -151.628 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 70.6655 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -170.749 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -54.2983 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -151.062 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -26.2325 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 92.4855 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 43.7417 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 168.5713 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -72.7107 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -53.8737 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 70.9559 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -170.3261 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192083 -0.341449 0.117543 2 6 0 -0.040192 -0.063824 1.563076 3 1 0 1.003756 0.116050 1.827995 4 1 0 -0.667456 0.761416 1.902749 5 1 0 -0.355756 -0.979193 2.097872 6 6 0 -1.461868 0.001169 -0.560974 7 1 0 -1.387539 -0.055109 -1.647798 8 1 0 -2.211671 -0.740779 -0.228411 9 1 0 -1.828735 0.982742 -0.253778 10 6 0 0.770826 -1.241303 -0.555542 11 1 0 0.886117 -0.984252 -1.610471 12 1 0 1.742665 -1.265166 -0.060979 13 1 0 0.338517 -2.258709 -0.517114 14 17 0 1.317260 2.332699 -0.797023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479767 0.000000 3 H 2.136582 1.091954 0.000000 4 H 2.151570 1.090807 1.793052 0.000000 5 H 2.086914 1.106115 1.766540 1.779031 0.000000 6 C 1.479907 2.556751 3.435065 2.697962 3.042049 7 H 2.151170 3.482116 4.222407 3.713706 3.993564 8 H 2.087554 2.895344 3.911768 3.030352 2.985440 9 H 2.137753 2.755929 3.620488 2.459301 3.398399 10 C 1.479857 2.555925 2.752801 3.481772 2.894563 11 H 2.135824 3.431710 3.612139 4.219439 3.910765 12 H 2.151366 2.694319 2.453969 3.711058 3.024200 13 H 2.088112 3.047644 3.403169 3.998609 2.992879 14 Cl 3.204000 3.627129 3.450006 3.700919 4.706170 6 7 8 9 10 6 C 0.000000 7 H 1.090815 0.000000 8 H 1.106024 1.778762 0.000000 9 H 1.091992 1.793064 1.765732 0.000000 10 C 2.555130 2.694182 3.041846 3.434408 0.000000 11 H 2.754185 2.456464 3.400832 3.616643 1.091898 12 H 3.481757 3.712197 3.992466 4.224353 1.090703 13 H 2.889699 3.018869 2.981764 3.908111 1.106111 14 Cl 3.635286 3.706937 4.714121 3.466235 3.623589 11 12 13 14 11 H 0.000000 12 H 1.792627 0.000000 13 H 1.766221 1.779556 0.000000 14 Cl 3.442346 3.696940 4.702905 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4156412 1.6931982 1.6927529 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.6218930613 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.192083 -0.341449 0.117543 2 C 2 1.9255 1.100 -0.040192 -0.063824 1.563076 3 H 3 1.4430 1.100 1.003756 0.116050 1.827995 4 H 4 1.4430 1.100 -0.667456 0.761416 1.902749 5 H 5 1.4430 1.100 -0.355756 -0.979193 2.097872 6 C 6 1.9255 1.100 -1.461868 0.001169 -0.560974 7 H 7 1.4430 1.100 -1.387539 -0.055109 -1.647798 8 H 8 1.4430 1.100 -2.211671 -0.740779 -0.228411 9 H 9 1.4430 1.100 -1.828735 0.982742 -0.253778 10 C 10 1.9255 1.100 0.770826 -1.241303 -0.555542 11 H 11 1.4430 1.100 0.886117 -0.984252 -1.610471 12 H 12 1.4430 1.100 1.742665 -1.265166 -0.060979 13 H 13 1.4430 1.100 0.338517 -2.258709 -0.517114 14 Cl 14 1.9735 1.100 1.317260 2.332699 -0.797023 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.10D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006759 0.011732 -0.004266 Rot= 1.000000 0.000079 -0.000028 0.000037 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4465200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1194. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1215 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 515. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1213 1211. Error on total polarization charges = 0.00620 SCF Done: E(RB3LYP) = -617.997292291 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008814932 0.015615378 -0.005337607 2 6 0.000066403 0.000289392 -0.000258929 3 1 0.000045088 -0.000022459 0.000020050 4 1 -0.000026257 -0.000003317 0.000019569 5 1 0.000017234 -0.000033333 -0.000037463 6 6 0.000325560 0.000185466 -0.000057412 7 1 -0.000009115 -0.000016245 -0.000019024 8 1 0.000021879 0.000009837 0.000022000 9 1 -0.000024552 0.000037568 0.000013274 10 6 0.000075385 0.000337048 0.000062229 11 1 0.000006020 0.000011572 -0.000052599 12 1 0.000009723 -0.000020317 0.000019655 13 1 -0.000031855 0.000024868 -0.000023049 14 17 -0.009290446 -0.016415457 0.005629306 ------------------------------------------------------------------- Cartesian Forces: Max 0.016415457 RMS 0.004191660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019684207 RMS 0.002461290 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 48 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00053 0.00087 0.00347 0.01419 0.02037 Eigenvalues --- 0.03387 0.04484 0.04882 0.05163 0.05551 Eigenvalues --- 0.05817 0.07069 0.14235 0.15438 0.15605 Eigenvalues --- 0.15943 0.16095 0.16154 0.16274 0.16689 Eigenvalues --- 0.17714 0.22403 0.23145 0.28657 0.29948 Eigenvalues --- 0.30214 0.32237 0.33671 0.33846 0.34251 Eigenvalues --- 0.34341 0.34374 0.34422 0.34864 0.36665 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10509636D-05 EMin= 5.28851632D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01444254 RMS(Int)= 0.00015769 Iteration 2 RMS(Cart)= 0.00016181 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000248 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79636 -0.00020 0.00000 -0.00096 -0.00096 2.79540 R2 2.79662 -0.00020 0.00000 -0.00068 -0.00068 2.79594 R3 2.79652 -0.00018 0.00000 -0.00075 -0.00075 2.79577 R4 6.05468 -0.01968 0.00000 0.00000 -0.00000 6.05468 R5 2.06349 0.00005 0.00000 0.00023 0.00023 2.06372 R6 2.06133 0.00002 0.00000 -0.00007 -0.00007 2.06125 R7 2.09025 0.00000 0.00000 0.00014 0.00014 2.09039 R8 2.06134 0.00002 0.00000 -0.00000 -0.00000 2.06134 R9 2.09008 -0.00001 0.00000 -0.00018 -0.00018 2.08990 R10 2.06357 0.00005 0.00000 0.00023 0.00023 2.06380 R11 2.06339 0.00005 0.00000 0.00046 0.00046 2.06385 R12 2.06113 0.00001 0.00000 -0.00010 -0.00010 2.06103 R13 2.09025 -0.00001 0.00000 -0.00018 -0.00018 2.09007 A1 2.08577 0.00003 0.00000 0.00087 0.00086 2.08663 A2 2.08472 -0.00001 0.00000 0.00091 0.00090 2.08562 A3 1.64476 -0.00004 0.00000 -0.00314 -0.00314 1.64163 A4 2.08350 0.00001 0.00000 0.00013 0.00012 2.08361 A5 1.65098 -0.00006 0.00000 -0.00223 -0.00223 1.64874 A6 1.64202 -0.00002 0.00000 -0.00201 -0.00201 1.64001 A7 1.94554 0.00000 0.00000 -0.00131 -0.00131 1.94423 A8 1.96828 0.00003 0.00000 0.00101 0.00101 1.96930 A9 1.86268 -0.00007 0.00000 -0.00024 -0.00024 1.86245 A10 1.92794 0.00000 0.00000 0.00043 0.00043 1.92836 A11 1.86687 0.00000 0.00000 -0.00114 -0.00114 1.86573 A12 1.88753 0.00002 0.00000 0.00119 0.00119 1.88872 A13 1.96752 0.00002 0.00000 0.00066 0.00066 1.96818 A14 1.86346 -0.00005 0.00000 0.00086 0.00086 1.86432 A15 1.94699 0.00001 0.00000 -0.00145 -0.00145 1.94554 A16 1.88722 0.00001 0.00000 0.00112 0.00112 1.88834 A17 1.92789 -0.00000 0.00000 -0.00031 -0.00031 1.92759 A18 1.86570 0.00000 0.00000 -0.00083 -0.00083 1.86488 A19 1.94441 0.00000 0.00000 -0.00248 -0.00248 1.94193 A20 1.96799 0.00002 0.00000 0.00110 0.00109 1.96909 A21 1.86418 -0.00005 0.00000 0.00120 0.00120 1.86538 A22 1.92746 0.00000 0.00000 -0.00008 -0.00008 1.92738 A23 1.86646 0.00000 0.00000 -0.00187 -0.00187 1.86458 A24 1.88848 0.00002 0.00000 0.00217 0.00217 1.89065 D1 -2.64769 0.00006 0.00000 0.01582 0.01582 -2.63187 D2 -0.46726 0.00009 0.00000 0.01613 0.01614 -0.45113 D3 1.60290 0.00010 0.00000 0.01802 0.01803 1.62093 D4 0.75262 -0.00008 0.00000 0.00753 0.00753 0.76015 D5 2.93304 -0.00005 0.00000 0.00785 0.00785 2.94089 D6 -1.27998 -0.00005 0.00000 0.00974 0.00974 -1.27024 D7 -0.94227 -0.00003 0.00000 0.01154 0.01154 -0.93073 D8 1.23816 0.00000 0.00000 0.01185 0.01185 1.25001 D9 -2.97486 0.00000 0.00000 0.01374 0.01374 -2.96112 D10 2.93517 -0.00006 0.00000 0.01152 0.01152 2.94669 D11 -1.27817 -0.00006 0.00000 0.01382 0.01382 -1.26435 D12 0.75425 -0.00008 0.00000 0.01257 0.01257 0.76682 D13 -0.46495 0.00008 0.00000 0.01992 0.01992 -0.44504 D14 1.60489 0.00008 0.00000 0.02222 0.02222 1.62711 D15 -2.64587 0.00006 0.00000 0.02096 0.02096 -2.62491 D16 1.23334 0.00002 0.00000 0.01632 0.01632 1.24967 D17 -2.98000 0.00002 0.00000 0.01863 0.01863 -2.96137 D18 -0.94758 0.00000 0.00000 0.01737 0.01737 -0.93021 D19 -2.63612 0.00007 0.00000 0.03046 0.03046 -2.60566 D20 -0.45743 0.00009 0.00000 0.02924 0.02924 -0.42819 D21 1.61469 0.00009 0.00000 0.03331 0.03332 1.64801 D22 0.76385 -0.00008 0.00000 0.02207 0.02207 0.78592 D23 2.94254 -0.00006 0.00000 0.02086 0.02086 2.96340 D24 -1.26853 -0.00006 0.00000 0.02493 0.02493 -1.24359 D25 -0.93964 0.00000 0.00000 0.02579 0.02579 -0.91385 D26 1.23905 0.00003 0.00000 0.02458 0.02458 1.26363 D27 -2.97202 0.00003 0.00000 0.02865 0.02865 -2.94336 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.050629 0.001800 NO RMS Displacement 0.014444 0.001200 NO Predicted change in Energy=-5.586677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193808 -0.345021 0.119220 2 6 0 -0.039950 -0.062611 1.563098 3 1 0 1.003204 0.130375 1.822359 4 1 0 -0.675781 0.755270 1.904513 5 1 0 -0.340168 -0.981584 2.100692 6 6 0 -1.462232 -0.001347 -0.560525 7 1 0 -1.392018 -0.073144 -1.646705 8 1 0 -2.218451 -0.730342 -0.214442 9 1 0 -1.818317 0.988152 -0.265883 10 6 0 0.770982 -1.241717 -0.554514 11 1 0 0.903219 -0.965317 -1.602792 12 1 0 1.735523 -1.283089 -0.047099 13 1 0 0.328690 -2.255394 -0.543905 14 17 0 1.312949 2.330063 -0.796870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479260 0.000000 3 H 2.135304 1.092076 0.000000 4 H 2.151792 1.090768 1.793387 0.000000 5 H 2.086352 1.106188 1.765948 1.779828 0.000000 6 C 1.479549 2.556641 3.431306 2.695809 3.049913 7 H 2.151306 3.482963 4.220535 3.716236 3.996829 8 H 2.087817 2.889875 3.907486 3.012779 2.991808 9 H 2.136512 2.758960 3.613518 2.463785 3.415474 10 C 1.479460 2.555814 2.754286 3.482513 2.890060 11 H 2.133908 3.424516 3.597527 4.213651 3.906671 12 H 2.151732 2.689722 2.455411 3.711884 3.002067 13 H 2.088603 3.063275 3.427253 4.008467 3.010624 14 Cl 3.204000 3.622799 3.434375 3.705737 4.700604 6 7 8 9 10 6 C 0.000000 7 H 1.090812 0.000000 8 H 1.105927 1.779404 0.000000 9 H 1.092116 1.792973 1.765212 0.000000 10 C 2.554564 2.690169 3.051862 3.429299 0.000000 11 H 2.758790 2.462929 3.424552 3.606955 1.092140 12 H 3.483117 3.715403 3.995928 4.223290 1.090652 13 H 2.878959 2.989852 2.987015 3.899683 1.106018 14 Cl 3.632211 3.716782 4.709149 3.447825 3.620784 11 12 13 14 11 H 0.000000 12 H 1.792732 0.000000 13 H 1.765112 1.780834 0.000000 14 Cl 3.417151 3.714242 4.696719 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4162872 1.6959443 1.6953504 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.7099821592 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.193808 -0.345021 0.119220 2 C 2 1.9255 1.100 -0.039950 -0.062611 1.563098 3 H 3 1.4430 1.100 1.003204 0.130375 1.822359 4 H 4 1.4430 1.100 -0.675781 0.755270 1.904513 5 H 5 1.4430 1.100 -0.340168 -0.981584 2.100692 6 C 6 1.9255 1.100 -1.462232 -0.001347 -0.560525 7 H 7 1.4430 1.100 -1.392018 -0.073144 -1.646705 8 H 8 1.4430 1.100 -2.218451 -0.730342 -0.214442 9 H 9 1.4430 1.100 -1.818317 0.988152 -0.265883 10 C 10 1.9255 1.100 0.770982 -1.241717 -0.554514 11 H 11 1.4430 1.100 0.903219 -0.965317 -1.602792 12 H 12 1.4430 1.100 1.735523 -1.283089 -0.047099 13 H 13 1.4430 1.100 0.328690 -2.255394 -0.543905 14 Cl 14 1.9735 1.100 1.312949 2.330063 -0.796870 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.04D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.002233 -0.002836 0.001135 Rot= 1.000000 0.000177 -0.000094 -0.000330 Ang= 0.04 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4414107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1206. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 813 322. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1209. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1205 1106. Error on total polarization charges = 0.00610 SCF Done: E(RB3LYP) = -617.997298489 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009106983 0.016162737 -0.005536516 2 6 -0.000016687 0.000005761 -0.000044228 3 1 0.000005536 0.000002855 -0.000003200 4 1 -0.000020320 0.000001357 0.000015504 5 1 0.000003513 0.000014557 -0.000005515 6 6 0.000069364 0.000073079 -0.000073158 7 1 0.000003599 -0.000008318 -0.000012560 8 1 0.000004287 -0.000028920 0.000012538 9 1 -0.000018350 0.000000288 0.000035921 10 6 0.000005859 -0.000032308 0.000079711 11 1 0.000000455 0.000017852 -0.000006983 12 1 0.000016944 0.000007743 -0.000004030 13 1 0.000010788 0.000031245 -0.000029947 14 17 -0.009171972 -0.016247928 0.005572463 ------------------------------------------------------------------- Cartesian Forces: Max 0.016247928 RMS 0.004237105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019472340 RMS 0.002434090 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 48 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.20D-06 DEPred=-5.59D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 2.3809D-01 3.1199D-01 Trust test= 1.11D+00 RLast= 1.04D-01 DXMaxT set to 2.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00088 0.00362 0.01431 0.01935 Eigenvalues --- 0.03388 0.04461 0.04866 0.05178 0.05551 Eigenvalues --- 0.05810 0.07062 0.14236 0.15437 0.15608 Eigenvalues --- 0.15948 0.16096 0.16164 0.16276 0.16709 Eigenvalues --- 0.17686 0.22431 0.23201 0.28638 0.29935 Eigenvalues --- 0.30174 0.32155 0.33698 0.33850 0.34250 Eigenvalues --- 0.34337 0.34372 0.34419 0.34873 0.36642 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.83466358D-07 EMin= 4.67348821D-04 Quartic linear search produced a step of 0.14633. Iteration 1 RMS(Cart)= 0.00383261 RMS(Int)= 0.00001566 Iteration 2 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79540 -0.00003 -0.00014 -0.00020 -0.00034 2.79506 R2 2.79594 -0.00002 -0.00010 -0.00005 -0.00015 2.79579 R3 2.79577 -0.00001 -0.00011 0.00015 0.00004 2.79581 R4 6.05468 -0.01947 -0.00000 0.00000 0.00000 6.05468 R5 2.06372 0.00001 0.00003 0.00001 0.00004 2.06377 R6 2.06125 0.00002 -0.00001 0.00006 0.00005 2.06131 R7 2.09039 -0.00002 0.00002 -0.00002 -0.00000 2.09039 R8 2.06134 0.00001 -0.00000 0.00005 0.00005 2.06139 R9 2.08990 0.00002 -0.00003 0.00011 0.00009 2.08999 R10 2.06380 0.00002 0.00003 0.00003 0.00006 2.06387 R11 2.06385 0.00001 0.00007 0.00014 0.00020 2.06405 R12 2.06103 0.00001 -0.00001 0.00003 0.00002 2.06105 R13 2.09007 -0.00003 -0.00003 -0.00028 -0.00030 2.08977 A1 2.08663 -0.00001 0.00013 0.00008 0.00021 2.08684 A2 2.08562 -0.00001 0.00013 0.00005 0.00018 2.08581 A3 1.64163 -0.00000 -0.00046 -0.00012 -0.00058 1.64105 A4 2.08361 0.00002 0.00002 -0.00012 -0.00010 2.08351 A5 1.64874 -0.00002 -0.00033 0.00005 -0.00028 1.64847 A6 1.64001 0.00001 -0.00029 -0.00001 -0.00030 1.63971 A7 1.94423 -0.00002 -0.00019 -0.00019 -0.00038 1.94384 A8 1.96930 0.00002 0.00015 0.00019 0.00033 1.96963 A9 1.86245 0.00001 -0.00003 -0.00006 -0.00010 1.86235 A10 1.92836 0.00000 0.00006 0.00015 0.00021 1.92858 A11 1.86573 0.00000 -0.00017 -0.00000 -0.00017 1.86555 A12 1.88872 -0.00001 0.00017 -0.00010 0.00008 1.88880 A13 1.96818 0.00002 0.00010 0.00008 0.00018 1.96836 A14 1.86432 -0.00004 0.00013 -0.00054 -0.00041 1.86391 A15 1.94554 -0.00001 -0.00021 0.00006 -0.00015 1.94538 A16 1.88834 0.00001 0.00016 -0.00004 0.00012 1.88846 A17 1.92759 0.00002 -0.00005 0.00041 0.00037 1.92795 A18 1.86488 0.00001 -0.00012 -0.00002 -0.00014 1.86473 A19 1.94193 -0.00003 -0.00036 -0.00098 -0.00134 1.94059 A20 1.96909 0.00002 0.00016 0.00011 0.00027 1.96936 A21 1.86538 0.00001 0.00018 0.00080 0.00098 1.86636 A22 1.92738 -0.00000 -0.00001 -0.00038 -0.00040 1.92698 A23 1.86458 -0.00001 -0.00027 -0.00032 -0.00059 1.86399 A24 1.89065 0.00000 0.00032 0.00084 0.00115 1.89180 D1 -2.63187 0.00002 0.00231 -0.00056 0.00176 -2.63011 D2 -0.45113 0.00002 0.00236 -0.00036 0.00200 -0.44913 D3 1.62093 0.00002 0.00264 -0.00041 0.00222 1.62315 D4 0.76015 -0.00000 0.00110 -0.00063 0.00047 0.76062 D5 2.94089 -0.00000 0.00115 -0.00043 0.00072 2.94161 D6 -1.27024 0.00000 0.00142 -0.00049 0.00094 -1.26930 D7 -0.93073 -0.00001 0.00169 -0.00055 0.00113 -0.92960 D8 1.25001 -0.00001 0.00173 -0.00036 0.00138 1.25139 D9 -2.96112 -0.00001 0.00201 -0.00041 0.00160 -2.95952 D10 2.94669 -0.00001 0.00169 -0.00206 -0.00038 2.94632 D11 -1.26435 -0.00001 0.00202 -0.00241 -0.00039 -1.26474 D12 0.76682 -0.00003 0.00184 -0.00272 -0.00088 0.76593 D13 -0.44504 0.00001 0.00291 -0.00197 0.00095 -0.44409 D14 1.62711 0.00001 0.00325 -0.00232 0.00093 1.62804 D15 -2.62491 -0.00002 0.00307 -0.00263 0.00044 -2.62447 D16 1.24967 0.00001 0.00239 -0.00197 0.00042 1.25009 D17 -2.96137 0.00001 0.00273 -0.00232 0.00041 -2.96096 D18 -0.93021 -0.00002 0.00254 -0.00263 -0.00009 -0.93029 D19 -2.60566 0.00001 0.00446 0.00564 0.01010 -2.59556 D20 -0.42819 -0.00000 0.00428 0.00445 0.00873 -0.41946 D21 1.64801 0.00002 0.00488 0.00607 0.01094 1.65895 D22 0.78592 -0.00001 0.00323 0.00554 0.00877 0.79469 D23 2.96340 -0.00002 0.00305 0.00435 0.00740 2.97080 D24 -1.24359 0.00001 0.00365 0.00597 0.00962 -1.23398 D25 -0.91385 0.00001 0.00377 0.00551 0.00928 -0.90457 D26 1.26363 -0.00000 0.00360 0.00432 0.00791 1.27154 D27 -2.94336 0.00002 0.00419 0.00593 0.01013 -2.93324 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.016557 0.001800 NO RMS Displacement 0.003833 0.001200 NO Predicted change in Energy=-3.398009D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194112 -0.345572 0.119735 2 6 0 -0.039581 -0.061542 1.563041 3 1 0 1.003652 0.132936 1.820960 4 1 0 -0.676233 0.755726 1.904481 5 1 0 -0.337836 -0.980546 2.101673 6 6 0 -1.462449 -0.002221 -0.560163 7 1 0 -1.392558 -0.075016 -1.646326 8 1 0 -2.218540 -0.730923 -0.213039 9 1 0 -1.818378 0.987492 -0.265924 10 6 0 0.770822 -1.242224 -0.553897 11 1 0 0.908798 -0.959329 -1.599811 12 1 0 1.733027 -1.289325 -0.042538 13 1 0 0.325120 -2.254285 -0.552667 14 17 0 1.312109 2.329121 -0.798377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479082 0.000000 3 H 2.134895 1.092098 0.000000 4 H 2.151887 1.090796 1.793560 0.000000 5 H 2.086127 1.106187 1.765852 1.779898 0.000000 6 C 1.479469 2.556573 3.430695 2.695753 3.050777 7 H 2.151382 3.482925 4.219851 3.716380 3.997489 8 H 2.087472 2.889705 3.907163 3.012097 2.992866 9 H 2.136360 2.758569 3.612368 2.463507 3.416239 10 C 1.479480 2.555814 2.754128 3.482728 2.889576 11 H 2.133060 3.421853 3.592175 4.211152 3.905833 12 H 2.151945 2.688396 2.455085 3.711826 2.996909 13 H 2.089237 3.068770 3.434143 4.012537 3.017854 14 Cl 3.204000 3.621964 3.432098 3.706011 4.699628 6 7 8 9 10 6 C 0.000000 7 H 1.090841 0.000000 8 H 1.105973 1.779542 0.000000 9 H 1.092151 1.793253 1.765185 0.000000 10 C 2.554436 2.689979 3.051867 3.429069 0.000000 11 H 2.760387 2.465849 3.428636 3.606502 1.092247 12 H 3.483624 3.716983 3.994466 4.224485 1.090663 13 H 2.875283 2.982570 2.984323 3.896912 1.105858 14 Cl 3.631813 3.716735 4.708712 3.447234 3.620396 11 12 13 14 11 H 0.000000 12 H 1.792582 0.000000 13 H 1.764683 1.781455 0.000000 14 Cl 3.408645 3.720432 4.694905 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4165032 1.6964114 1.6957732 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.7259886819 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.194112 -0.345572 0.119735 2 C 2 1.9255 1.100 -0.039581 -0.061542 1.563041 3 H 3 1.4430 1.100 1.003652 0.132936 1.820960 4 H 4 1.4430 1.100 -0.676233 0.755726 1.904481 5 H 5 1.4430 1.100 -0.337836 -0.980546 2.101673 6 C 6 1.9255 1.100 -1.462449 -0.002221 -0.560163 7 H 7 1.4430 1.100 -1.392558 -0.075016 -1.646326 8 H 8 1.4430 1.100 -2.218540 -0.730923 -0.213039 9 H 9 1.4430 1.100 -1.818378 0.987492 -0.265924 10 C 10 1.9255 1.100 0.770822 -1.242224 -0.553897 11 H 11 1.4430 1.100 0.908798 -0.959329 -1.599811 12 H 12 1.4430 1.100 1.733027 -1.289325 -0.042538 13 H 13 1.4430 1.100 0.325120 -2.254285 -0.552667 14 Cl 14 1.9735 1.100 1.312109 2.329121 -0.798377 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.03D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000414 -0.000630 -0.000089 Rot= 1.000000 0.000229 -0.000104 -0.000044 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4428675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 527. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 812 323. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 527. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1203 904. Error on total polarization charges = 0.00608 SCF Done: E(RB3LYP) = -617.997298868 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009148902 0.016185979 -0.005581163 2 6 -0.000030804 -0.000005978 0.000019519 3 1 -0.000006799 0.000013874 0.000011119 4 1 0.000001082 -0.000008651 -0.000000111 5 1 0.000008821 0.000002504 0.000003589 6 6 0.000015331 0.000048624 -0.000023717 7 1 -0.000001780 -0.000000582 0.000006653 8 1 0.000003600 -0.000019622 -0.000018163 9 1 -0.000008671 -0.000015535 -0.000006536 10 6 0.000021772 0.000025247 0.000024961 11 1 0.000006713 -0.000008294 -0.000001379 12 1 -0.000007318 -0.000008722 -0.000006026 13 1 0.000002529 -0.000002512 -0.000006864 14 17 -0.009153378 -0.016206331 0.005578118 ------------------------------------------------------------------- Cartesian Forces: Max 0.016206331 RMS 0.004238123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019430491 RMS 0.002428835 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 48 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.79D-07 DEPred=-3.40D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.83D-02 DXMaxT set to 2.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00040 0.00092 0.00341 0.01505 0.01851 Eigenvalues --- 0.03604 0.04399 0.04842 0.05090 0.05577 Eigenvalues --- 0.05795 0.07097 0.14489 0.15380 0.15612 Eigenvalues --- 0.15930 0.16097 0.16272 0.16274 0.16695 Eigenvalues --- 0.17645 0.22446 0.23288 0.28836 0.30016 Eigenvalues --- 0.30501 0.32427 0.33706 0.33811 0.34247 Eigenvalues --- 0.34362 0.34376 0.34568 0.34873 0.36766 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.57090829D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32409 -0.32409 Iteration 1 RMS(Cart)= 0.00150852 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79506 0.00003 -0.00011 0.00014 0.00003 2.79509 R2 2.79579 0.00002 -0.00005 0.00006 0.00001 2.79580 R3 2.79581 0.00000 0.00001 -0.00001 0.00000 2.79581 R4 6.05468 -0.01943 0.00000 0.00000 0.00000 6.05468 R5 2.06377 0.00000 0.00001 0.00001 0.00002 2.06379 R6 2.06131 -0.00001 0.00002 -0.00004 -0.00002 2.06128 R7 2.09039 -0.00001 -0.00000 -0.00001 -0.00001 2.09038 R8 2.06139 -0.00001 0.00002 -0.00003 -0.00001 2.06138 R9 2.08999 0.00000 0.00003 0.00001 0.00004 2.09002 R10 2.06387 -0.00001 0.00002 -0.00003 -0.00001 2.06386 R11 2.06405 -0.00000 0.00007 0.00002 0.00009 2.06413 R12 2.06105 -0.00001 0.00001 -0.00004 -0.00003 2.06102 R13 2.08977 0.00001 -0.00010 0.00007 -0.00003 2.08974 A1 2.08684 0.00001 0.00007 0.00000 0.00007 2.08691 A2 2.08581 0.00001 0.00006 0.00002 0.00008 2.08589 A3 1.64105 -0.00000 -0.00019 -0.00056 -0.00075 1.64031 A4 2.08351 -0.00001 -0.00003 -0.00005 -0.00009 2.08342 A5 1.64847 -0.00002 -0.00009 -0.00025 -0.00034 1.64813 A6 1.63971 0.00002 -0.00010 0.00093 0.00083 1.64054 A7 1.94384 0.00000 -0.00012 -0.00005 -0.00017 1.94367 A8 1.96963 0.00000 0.00011 -0.00001 0.00010 1.96974 A9 1.86235 0.00002 -0.00003 0.00017 0.00014 1.86249 A10 1.92858 -0.00001 0.00007 -0.00018 -0.00011 1.92846 A11 1.86555 -0.00001 -0.00006 -0.00003 -0.00009 1.86547 A12 1.88880 -0.00000 0.00002 0.00012 0.00014 1.88894 A13 1.96836 0.00001 0.00006 0.00001 0.00007 1.96842 A14 1.86391 -0.00001 -0.00013 0.00005 -0.00008 1.86383 A15 1.94538 0.00001 -0.00005 0.00004 -0.00001 1.94537 A16 1.88846 -0.00001 0.00004 -0.00008 -0.00004 1.88842 A17 1.92795 -0.00001 0.00012 -0.00006 0.00006 1.92802 A18 1.86473 0.00000 -0.00005 0.00004 -0.00001 1.86473 A19 1.94059 0.00001 -0.00043 0.00021 -0.00023 1.94036 A20 1.96936 0.00002 0.00009 0.00023 0.00032 1.96967 A21 1.86636 -0.00001 0.00032 -0.00025 0.00007 1.86643 A22 1.92698 -0.00001 -0.00013 0.00012 -0.00001 1.92697 A23 1.86399 -0.00001 -0.00019 -0.00021 -0.00040 1.86359 A24 1.89180 -0.00001 0.00037 -0.00015 0.00022 1.89203 D1 -2.63011 0.00001 0.00057 0.00158 0.00215 -2.62796 D2 -0.44913 0.00001 0.00065 0.00130 0.00195 -0.44718 D3 1.62315 0.00001 0.00072 0.00155 0.00227 1.62542 D4 0.76062 0.00001 0.00015 0.00173 0.00188 0.76250 D5 2.94161 0.00001 0.00023 0.00144 0.00167 2.94328 D6 -1.26930 0.00001 0.00030 0.00169 0.00199 -1.26731 D7 -0.92960 -0.00001 0.00037 0.00097 0.00134 -0.92826 D8 1.25139 -0.00002 0.00045 0.00068 0.00113 1.25252 D9 -2.95952 -0.00001 0.00052 0.00093 0.00145 -2.95807 D10 2.94632 -0.00001 -0.00012 -0.00010 -0.00022 2.94609 D11 -1.26474 -0.00001 -0.00013 -0.00016 -0.00029 -1.26502 D12 0.76593 -0.00001 -0.00029 -0.00006 -0.00035 0.76559 D13 -0.44409 -0.00000 0.00031 -0.00023 0.00007 -0.44401 D14 1.62804 -0.00001 0.00030 -0.00029 0.00001 1.62806 D15 -2.62447 -0.00001 0.00014 -0.00020 -0.00005 -2.62452 D16 1.25009 0.00001 0.00014 0.00069 0.00083 1.25092 D17 -2.96096 0.00000 0.00013 0.00063 0.00077 -2.96020 D18 -0.93029 0.00000 -0.00003 0.00073 0.00070 -0.92959 D19 -2.59556 -0.00001 0.00327 -0.00044 0.00283 -2.59273 D20 -0.41946 0.00000 0.00283 0.00005 0.00288 -0.41658 D21 1.65895 0.00000 0.00355 -0.00015 0.00339 1.66234 D22 0.79469 -0.00001 0.00284 -0.00031 0.00254 0.79723 D23 2.97080 0.00000 0.00240 0.00019 0.00259 2.97339 D24 -1.23398 -0.00000 0.00312 -0.00002 0.00310 -1.23088 D25 -0.90457 -0.00000 0.00301 -0.00055 0.00246 -0.90210 D26 1.27154 0.00001 0.00256 -0.00005 0.00251 1.27405 D27 -2.93324 0.00001 0.00328 -0.00026 0.00302 -2.93021 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005569 0.001800 NO RMS Displacement 0.001508 0.001200 NO Predicted change in Energy=-8.979611D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194083 -0.345771 0.119777 2 6 0 -0.039309 -0.061071 1.562940 3 1 0 1.003777 0.135261 1.820096 4 1 0 -0.677002 0.755303 1.904535 5 1 0 -0.335555 -0.980405 2.102106 6 6 0 -1.462322 -0.002326 -0.560267 7 1 0 -1.392495 -0.075483 -1.646404 8 1 0 -2.218539 -0.730815 -0.212906 9 1 0 -1.818062 0.987521 -0.266265 10 6 0 0.770602 -1.242827 -0.553674 11 1 0 0.910398 -0.958444 -1.598989 12 1 0 1.732051 -1.292272 -0.041153 13 1 0 0.323285 -2.254161 -0.555112 14 17 0 1.311094 2.329784 -0.797538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479097 0.000000 3 H 2.134794 1.092110 0.000000 4 H 2.151960 1.090783 1.793489 0.000000 5 H 2.086241 1.106181 1.765801 1.779973 0.000000 6 C 1.479474 2.556643 3.430263 2.695548 3.051962 7 H 2.151428 3.482989 4.219379 3.716356 3.998417 8 H 2.087429 2.889850 3.907238 3.011386 2.994530 9 H 2.136352 2.758532 3.611374 2.463395 3.417563 10 C 1.479481 2.555887 2.754684 3.482940 2.888878 11 H 2.132934 3.421260 3.590969 4.210873 3.905252 12 H 2.152152 2.688250 2.456112 3.712385 2.994298 13 H 2.089282 3.070384 3.437153 4.013391 3.019492 14 Cl 3.204000 3.620998 3.429632 3.705767 4.698589 6 7 8 9 10 6 C 0.000000 7 H 1.090836 0.000000 8 H 1.105993 1.779530 0.000000 9 H 1.092147 1.793284 1.765193 0.000000 10 C 2.554376 2.689933 3.051761 3.429029 0.000000 11 H 2.760961 2.466817 3.429765 3.606581 1.092292 12 H 3.483886 3.717553 3.993983 4.225096 1.090645 13 H 2.873879 2.980178 2.983045 3.895805 1.105844 14 Cl 3.631373 3.716891 4.708224 3.446090 3.621484 11 12 13 14 11 H 0.000000 12 H 1.792598 0.000000 13 H 1.764445 1.781574 0.000000 14 Cl 3.408126 3.724059 4.695433 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4163661 1.6965206 1.6958338 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.7275328729 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.194083 -0.345771 0.119777 2 C 2 1.9255 1.100 -0.039309 -0.061071 1.562940 3 H 3 1.4430 1.100 1.003777 0.135261 1.820096 4 H 4 1.4430 1.100 -0.677002 0.755303 1.904535 5 H 5 1.4430 1.100 -0.335555 -0.980405 2.102106 6 C 6 1.9255 1.100 -1.462322 -0.002326 -0.560267 7 H 7 1.4430 1.100 -1.392495 -0.075483 -1.646404 8 H 8 1.4430 1.100 -2.218539 -0.730815 -0.212906 9 H 9 1.4430 1.100 -1.818062 0.987521 -0.266265 10 C 10 1.9255 1.100 0.770602 -1.242827 -0.553674 11 H 11 1.4430 1.100 0.910398 -0.958444 -1.598989 12 H 12 1.4430 1.100 1.732051 -1.292272 -0.041153 13 H 13 1.4430 1.100 0.323285 -2.254161 -0.555112 14 Cl 14 1.9735 1.100 1.311094 2.329784 -0.797538 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.02D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000354 0.000143 0.000370 Rot= 1.000000 -0.000071 0.000013 -0.000120 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4421388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1196. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 691 556. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1196. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-15 for 959 198. Error on total polarization charges = 0.00607 SCF Done: E(RB3LYP) = -617.997298991 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009145257 0.016206730 -0.005563080 2 6 -0.000035467 -0.000021237 0.000017529 3 1 -0.000002810 0.000005657 0.000007853 4 1 -0.000002502 -0.000004095 -0.000006298 5 1 0.000011024 0.000000423 -0.000002206 6 6 0.000004246 0.000031534 -0.000002471 7 1 0.000002093 -0.000000326 0.000000258 8 1 0.000009068 -0.000015683 -0.000020966 9 1 -0.000004751 -0.000015655 -0.000010886 10 6 -0.000004237 0.000009836 -0.000005016 11 1 0.000011643 0.000003365 0.000011973 12 1 -0.000003571 0.000004973 0.000006574 13 1 0.000007885 -0.000000990 0.000003530 14 17 -0.009137877 -0.016204532 0.005563205 ------------------------------------------------------------------- Cartesian Forces: Max 0.016206730 RMS 0.004237822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019417423 RMS 0.002427188 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 48 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.23D-07 DEPred=-8.98D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.02D-02 DXMaxT set to 2.38D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00038 0.00092 0.00252 0.01481 0.01848 Eigenvalues --- 0.03627 0.04340 0.04896 0.04955 0.05555 Eigenvalues --- 0.05795 0.06713 0.14357 0.15341 0.15642 Eigenvalues --- 0.16038 0.16117 0.16273 0.16392 0.16721 Eigenvalues --- 0.17761 0.22593 0.23288 0.28932 0.30010 Eigenvalues --- 0.30332 0.32401 0.33733 0.33787 0.34268 Eigenvalues --- 0.34359 0.34404 0.34495 0.35128 0.36751 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.11142835D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52654 -0.41839 -0.10815 Iteration 1 RMS(Cart)= 0.00128171 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79509 0.00001 -0.00002 0.00003 0.00001 2.79510 R2 2.79580 0.00001 -0.00001 0.00001 -0.00000 2.79580 R3 2.79581 -0.00001 0.00001 -0.00001 -0.00001 2.79581 R4 6.05468 -0.01942 0.00000 0.00000 -0.00000 6.05468 R5 2.06379 0.00001 0.00002 0.00002 0.00004 2.06383 R6 2.06128 -0.00001 -0.00001 -0.00001 -0.00002 2.06126 R7 2.09038 -0.00001 -0.00001 -0.00003 -0.00004 2.09034 R8 2.06138 -0.00001 0.00000 -0.00000 -0.00000 2.06138 R9 2.09002 -0.00000 0.00003 0.00001 0.00004 2.09006 R10 2.06386 -0.00001 0.00000 -0.00004 -0.00004 2.06382 R11 2.06413 -0.00001 0.00007 -0.00002 0.00005 2.06418 R12 2.06102 -0.00001 -0.00002 -0.00000 -0.00002 2.06100 R13 2.08974 0.00000 -0.00005 0.00000 -0.00005 2.08970 A1 2.08691 0.00001 0.00006 0.00008 0.00014 2.08705 A2 2.08589 -0.00001 0.00006 -0.00009 -0.00003 2.08585 A3 1.64031 0.00001 -0.00045 0.00027 -0.00019 1.64012 A4 2.08342 -0.00000 -0.00006 -0.00003 -0.00008 2.08334 A5 1.64813 -0.00002 -0.00021 -0.00023 -0.00044 1.64769 A6 1.64054 0.00001 0.00041 0.00012 0.00052 1.64106 A7 1.94367 -0.00000 -0.00013 -0.00007 -0.00021 1.94346 A8 1.96974 -0.00000 0.00009 -0.00002 0.00007 1.96981 A9 1.86249 0.00001 0.00006 0.00010 0.00017 1.86266 A10 1.92846 -0.00000 -0.00004 -0.00006 -0.00010 1.92836 A11 1.86547 -0.00001 -0.00006 -0.00005 -0.00011 1.86535 A12 1.88894 0.00000 0.00008 0.00011 0.00019 1.88913 A13 1.96842 0.00000 0.00005 -0.00008 -0.00002 1.96840 A14 1.86383 -0.00000 -0.00009 -0.00007 -0.00016 1.86366 A15 1.94537 0.00001 -0.00002 0.00016 0.00014 1.94551 A16 1.88842 -0.00001 -0.00001 -0.00014 -0.00015 1.88827 A17 1.92802 -0.00001 0.00007 0.00000 0.00007 1.92809 A18 1.86473 0.00000 -0.00002 0.00013 0.00011 1.86484 A19 1.94036 0.00001 -0.00027 0.00006 -0.00020 1.94016 A20 1.96967 -0.00000 0.00020 -0.00011 0.00009 1.96977 A21 1.86643 -0.00001 0.00014 0.00003 0.00017 1.86660 A22 1.92697 -0.00000 -0.00005 -0.00001 -0.00006 1.92691 A23 1.86359 0.00000 -0.00027 0.00011 -0.00017 1.86342 A24 1.89203 -0.00000 0.00024 -0.00007 0.00017 1.89220 D1 -2.62796 0.00001 0.00132 0.00049 0.00182 -2.62614 D2 -0.44718 0.00000 0.00124 0.00034 0.00158 -0.44560 D3 1.62542 0.00001 0.00143 0.00053 0.00197 1.62738 D4 0.76250 0.00001 0.00104 0.00067 0.00171 0.76421 D5 2.94328 0.00000 0.00096 0.00051 0.00147 2.94475 D6 -1.26731 0.00001 0.00115 0.00071 0.00186 -1.26545 D7 -0.92826 -0.00001 0.00083 0.00039 0.00122 -0.92704 D8 1.25252 -0.00001 0.00074 0.00024 0.00098 1.25349 D9 -2.95807 -0.00000 0.00094 0.00043 0.00137 -2.95671 D10 2.94609 0.00000 -0.00016 -0.00120 -0.00136 2.94473 D11 -1.26502 -0.00001 -0.00019 -0.00147 -0.00166 -1.26669 D12 0.76559 -0.00000 -0.00028 -0.00127 -0.00155 0.76403 D13 -0.44401 -0.00000 0.00014 -0.00139 -0.00125 -0.44526 D14 1.62806 -0.00001 0.00011 -0.00166 -0.00155 1.62651 D15 -2.62452 -0.00000 0.00002 -0.00146 -0.00144 -2.62596 D16 1.25092 0.00000 0.00048 -0.00139 -0.00091 1.25000 D17 -2.96020 -0.00001 0.00045 -0.00166 -0.00121 -2.96141 D18 -0.92959 -0.00000 0.00036 -0.00146 -0.00110 -0.93069 D19 -2.59273 -0.00000 0.00258 -0.00030 0.00228 -2.59045 D20 -0.41658 -0.00000 0.00246 -0.00035 0.00211 -0.41446 D21 1.66234 -0.00001 0.00297 -0.00048 0.00249 1.66483 D22 0.79723 -0.00000 0.00228 -0.00014 0.00214 0.79937 D23 2.97339 -0.00000 0.00216 -0.00019 0.00197 2.97536 D24 -1.23088 -0.00001 0.00267 -0.00032 0.00235 -1.22853 D25 -0.90210 0.00001 0.00230 0.00006 0.00236 -0.89974 D26 1.27405 0.00001 0.00218 0.00002 0.00220 1.27625 D27 -2.93021 0.00001 0.00269 -0.00011 0.00257 -2.92764 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004338 0.001800 NO RMS Displacement 0.001282 0.001200 NO Predicted change in Energy=-6.673388D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194104 -0.345830 0.119891 2 6 0 -0.039075 -0.060711 1.562949 3 1 0 1.003928 0.137099 1.819394 4 1 0 -0.677552 0.754954 1.904741 5 1 0 -0.333593 -0.980337 2.102521 6 6 0 -1.462210 -0.002218 -0.560312 7 1 0 -1.391969 -0.074504 -1.646479 8 1 0 -2.218149 -0.731487 -0.213915 9 1 0 -1.818552 0.987179 -0.265603 10 6 0 0.770284 -1.243356 -0.553353 11 1 0 0.911649 -0.957779 -1.598157 12 1 0 1.731091 -1.294568 -0.039821 13 1 0 0.321726 -2.254109 -0.556814 14 17 0 1.310366 2.329961 -0.797895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479101 0.000000 3 H 2.134668 1.092131 0.000000 4 H 2.152007 1.090772 1.793434 0.000000 5 H 2.086355 1.106161 1.765726 1.780073 0.000000 6 C 1.479473 2.556750 3.429905 2.695456 3.053060 7 H 2.151409 3.482949 4.218693 3.716121 3.999461 8 H 2.087323 2.890597 3.907757 3.011918 2.996557 9 H 2.136434 2.758299 3.610574 2.462966 3.418221 10 C 1.479478 2.555865 2.755027 3.483058 2.888146 11 H 2.132807 3.420702 3.589837 4.210619 3.904633 12 H 2.152205 2.687892 2.456647 3.712603 2.991871 13 H 2.089388 3.071574 3.439424 4.014009 3.020596 14 Cl 3.204000 3.620758 3.428228 3.706307 4.698200 6 7 8 9 10 6 C 0.000000 7 H 1.090833 0.000000 8 H 1.106015 1.779449 0.000000 9 H 1.092126 1.793311 1.765266 0.000000 10 C 2.554310 2.690070 3.050895 3.429309 0.000000 11 H 2.761418 2.467623 3.429719 3.607293 1.092316 12 H 3.484000 3.717984 3.992977 4.225792 1.090637 13 H 2.872883 2.979060 2.981094 3.895067 1.105820 14 Cl 3.630796 3.715395 4.707857 3.446233 3.622166 11 12 13 14 11 H 0.000000 12 H 1.792574 0.000000 13 H 1.764335 1.781659 0.000000 14 Cl 3.407144 3.726781 4.695661 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4163245 1.6965895 1.6958492 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.7287360092 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.194104 -0.345830 0.119891 2 C 2 1.9255 1.100 -0.039075 -0.060711 1.562949 3 H 3 1.4430 1.100 1.003928 0.137099 1.819394 4 H 4 1.4430 1.100 -0.677552 0.754954 1.904741 5 H 5 1.4430 1.100 -0.333593 -0.980337 2.102521 6 C 6 1.9255 1.100 -1.462210 -0.002218 -0.560312 7 H 7 1.4430 1.100 -1.391969 -0.074504 -1.646479 8 H 8 1.4430 1.100 -2.218149 -0.731487 -0.213915 9 H 9 1.4430 1.100 -1.818552 0.987179 -0.265603 10 C 10 1.9255 1.100 0.770284 -1.243356 -0.553353 11 H 11 1.4430 1.100 0.911649 -0.957779 -1.598157 12 H 12 1.4430 1.100 1.731091 -1.294568 -0.039821 13 H 13 1.4430 1.100 0.321726 -2.254109 -0.556814 14 Cl 14 1.9735 1.100 1.310366 2.329961 -0.797895 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.02D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000297 0.000052 -0.000002 Rot= 1.000000 0.000049 -0.000042 -0.000060 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4414107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 530. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 676 436. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 530. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 856 65. Error on total polarization charges = 0.00606 SCF Done: E(RB3LYP) = -617.997299078 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009127220 0.016210926 -0.005551360 2 6 -0.000029648 -0.000011348 0.000010435 3 1 -0.000003223 -0.000000303 0.000006952 4 1 -0.000006396 -0.000003741 -0.000006563 5 1 0.000007057 -0.000005876 -0.000004514 6 6 0.000001840 0.000012206 0.000007519 7 1 0.000003651 -0.000000636 -0.000005171 8 1 0.000009391 -0.000009277 -0.000018793 9 1 -0.000003366 -0.000011387 -0.000012352 10 6 -0.000001682 0.000011048 -0.000022967 11 1 0.000013062 0.000004362 0.000014573 12 1 0.000001227 0.000006964 0.000010265 13 1 0.000008437 -0.000001018 0.000008324 14 17 -0.009127568 -0.016201920 0.005563652 ------------------------------------------------------------------- Cartesian Forces: Max 0.016210926 RMS 0.004236156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019410524 RMS 0.002426322 Search for a local minimum. Step number 5 out of a maximum of 74 on scan point 48 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.73D-08 DEPred=-6.67D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 9.32D-03 DXMaxT set to 2.38D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00040 0.00097 0.00157 0.01618 0.01829 Eigenvalues --- 0.03621 0.04210 0.04838 0.04892 0.05509 Eigenvalues --- 0.05820 0.06431 0.14311 0.15355 0.15650 Eigenvalues --- 0.16056 0.16153 0.16274 0.16389 0.16891 Eigenvalues --- 0.17720 0.22681 0.23295 0.28619 0.30032 Eigenvalues --- 0.30436 0.32507 0.33736 0.33896 0.34258 Eigenvalues --- 0.34356 0.34441 0.34466 0.35324 0.36786 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.45908608D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.13934 -1.23965 -0.16752 0.26783 Iteration 1 RMS(Cart)= 0.00089608 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79510 0.00000 0.00010 -0.00008 0.00002 2.79511 R2 2.79580 0.00000 0.00004 -0.00005 -0.00001 2.79579 R3 2.79581 -0.00001 -0.00002 0.00004 0.00002 2.79583 R4 6.05468 -0.01941 -0.00000 0.00000 0.00000 6.05468 R5 2.06383 0.00001 0.00003 0.00001 0.00004 2.06387 R6 2.06126 -0.00000 -0.00004 0.00002 -0.00002 2.06124 R7 2.09034 -0.00000 -0.00004 0.00000 -0.00004 2.09030 R8 2.06138 0.00000 -0.00002 0.00001 -0.00000 2.06137 R9 2.09006 -0.00001 0.00002 0.00000 0.00002 2.09009 R10 2.06382 -0.00001 -0.00006 0.00002 -0.00004 2.06377 R11 2.06418 -0.00001 -0.00001 -0.00003 -0.00004 2.06414 R12 2.06100 -0.00000 -0.00002 0.00002 0.00000 2.06101 R13 2.08970 0.00000 0.00003 -0.00003 0.00000 2.08970 A1 2.08705 0.00001 0.00010 0.00002 0.00011 2.08716 A2 2.08585 -0.00001 -0.00009 -0.00003 -0.00012 2.08573 A3 1.64012 0.00001 0.00002 0.00038 0.00039 1.64051 A4 2.08334 -0.00000 -0.00006 0.00004 -0.00002 2.08333 A5 1.64769 -0.00001 -0.00040 -0.00011 -0.00051 1.64717 A6 1.64106 0.00001 0.00059 -0.00038 0.00021 1.64127 A7 1.94346 -0.00000 -0.00012 -0.00005 -0.00016 1.94330 A8 1.96981 -0.00000 -0.00002 0.00006 0.00004 1.96985 A9 1.86266 0.00000 0.00020 -0.00007 0.00013 1.86279 A10 1.92836 0.00000 -0.00016 0.00009 -0.00007 1.92829 A11 1.86535 -0.00000 -0.00008 -0.00007 -0.00015 1.86521 A12 1.88913 0.00001 0.00019 0.00003 0.00022 1.88936 A13 1.96840 0.00000 -0.00008 0.00004 -0.00004 1.96836 A14 1.86366 -0.00000 -0.00007 -0.00006 -0.00012 1.86354 A15 1.94551 0.00001 0.00020 -0.00002 0.00019 1.94570 A16 1.88827 -0.00000 -0.00020 0.00003 -0.00017 1.88811 A17 1.92809 -0.00001 -0.00002 0.00005 0.00002 1.92811 A18 1.86484 0.00000 0.00016 -0.00005 0.00011 1.86495 A19 1.94016 0.00001 0.00015 -0.00002 0.00013 1.94028 A20 1.96977 -0.00001 -0.00000 -0.00006 -0.00007 1.96970 A21 1.86660 -0.00001 -0.00008 0.00002 -0.00005 1.86655 A22 1.92691 0.00000 0.00004 -0.00004 0.00000 1.92692 A23 1.86342 0.00000 0.00001 0.00010 0.00011 1.86353 A24 1.89220 0.00000 -0.00013 0.00001 -0.00012 1.89208 D1 -2.62614 0.00000 0.00139 0.00005 0.00144 -2.62470 D2 -0.44560 0.00000 0.00107 0.00018 0.00125 -0.44435 D3 1.62738 0.00001 0.00142 0.00021 0.00163 1.62901 D4 0.76421 0.00000 0.00163 -0.00009 0.00155 0.76576 D5 2.94475 0.00000 0.00132 0.00004 0.00136 2.94611 D6 -1.26545 0.00001 0.00167 0.00007 0.00174 -1.26371 D7 -0.92704 -0.00001 0.00095 0.00014 0.00109 -0.92595 D8 1.25349 -0.00001 0.00063 0.00027 0.00090 1.25440 D9 -2.95671 -0.00000 0.00098 0.00030 0.00128 -2.95543 D10 2.94473 0.00000 -0.00143 0.00011 -0.00132 2.94341 D11 -1.26669 -0.00000 -0.00176 0.00013 -0.00163 -1.26832 D12 0.76403 0.00000 -0.00150 0.00003 -0.00147 0.76257 D13 -0.44526 -0.00000 -0.00168 0.00024 -0.00145 -0.44671 D14 1.62651 -0.00001 -0.00202 0.00026 -0.00176 1.62475 D15 -2.62596 0.00000 -0.00175 0.00016 -0.00159 -2.62755 D16 1.25000 -0.00000 -0.00123 -0.00027 -0.00150 1.24850 D17 -2.96141 -0.00001 -0.00157 -0.00024 -0.00181 -2.96322 D18 -0.93069 -0.00000 -0.00130 -0.00034 -0.00164 -0.93234 D19 -2.59045 -0.00000 -0.00039 0.00000 -0.00039 -2.59084 D20 -0.41446 -0.00000 -0.00022 -0.00012 -0.00034 -0.41480 D21 1.66483 -0.00001 -0.00043 -0.00012 -0.00056 1.66428 D22 0.79937 -0.00000 -0.00016 -0.00014 -0.00030 0.79907 D23 2.97536 -0.00000 0.00001 -0.00025 -0.00025 2.97511 D24 -1.22853 -0.00001 -0.00021 -0.00026 -0.00046 -1.22899 D25 -0.89974 0.00001 -0.00004 0.00021 0.00017 -0.89957 D26 1.27625 0.00001 0.00013 0.00009 0.00023 1.27647 D27 -2.92764 0.00000 -0.00008 0.00009 0.00001 -2.92763 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003299 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-3.203111D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194126 -0.345728 0.119960 2 6 0 -0.039071 -0.060762 1.563054 3 1 0 1.003843 0.138127 1.819131 4 1 0 -0.678209 0.754230 1.905181 5 1 0 -0.332220 -0.980819 2.102591 6 6 0 -1.462036 -0.001751 -0.560412 7 1 0 -1.391233 -0.072759 -1.646624 8 1 0 -2.217721 -0.731946 -0.215375 9 1 0 -1.819073 0.987077 -0.264726 10 6 0 0.770039 -1.243628 -0.553134 11 1 0 0.911467 -0.958461 -1.598021 12 1 0 1.730838 -1.294891 -0.039586 13 1 0 0.321311 -2.254309 -0.556115 14 17 0 1.310031 2.329912 -0.798778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479111 0.000000 3 H 2.134578 1.092154 0.000000 4 H 2.152036 1.090761 1.793400 0.000000 5 H 2.086441 1.106138 1.765631 1.780189 0.000000 6 C 1.479466 2.556838 3.429627 2.695374 3.053955 7 H 2.151371 3.482890 4.218094 3.715862 4.000337 8 H 2.087236 2.891335 3.908288 3.012569 2.998336 9 H 2.136541 2.758107 3.609990 2.462577 3.418704 10 C 1.479491 2.555794 2.755276 3.483126 2.887372 11 H 2.132894 3.420787 3.589981 4.211034 3.904073 12 H 2.152174 2.687770 2.457008 3.712751 2.990614 13 H 2.089362 3.071221 3.439678 4.013517 3.019536 14 Cl 3.204000 3.621278 3.427991 3.707731 4.698497 6 7 8 9 10 6 C 0.000000 7 H 1.090831 0.000000 8 H 1.106026 1.779349 0.000000 9 H 1.092102 1.793305 1.765332 0.000000 10 C 2.554304 2.690308 3.050018 3.429683 0.000000 11 H 2.761421 2.467643 3.428533 3.608136 1.092296 12 H 3.483951 3.717998 3.992359 4.226102 1.090639 13 H 2.873040 2.980130 2.979996 3.895219 1.105822 14 Cl 3.630128 3.713287 4.707481 3.446696 3.622447 11 12 13 14 11 H 0.000000 12 H 1.792561 0.000000 13 H 1.764391 1.781586 0.000000 14 Cl 3.407498 3.727285 4.695906 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4163043 1.6965676 1.6958045 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.7276935323 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.194126 -0.345728 0.119960 2 C 2 1.9255 1.100 -0.039071 -0.060762 1.563054 3 H 3 1.4430 1.100 1.003843 0.138127 1.819131 4 H 4 1.4430 1.100 -0.678209 0.754230 1.905181 5 H 5 1.4430 1.100 -0.332220 -0.980819 2.102591 6 C 6 1.9255 1.100 -1.462036 -0.001751 -0.560412 7 H 7 1.4430 1.100 -1.391233 -0.072759 -1.646624 8 H 8 1.4430 1.100 -2.217721 -0.731946 -0.215375 9 H 9 1.4430 1.100 -1.819073 0.987077 -0.264726 10 C 10 1.9255 1.100 0.770039 -1.243628 -0.553134 11 H 11 1.4430 1.100 0.911467 -0.958461 -1.598021 12 H 12 1.4430 1.100 1.730838 -1.294891 -0.039586 13 H 13 1.4430 1.100 0.321311 -2.254309 -0.556115 14 Cl 14 1.9735 1.100 1.310031 2.329912 -0.798778 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.02D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000172 0.000065 -0.000262 Rot= 1.000000 0.000084 -0.000052 -0.000007 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4406832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1182. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 718 499. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1182. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 707 235. Error on total polarization charges = 0.00606 SCF Done: E(RB3LYP) = -617.997299128 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009117615 0.016208413 -0.005560276 2 6 -0.000012199 0.000001003 -0.000000160 3 1 -0.000006250 -0.000001640 0.000005433 4 1 -0.000010533 -0.000004946 -0.000002608 5 1 -0.000002556 -0.000007436 -0.000003189 6 6 0.000001557 -0.000005264 0.000002221 7 1 0.000006177 -0.000000686 -0.000008008 8 1 0.000005276 -0.000005756 -0.000011379 9 1 -0.000002618 -0.000005020 -0.000007459 10 6 0.000002629 0.000009499 -0.000008185 11 1 0.000009870 0.000007454 0.000006855 12 1 0.000005151 0.000008312 0.000009951 13 1 0.000008772 0.000000183 0.000003377 14 17 -0.009122891 -0.016204116 0.005573427 ------------------------------------------------------------------- Cartesian Forces: Max 0.016208413 RMS 0.004235972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019412964 RMS 0.002426622 Search for a local minimum. Step number 6 out of a maximum of 74 on scan point 48 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.93D-08 DEPred=-3.20D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 6.44D-03 DXMaxT set to 2.38D-01 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00040 0.00096 0.00139 0.01705 0.01858 Eigenvalues --- 0.03569 0.04086 0.04754 0.04902 0.05411 Eigenvalues --- 0.05776 0.06002 0.14339 0.15369 0.15655 Eigenvalues --- 0.16039 0.16184 0.16291 0.16315 0.16814 Eigenvalues --- 0.17719 0.22480 0.23320 0.28560 0.30037 Eigenvalues --- 0.30675 0.32571 0.33742 0.33951 0.34241 Eigenvalues --- 0.34347 0.34405 0.34553 0.35166 0.36849 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.79318952D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.38548 -0.59966 0.16024 0.05394 0.00000 Iteration 1 RMS(Cart)= 0.00036479 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79511 -0.00000 0.00000 -0.00001 -0.00000 2.79511 R2 2.79579 -0.00000 -0.00000 0.00000 -0.00000 2.79579 R3 2.79583 -0.00001 0.00001 -0.00002 -0.00001 2.79583 R4 6.05468 -0.01941 0.00000 0.00000 0.00000 6.05468 R5 2.06387 0.00000 0.00001 0.00000 0.00001 2.06388 R6 2.06124 -0.00000 -0.00000 -0.00000 -0.00001 2.06123 R7 2.09030 0.00000 -0.00001 0.00001 0.00000 2.09030 R8 2.06137 0.00000 0.00000 0.00001 0.00001 2.06138 R9 2.09009 -0.00000 -0.00000 -0.00000 -0.00001 2.09008 R10 2.06377 -0.00000 -0.00001 0.00000 -0.00000 2.06377 R11 2.06414 -0.00000 -0.00003 0.00000 -0.00003 2.06411 R12 2.06101 0.00000 0.00001 0.00000 0.00001 2.06102 R13 2.08970 0.00000 0.00001 0.00001 0.00002 2.08972 A1 2.08716 0.00000 0.00001 0.00001 0.00002 2.08719 A2 2.08573 -0.00001 -0.00004 -0.00000 -0.00005 2.08568 A3 1.64051 0.00000 0.00023 0.00001 0.00024 1.64076 A4 2.08333 0.00000 0.00002 0.00000 0.00002 2.08334 A5 1.64717 -0.00001 -0.00008 -0.00007 -0.00016 1.64702 A6 1.64127 0.00000 -0.00008 0.00002 -0.00005 1.64122 A7 1.94330 -0.00000 -0.00001 -0.00000 -0.00001 1.94329 A8 1.96985 -0.00000 -0.00001 0.00001 0.00001 1.96986 A9 1.86279 -0.00000 0.00001 -0.00002 -0.00001 1.86277 A10 1.92829 0.00000 0.00000 0.00001 0.00001 1.92830 A11 1.86521 -0.00000 -0.00003 -0.00001 -0.00004 1.86517 A12 1.88936 0.00000 0.00004 0.00000 0.00004 1.88940 A13 1.96836 -0.00000 -0.00002 -0.00000 -0.00002 1.96833 A14 1.86354 0.00000 -0.00001 0.00002 0.00002 1.86356 A15 1.94570 0.00000 0.00004 -0.00001 0.00003 1.94573 A16 1.88811 -0.00000 -0.00003 0.00001 -0.00002 1.88808 A17 1.92811 -0.00000 -0.00001 -0.00002 -0.00003 1.92808 A18 1.86495 0.00000 0.00002 0.00001 0.00003 1.86498 A19 1.94028 0.00000 0.00011 -0.00001 0.00010 1.94038 A20 1.96970 -0.00000 -0.00006 0.00000 -0.00006 1.96964 A21 1.86655 -0.00000 -0.00006 -0.00001 -0.00007 1.86648 A22 1.92692 0.00000 0.00001 0.00002 0.00003 1.92695 A23 1.86353 0.00000 0.00010 -0.00000 0.00009 1.86362 A24 1.89208 0.00000 -0.00010 -0.00001 -0.00010 1.89198 D1 -2.62470 -0.00000 0.00005 0.00001 0.00006 -2.62464 D2 -0.44435 0.00000 0.00004 0.00004 0.00008 -0.44428 D3 1.62901 0.00000 0.00008 0.00004 0.00012 1.62913 D4 0.76576 -0.00000 0.00013 -0.00003 0.00010 0.76586 D5 2.94611 0.00000 0.00012 -0.00001 0.00011 2.94622 D6 -1.26371 0.00000 0.00016 -0.00001 0.00016 -1.26355 D7 -0.92595 -0.00000 0.00009 -0.00006 0.00003 -0.92592 D8 1.25440 -0.00000 0.00008 -0.00004 0.00004 1.25444 D9 -2.95543 -0.00000 0.00012 -0.00004 0.00009 -2.95534 D10 2.94341 0.00000 -0.00021 -0.00004 -0.00025 2.94316 D11 -1.26832 0.00000 -0.00026 -0.00002 -0.00028 -1.26860 D12 0.76257 0.00000 -0.00021 -0.00001 -0.00022 0.76235 D13 -0.44671 -0.00000 -0.00029 -0.00000 -0.00029 -0.44701 D14 1.62475 -0.00000 -0.00035 0.00002 -0.00033 1.62442 D15 -2.62755 0.00000 -0.00030 0.00004 -0.00026 -2.62782 D16 1.24850 -0.00000 -0.00043 -0.00002 -0.00044 1.24806 D17 -2.96322 -0.00000 -0.00048 0.00000 -0.00047 -2.96370 D18 -0.93234 -0.00000 -0.00044 0.00002 -0.00041 -0.93275 D19 -2.59084 -0.00000 -0.00079 -0.00001 -0.00080 -2.59164 D20 -0.41480 -0.00000 -0.00074 0.00002 -0.00072 -0.41552 D21 1.66428 -0.00000 -0.00093 0.00001 -0.00092 1.66335 D22 0.79907 -0.00000 -0.00071 -0.00005 -0.00076 0.79831 D23 2.97511 -0.00000 -0.00066 -0.00003 -0.00069 2.97443 D24 -1.22899 -0.00000 -0.00085 -0.00004 -0.00089 -1.22988 D25 -0.89957 0.00000 -0.00057 0.00002 -0.00056 -0.90012 D26 1.27647 0.00000 -0.00052 0.00004 -0.00048 1.27600 D27 -2.92763 0.00000 -0.00071 0.00003 -0.00068 -2.92831 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001501 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-3.619665D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4791 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4795 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4795 -DE/DX = 0.0 ! ! R4 R(1,14) 3.204 -DE/DX = -0.0194 ! ! R5 R(2,3) 1.0922 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1061 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.106 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0921 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0923 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0906 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1058 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5857 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.5037 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.9946 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.3657 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.3762 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.038 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3429 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.8641 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.7297 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.4829 -DE/DX = 0.0 ! ! A11 A(3,2,5) 106.8686 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2522 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.7784 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.7732 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.4802 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1805 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.4728 -DE/DX = 0.0 ! ! A18 A(8,6,9) 106.8539 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.1701 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.8555 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.9455 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.4041 -DE/DX = 0.0 ! ! A23 A(11,10,13) 106.7724 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.4084 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -150.3843 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -25.4596 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 93.3354 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 43.8749 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 168.7996 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -72.4054 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -53.0531 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 71.8716 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -169.3334 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 168.6449 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -72.6692 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 43.6918 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -25.5946 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 93.0913 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -150.5477 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 71.534 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -169.78 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -53.419 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -148.4443 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -23.7663 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 95.3561 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 45.7834 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 170.4614 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -70.4162 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -51.5414 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 73.1366 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -167.741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195070 -0.347354 0.120546 2 6 0 -0.040063 -0.062566 1.563679 3 1 0 1.002847 0.136304 1.819801 4 1 0 -0.679228 0.752362 1.905896 5 1 0 -0.333161 -0.982721 2.103078 6 6 0 -1.462921 -0.003248 -0.559869 7 1 0 -1.391959 -0.073906 -1.646097 8 1 0 -2.218597 -0.733618 -0.215197 9 1 0 -1.820075 0.985467 -0.263951 10 6 0 0.769087 -1.245264 -0.552538 11 1 0 0.910086 -0.960596 -1.597604 12 1 0 1.730061 -1.296046 -0.039260 13 1 0 0.320641 -2.256085 -0.554749 14 17 0 1.322192 2.351565 -0.806588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479109 0.000000 3 H 2.134572 1.092158 0.000000 4 H 2.152036 1.090758 1.793409 0.000000 5 H 2.086431 1.106138 1.765610 1.780212 0.000000 6 C 1.479466 2.556853 3.429623 2.695389 3.054016 7 H 2.151359 3.482874 4.218025 3.715826 4.000414 8 H 2.087244 2.891491 3.908412 3.012778 2.998553 9 H 2.136560 2.758088 3.609985 2.462541 3.418699 10 C 1.479487 2.555752 2.755243 3.483105 2.887243 11 H 2.132949 3.420957 3.590327 4.211253 3.903997 12 H 2.152135 2.687792 2.456944 3.712719 2.990764 13 H 2.089315 3.070727 3.439101 4.013136 3.018767 14 Cl 3.232000 3.647182 3.450694 3.731046 4.724809 6 7 8 9 10 6 C 0.000000 7 H 1.090834 0.000000 8 H 1.106023 1.779334 0.000000 9 H 1.092100 1.793288 1.765347 0.000000 10 C 2.554314 2.690366 3.049891 3.429752 0.000000 11 H 2.761262 2.467383 3.428006 3.608263 1.092282 12 H 3.483891 3.717871 3.992391 4.226021 1.090644 13 H 2.873394 2.980931 2.980089 3.895495 1.105834 14 Cl 3.655526 3.735546 4.733423 3.469081 3.647965 11 12 13 14 11 H 0.000000 12 H 1.792574 0.000000 13 H 1.764450 1.781536 0.000000 14 Cl 3.430153 3.749696 4.721967 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4163233 1.6739506 1.6732092 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.1412537934 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.195070 -0.347354 0.120546 2 C 2 1.9255 1.100 -0.040063 -0.062566 1.563679 3 H 3 1.4430 1.100 1.002847 0.136304 1.819801 4 H 4 1.4430 1.100 -0.679228 0.752362 1.905896 5 H 5 1.4430 1.100 -0.333161 -0.982721 2.103078 6 C 6 1.9255 1.100 -1.462921 -0.003248 -0.559869 7 H 7 1.4430 1.100 -1.391959 -0.073906 -1.646097 8 H 8 1.4430 1.100 -2.218597 -0.733618 -0.215197 9 H 9 1.4430 1.100 -1.820075 0.985467 -0.263951 10 C 10 1.9255 1.100 0.769087 -1.245264 -0.552538 11 H 11 1.4430 1.100 0.910086 -0.960596 -1.597604 12 H 12 1.4430 1.100 1.730061 -1.296046 -0.039260 13 H 13 1.4430 1.100 0.320641 -2.256085 -0.554749 14 Cl 14 1.9735 1.100 1.322192 2.351565 -0.806588 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.02D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006644 0.011878 -0.004203 Rot= 1.000000 0.000030 -0.000018 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4443267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1217. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1216 399. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1217. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1216 399. Error on total polarization charges = 0.00619 SCF Done: E(RB3LYP) = -617.996276228 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008600284 0.015271522 -0.005242646 2 6 0.000043905 0.000248964 -0.000236664 3 1 0.000043494 -0.000008554 0.000017643 4 1 -0.000029132 -0.000004997 0.000015745 5 1 0.000023621 -0.000018504 -0.000028373 6 6 0.000320923 0.000167081 -0.000062398 7 1 -0.000007898 -0.000020087 -0.000020519 8 1 0.000015970 0.000010257 0.000024458 9 1 -0.000029181 0.000040843 0.000012703 10 6 0.000083380 0.000334479 0.000067056 11 1 0.000015096 0.000020009 -0.000049970 12 1 0.000011715 -0.000011101 0.000016869 13 1 -0.000019191 0.000025680 -0.000024837 14 17 -0.009072987 -0.016055591 0.005510933 ------------------------------------------------------------------- Cartesian Forces: Max 0.016055591 RMS 0.004098589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019247582 RMS 0.002406682 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 49 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00040 0.00096 0.00139 0.01705 0.01858 Eigenvalues --- 0.03569 0.04086 0.04754 0.04902 0.05411 Eigenvalues --- 0.05776 0.06002 0.14339 0.15369 0.15655 Eigenvalues --- 0.16039 0.16184 0.16291 0.16315 0.16814 Eigenvalues --- 0.17719 0.22480 0.23320 0.28560 0.30037 Eigenvalues --- 0.30675 0.32571 0.33742 0.33951 0.34241 Eigenvalues --- 0.34347 0.34405 0.34553 0.35166 0.36849 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.65180595D-05 EMin= 4.01370937D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02250757 RMS(Int)= 0.00042100 Iteration 2 RMS(Cart)= 0.00043066 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000484 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79511 -0.00017 0.00000 -0.00119 -0.00119 2.79392 R2 2.79579 -0.00019 0.00000 -0.00078 -0.00078 2.79500 R3 2.79583 -0.00017 0.00000 -0.00069 -0.00069 2.79514 R4 6.10759 -0.01925 0.00000 0.00000 0.00000 6.10759 R5 2.06388 0.00005 0.00000 0.00046 0.00046 2.06434 R6 2.06123 0.00002 0.00000 -0.00014 -0.00014 2.06110 R7 2.09030 -0.00001 0.00000 -0.00001 -0.00001 2.09029 R8 2.06138 0.00002 0.00000 -0.00000 -0.00000 2.06138 R9 2.09008 -0.00001 0.00000 0.00002 0.00002 2.09010 R10 2.06377 0.00006 0.00000 0.00025 0.00025 2.06402 R11 2.06411 0.00005 0.00000 0.00081 0.00081 2.06492 R12 2.06102 0.00001 0.00000 -0.00018 -0.00018 2.06084 R13 2.08972 -0.00001 0.00000 -0.00058 -0.00058 2.08915 A1 2.08719 0.00002 0.00000 0.00150 0.00148 2.08867 A2 2.08568 -0.00001 0.00000 0.00107 0.00105 2.08674 A3 1.64076 -0.00002 0.00000 -0.00357 -0.00356 1.63720 A4 2.08334 0.00002 0.00000 -0.00021 -0.00023 2.08311 A5 1.64702 -0.00008 0.00000 -0.00497 -0.00497 1.64205 A6 1.64122 -0.00003 0.00000 -0.00096 -0.00096 1.64026 A7 1.94329 -0.00000 0.00000 -0.00268 -0.00268 1.94061 A8 1.96986 0.00003 0.00000 0.00175 0.00175 1.97161 A9 1.86277 -0.00005 0.00000 0.00048 0.00048 1.86325 A10 1.92830 0.00000 0.00000 0.00017 0.00017 1.92847 A11 1.86517 -0.00000 0.00000 -0.00192 -0.00192 1.86325 A12 1.88940 0.00001 0.00000 0.00215 0.00215 1.89155 A13 1.96833 0.00002 0.00000 0.00093 0.00093 1.96927 A14 1.86356 -0.00003 0.00000 0.00022 0.00022 1.86377 A15 1.94573 0.00000 0.00000 -0.00152 -0.00152 1.94421 A16 1.88808 0.00001 0.00000 0.00106 0.00106 1.88914 A17 1.92808 -0.00000 0.00000 0.00016 0.00016 1.92824 A18 1.86498 -0.00000 0.00000 -0.00086 -0.00086 1.86412 A19 1.94038 0.00000 0.00000 -0.00462 -0.00462 1.93576 A20 1.96964 0.00002 0.00000 0.00205 0.00204 1.97168 A21 1.86648 -0.00004 0.00000 0.00261 0.00260 1.86909 A22 1.92695 0.00000 0.00000 -0.00065 -0.00065 1.92630 A23 1.86362 -0.00000 0.00000 -0.00330 -0.00330 1.86032 A24 1.89198 0.00001 0.00000 0.00397 0.00395 1.89593 D1 -2.62464 0.00007 0.00000 0.02792 0.02793 -2.59671 D2 -0.44428 0.00010 0.00000 0.02739 0.02739 -0.41689 D3 1.62913 0.00010 0.00000 0.03135 0.03136 1.66049 D4 0.76586 -0.00008 0.00000 0.01728 0.01728 0.78314 D5 2.94622 -0.00005 0.00000 0.01674 0.01674 2.96296 D6 -1.26355 -0.00005 0.00000 0.02071 0.02070 -1.24285 D7 -0.92592 -0.00003 0.00000 0.02030 0.02030 -0.90562 D8 1.25444 -0.00001 0.00000 0.01977 0.01976 1.27420 D9 -2.95534 -0.00000 0.00000 0.02373 0.02373 -2.93161 D10 2.94316 -0.00006 0.00000 0.00885 0.00885 2.95201 D11 -1.26860 -0.00005 0.00000 0.01083 0.01082 -1.25777 D12 0.76235 -0.00007 0.00000 0.00911 0.00911 0.77146 D13 -0.44701 0.00009 0.00000 0.01966 0.01966 -0.42735 D14 1.62442 0.00009 0.00000 0.02164 0.02164 1.64606 D15 -2.62782 0.00007 0.00000 0.01993 0.01993 -2.60789 D16 1.24806 0.00001 0.00000 0.01565 0.01566 1.26372 D17 -2.96370 0.00002 0.00000 0.01763 0.01763 -2.94606 D18 -0.93275 -0.00000 0.00000 0.01592 0.01592 -0.91683 D19 -2.59164 0.00006 0.00000 0.05014 0.05014 -2.54150 D20 -0.41552 0.00008 0.00000 0.04723 0.04723 -0.36829 D21 1.66335 0.00008 0.00000 0.05502 0.05502 1.71837 D22 0.79831 -0.00009 0.00000 0.03927 0.03927 0.83758 D23 2.97443 -0.00007 0.00000 0.03637 0.03637 3.01079 D24 -1.22988 -0.00006 0.00000 0.04415 0.04416 -1.18573 D25 -0.90012 0.00002 0.00000 0.04560 0.04560 -0.85452 D26 1.27600 0.00004 0.00000 0.04270 0.04270 1.31869 D27 -2.92831 0.00004 0.00000 0.05048 0.05049 -2.87783 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.082465 0.001800 NO RMS Displacement 0.022506 0.001200 NO Predicted change in Energy=-8.476762D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197303 -0.352068 0.123406 2 6 0 -0.039099 -0.059614 1.564013 3 1 0 1.001877 0.162348 1.809852 4 1 0 -0.692454 0.742404 1.909682 5 1 0 -0.304978 -0.985091 2.108379 6 6 0 -1.462908 -0.006004 -0.559291 7 1 0 -1.395698 -0.092333 -1.644625 8 1 0 -2.225259 -0.723038 -0.201526 9 1 0 -1.808951 0.990447 -0.275890 10 6 0 0.768077 -1.248104 -0.549622 11 1 0 0.938667 -0.932785 -1.581848 12 1 0 1.715748 -1.330216 -0.016262 13 1 0 0.302356 -2.249563 -0.598387 14 17 0 1.313765 2.347910 -0.810733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478481 0.000000 3 H 2.132313 1.092400 0.000000 4 H 2.152633 1.090685 1.793653 0.000000 5 H 2.086248 1.106134 1.764541 1.781532 0.000000 6 C 1.479051 2.557054 3.422915 2.692498 3.068530 7 H 2.151638 3.483789 4.212676 3.718123 4.008956 8 H 2.087056 2.887308 3.904351 2.992359 3.015263 9 H 2.135226 2.760479 3.596779 2.466742 3.442299 10 C 1.479123 2.555679 2.758832 3.484746 2.878471 11 H 2.129683 3.408063 3.564679 4.202094 3.894504 12 H 2.153148 2.681639 2.464154 3.715435 2.952380 13 H 2.090725 3.096520 3.479405 4.028887 3.048660 14 Cl 3.232000 3.642229 3.426575 3.742088 4.717037 6 7 8 9 10 6 C 0.000000 7 H 1.090834 0.000000 8 H 1.106034 1.780026 0.000000 9 H 1.092234 1.793495 1.764900 0.000000 10 C 2.553468 2.686402 3.058908 3.424487 0.000000 11 H 2.769857 2.481846 3.458281 3.599132 1.092710 12 H 3.486011 3.723576 3.991807 4.228047 1.090549 13 H 2.855039 2.937965 2.979365 3.880629 1.105528 14 Cl 3.648842 3.740502 4.725097 3.446754 3.646543 11 12 13 14 11 H 0.000000 12 H 1.792446 0.000000 13 H 1.762382 1.783744 0.000000 14 Cl 3.390911 3.784361 4.712196 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4167515 1.6775564 1.6764471 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.2536597562 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.197303 -0.352068 0.123406 2 C 2 1.9255 1.100 -0.039099 -0.059614 1.564013 3 H 3 1.4430 1.100 1.001877 0.162348 1.809852 4 H 4 1.4430 1.100 -0.692454 0.742404 1.909682 5 H 5 1.4430 1.100 -0.304978 -0.985091 2.108379 6 C 6 1.9255 1.100 -1.462908 -0.006004 -0.559291 7 H 7 1.4430 1.100 -1.395698 -0.092333 -1.644625 8 H 8 1.4430 1.100 -2.225259 -0.723038 -0.201526 9 H 9 1.4430 1.100 -1.808951 0.990447 -0.275890 10 C 10 1.9255 1.100 0.768077 -1.248104 -0.549622 11 H 11 1.4430 1.100 0.938667 -0.932785 -1.581848 12 H 12 1.4430 1.100 1.715748 -1.330216 -0.016262 13 H 13 1.4430 1.100 0.302356 -2.249563 -0.598387 14 Cl 14 1.9735 1.100 1.313765 2.347910 -0.810733 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.93D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.004059 -0.003785 0.000624 Rot= 0.999999 0.000727 -0.000422 -0.000613 Ang= 0.12 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4406832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1211. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 1211 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1211. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 1205 1203. Error on total polarization charges = 0.00607 SCF Done: E(RB3LYP) = -617.996283822 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008842378 0.015819275 -0.005503898 2 6 -0.000051374 -0.000049948 0.000012570 3 1 0.000012171 -0.000000186 0.000015876 4 1 -0.000012859 0.000013474 -0.000016934 5 1 0.000031082 0.000034410 -0.000006566 6 6 -0.000002652 0.000008940 0.000037734 7 1 0.000013476 -0.000015743 -0.000022974 8 1 0.000013361 -0.000014496 -0.000010320 9 1 -0.000006422 -0.000009168 -0.000004859 10 6 -0.000078036 -0.000089991 -0.000039942 11 1 0.000044317 0.000050459 -0.000014181 12 1 0.000039350 0.000027416 0.000008354 13 1 0.000034942 0.000018053 0.000056779 14 17 -0.008879736 -0.015792497 0.005488360 ------------------------------------------------------------------- Cartesian Forces: Max 0.015819275 RMS 0.004132174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018930739 RMS 0.002366396 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 49 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.59D-06 DEPred=-8.48D-06 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 4.0043D-01 4.8738D-01 Trust test= 8.96D-01 RLast= 1.62D-01 DXMaxT set to 4.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00096 0.00139 0.01632 0.01833 Eigenvalues --- 0.03576 0.04079 0.04749 0.04916 0.05419 Eigenvalues --- 0.05781 0.06006 0.14333 0.15367 0.15657 Eigenvalues --- 0.16038 0.16185 0.16287 0.16323 0.16823 Eigenvalues --- 0.17729 0.22531 0.23379 0.28552 0.30023 Eigenvalues --- 0.30618 0.32525 0.33735 0.33955 0.34242 Eigenvalues --- 0.34344 0.34407 0.34553 0.35194 0.36797 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.91018209D-07 EMin= 5.11881842D-04 Quartic linear search produced a step of -0.12282. Iteration 1 RMS(Cart)= 0.00381741 RMS(Int)= 0.00001402 Iteration 2 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79392 0.00000 0.00015 -0.00001 0.00013 2.79406 R2 2.79500 -0.00002 0.00010 -0.00017 -0.00008 2.79493 R3 2.79514 0.00001 0.00008 -0.00001 0.00007 2.79521 R4 6.10759 -0.01893 -0.00000 0.00000 -0.00000 6.10759 R5 2.06434 0.00002 -0.00006 0.00007 0.00002 2.06435 R6 2.06110 0.00001 0.00002 0.00001 0.00002 2.06112 R7 2.09029 -0.00004 0.00000 -0.00011 -0.00011 2.09018 R8 2.06138 0.00002 0.00000 0.00002 0.00002 2.06140 R9 2.09010 -0.00001 -0.00000 0.00000 0.00000 2.09010 R10 2.06402 0.00000 -0.00003 0.00002 -0.00002 2.06401 R11 2.06492 0.00003 -0.00010 0.00006 -0.00003 2.06489 R12 2.06084 0.00003 0.00002 0.00008 0.00010 2.06094 R13 2.08915 -0.00002 0.00007 -0.00007 0.00001 2.08915 A1 2.08867 -0.00000 -0.00018 0.00005 -0.00013 2.08854 A2 2.08674 -0.00001 -0.00013 -0.00012 -0.00025 2.08649 A3 1.63720 -0.00001 0.00044 -0.00109 -0.00065 1.63655 A4 2.08311 0.00001 0.00003 0.00028 0.00031 2.08342 A5 1.64205 -0.00001 0.00061 -0.00058 0.00004 1.64208 A6 1.64026 0.00002 0.00012 0.00079 0.00091 1.64117 A7 1.94061 0.00001 0.00033 -0.00010 0.00023 1.94084 A8 1.97161 -0.00003 -0.00022 -0.00008 -0.00030 1.97131 A9 1.86325 0.00003 -0.00006 0.00025 0.00019 1.86345 A10 1.92847 0.00001 -0.00002 -0.00004 -0.00006 1.92841 A11 1.86325 -0.00002 0.00024 -0.00025 -0.00002 1.86323 A12 1.89155 0.00001 -0.00026 0.00023 -0.00003 1.89151 A13 1.96927 -0.00001 -0.00011 0.00000 -0.00011 1.96916 A14 1.86377 -0.00000 -0.00003 -0.00008 -0.00011 1.86366 A15 1.94421 0.00000 0.00019 0.00001 0.00020 1.94440 A16 1.88914 0.00000 -0.00013 -0.00005 -0.00018 1.88897 A17 1.92824 0.00001 -0.00002 0.00013 0.00011 1.92835 A18 1.86412 0.00000 0.00011 -0.00002 0.00008 1.86421 A19 1.93576 -0.00000 0.00057 0.00029 0.00085 1.93661 A20 1.97168 -0.00001 -0.00025 -0.00025 -0.00050 1.97119 A21 1.86909 -0.00001 -0.00032 -0.00009 -0.00041 1.86868 A22 1.92630 -0.00001 0.00008 -0.00016 -0.00008 1.92623 A23 1.86032 0.00004 0.00041 0.00057 0.00098 1.86130 A24 1.89593 -0.00000 -0.00049 -0.00033 -0.00081 1.89512 D1 -2.59671 0.00001 -0.00343 0.00121 -0.00222 -2.59893 D2 -0.41689 -0.00000 -0.00336 0.00102 -0.00235 -0.41924 D3 1.66049 0.00001 -0.00385 0.00142 -0.00243 1.65805 D4 0.78314 0.00000 -0.00212 0.00019 -0.00193 0.78121 D5 2.96296 -0.00000 -0.00206 -0.00000 -0.00206 2.96090 D6 -1.24285 0.00001 -0.00254 0.00040 -0.00214 -1.24499 D7 -0.90562 -0.00002 -0.00249 -0.00008 -0.00258 -0.90820 D8 1.27420 -0.00002 -0.00243 -0.00027 -0.00270 1.27150 D9 -2.93161 -0.00001 -0.00291 0.00013 -0.00279 -2.93440 D10 2.95201 -0.00001 -0.00109 -0.00033 -0.00142 2.95059 D11 -1.25777 -0.00001 -0.00133 -0.00044 -0.00177 -1.25955 D12 0.77146 -0.00001 -0.00112 -0.00052 -0.00164 0.76983 D13 -0.42735 -0.00001 -0.00241 0.00063 -0.00179 -0.42913 D14 1.64606 -0.00001 -0.00266 0.00052 -0.00214 1.64392 D15 -2.60789 -0.00001 -0.00245 0.00044 -0.00200 -2.60989 D16 1.26372 0.00002 -0.00192 0.00125 -0.00067 1.26305 D17 -2.94606 0.00001 -0.00217 0.00114 -0.00102 -2.94708 D18 -0.91683 0.00002 -0.00196 0.00107 -0.00089 -0.91771 D19 -2.54150 0.00002 -0.00616 -0.00220 -0.00836 -2.54986 D20 -0.36829 -0.00001 -0.00580 -0.00237 -0.00817 -0.37647 D21 1.71837 -0.00002 -0.00676 -0.00299 -0.00974 1.70863 D22 0.83758 0.00002 -0.00482 -0.00318 -0.00801 0.82957 D23 3.01079 -0.00001 -0.00447 -0.00336 -0.00782 3.00297 D24 -1.18573 -0.00002 -0.00542 -0.00397 -0.00939 -1.19512 D25 -0.85452 0.00001 -0.00560 -0.00301 -0.00862 -0.86313 D26 1.31869 -0.00001 -0.00524 -0.00319 -0.00843 1.31026 D27 -2.87783 -0.00003 -0.00620 -0.00380 -0.01000 -2.88783 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.015768 0.001800 NO RMS Displacement 0.003817 0.001200 NO Predicted change in Energy=-4.283712D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197282 -0.351954 0.122814 2 6 0 -0.039240 -0.060217 1.563656 3 1 0 1.002064 0.159215 1.810421 4 1 0 -0.690909 0.743414 1.908802 5 1 0 -0.307834 -0.984968 2.107803 6 6 0 -1.462724 -0.005195 -0.559745 7 1 0 -1.394948 -0.089643 -1.645205 8 1 0 -2.224764 -0.723430 -0.203731 9 1 0 -1.809538 0.990511 -0.274705 10 6 0 0.767985 -1.248262 -0.550099 11 1 0 0.933330 -0.938417 -1.584813 12 1 0 1.718184 -1.324283 -0.020236 13 1 0 0.305628 -2.251670 -0.590043 14 17 0 1.313889 2.349194 -0.807772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478552 0.000000 3 H 2.132544 1.092408 0.000000 4 H 2.152499 1.090698 1.793634 0.000000 5 H 2.086411 1.106075 1.764490 1.781474 0.000000 6 C 1.479011 2.556984 3.423434 2.692553 3.067497 7 H 2.151535 3.483619 4.212950 3.717610 4.008552 8 H 2.086938 2.887910 3.904906 2.994518 3.014334 9 H 2.135322 2.759992 3.597764 2.465784 3.440054 10 C 1.479162 2.555586 2.758231 3.484442 2.879437 11 H 2.130307 3.410276 3.568912 4.203814 3.895904 12 H 2.152881 2.682372 2.462702 3.714874 2.957776 13 H 2.090456 3.091896 3.472696 4.025897 3.042901 14 Cl 3.232000 3.641413 3.427561 3.738652 4.716693 6 7 8 9 10 6 C 0.000000 7 H 1.090847 0.000000 8 H 1.106034 1.779923 0.000000 9 H 1.092226 1.793569 1.764948 0.000000 10 C 2.553698 2.686994 3.058099 3.425138 0.000000 11 H 2.768166 2.478900 3.453573 3.600065 1.092692 12 H 3.485576 3.722426 3.992685 4.227038 1.090601 13 H 2.859133 2.946131 2.981214 3.883955 1.105531 14 Cl 3.648869 3.739922 4.725245 3.447604 3.647752 11 12 13 14 11 H 0.000000 12 H 1.792425 0.000000 13 H 1.763012 1.783267 0.000000 14 Cl 3.399559 3.778637 4.715076 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4167236 1.6773700 1.6763695 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.2478436106 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.197282 -0.351954 0.122814 2 C 2 1.9255 1.100 -0.039240 -0.060217 1.563656 3 H 3 1.4430 1.100 1.002064 0.159215 1.810421 4 H 4 1.4430 1.100 -0.690909 0.743414 1.908802 5 H 5 1.4430 1.100 -0.307834 -0.984968 2.107803 6 C 6 1.9255 1.100 -1.462724 -0.005195 -0.559745 7 H 7 1.4430 1.100 -1.394948 -0.089643 -1.645205 8 H 8 1.4430 1.100 -2.224764 -0.723430 -0.203731 9 H 9 1.4430 1.100 -1.809538 0.990511 -0.274705 10 C 10 1.9255 1.100 0.767985 -1.248262 -0.550099 11 H 11 1.4430 1.100 0.933330 -0.938417 -1.584813 12 H 12 1.4430 1.100 1.718184 -1.324283 -0.020236 13 H 13 1.4430 1.100 0.305628 -2.251670 -0.590043 14 Cl 14 1.9735 1.100 1.313889 2.349194 -0.807772 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.94D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.000017 0.000544 0.000587 Rot= 1.000000 -0.000353 0.000156 -0.000026 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4414107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 525. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1212 398. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 525. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 687 512. Error on total polarization charges = 0.00608 SCF Done: E(RB3LYP) = -617.996284168 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008889988 0.015848691 -0.005461562 2 6 -0.000012616 -0.000011031 0.000001781 3 1 -0.000009523 0.000008275 0.000002871 4 1 -0.000012209 -0.000002826 -0.000003661 5 1 -0.000000222 0.000004637 0.000003707 6 6 -0.000007051 -0.000015443 0.000009753 7 1 0.000006364 -0.000006272 -0.000011370 8 1 -0.000001852 -0.000013655 -0.000007693 9 1 -0.000005113 -0.000011889 -0.000007209 10 6 0.000008872 0.000012211 -0.000009176 11 1 0.000005872 0.000013977 0.000009494 12 1 0.000014047 0.000013067 0.000010266 13 1 0.000011282 -0.000002149 0.000002691 14 17 -0.008887839 -0.015837595 0.005460107 ------------------------------------------------------------------- Cartesian Forces: Max 0.015848691 RMS 0.004139474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018964046 RMS 0.002370510 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 49 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.47D-07 DEPred=-4.28D-07 R= 8.09D-01 Trust test= 8.09D-01 RLast= 2.77D-02 DXMaxT set to 4.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00061 0.00101 0.00139 0.01611 0.01874 Eigenvalues --- 0.03625 0.04081 0.04705 0.04891 0.05415 Eigenvalues --- 0.05773 0.05897 0.14248 0.15373 0.15648 Eigenvalues --- 0.16037 0.16204 0.16237 0.16296 0.16762 Eigenvalues --- 0.17684 0.22612 0.23366 0.28550 0.30014 Eigenvalues --- 0.30551 0.32542 0.33728 0.33946 0.34237 Eigenvalues --- 0.34347 0.34398 0.34564 0.35180 0.36733 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.79518008D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93065 0.06935 Iteration 1 RMS(Cart)= 0.00035154 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79406 0.00000 -0.00001 0.00002 0.00001 2.79407 R2 2.79493 0.00001 0.00001 0.00004 0.00005 2.79497 R3 2.79521 -0.00001 -0.00001 -0.00002 -0.00002 2.79519 R4 6.10759 -0.01896 0.00000 0.00000 0.00000 6.10759 R5 2.06435 -0.00000 -0.00000 -0.00001 -0.00001 2.06435 R6 2.06112 -0.00000 -0.00000 -0.00000 -0.00000 2.06112 R7 2.09018 -0.00000 0.00001 -0.00001 -0.00000 2.09018 R8 2.06140 0.00001 -0.00000 0.00002 0.00002 2.06142 R9 2.09010 0.00000 -0.00000 -0.00002 -0.00002 2.09009 R10 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06400 R11 2.06489 -0.00001 0.00000 -0.00001 -0.00001 2.06488 R12 2.06094 0.00001 -0.00001 0.00001 0.00001 2.06094 R13 2.08915 0.00001 -0.00000 0.00003 0.00003 2.08918 A1 2.08854 -0.00001 0.00001 -0.00003 -0.00002 2.08852 A2 2.08649 0.00001 0.00002 0.00008 0.00010 2.08659 A3 1.63655 0.00001 0.00004 0.00003 0.00008 1.63662 A4 2.08342 -0.00000 -0.00002 -0.00003 -0.00006 2.08337 A5 1.64208 -0.00001 -0.00000 -0.00009 -0.00009 1.64199 A6 1.64117 -0.00000 -0.00006 -0.00002 -0.00008 1.64109 A7 1.94084 -0.00000 -0.00002 0.00004 0.00002 1.94086 A8 1.97131 -0.00000 0.00002 -0.00007 -0.00005 1.97126 A9 1.86345 0.00001 -0.00001 0.00007 0.00006 1.86351 A10 1.92841 0.00000 0.00000 -0.00002 -0.00002 1.92840 A11 1.86323 -0.00000 0.00000 0.00002 0.00002 1.86325 A12 1.89151 -0.00000 0.00000 -0.00003 -0.00003 1.89148 A13 1.96916 -0.00000 0.00001 -0.00006 -0.00005 1.96910 A14 1.86366 0.00001 0.00001 0.00013 0.00013 1.86380 A15 1.94440 -0.00000 -0.00001 -0.00002 -0.00003 1.94437 A16 1.88897 -0.00000 0.00001 -0.00000 0.00001 1.88898 A17 1.92835 -0.00000 -0.00001 -0.00008 -0.00009 1.92827 A18 1.86421 -0.00000 -0.00001 0.00005 0.00004 1.86425 A19 1.93661 -0.00001 -0.00006 -0.00007 -0.00013 1.93648 A20 1.97119 0.00000 0.00003 0.00004 0.00007 1.97126 A21 1.86868 -0.00000 0.00003 -0.00002 0.00001 1.86869 A22 1.92623 0.00000 0.00001 0.00000 0.00001 1.92624 A23 1.86130 0.00001 -0.00007 0.00004 -0.00003 1.86127 A24 1.89512 0.00000 0.00006 0.00001 0.00006 1.89518 D1 -2.59893 0.00000 0.00015 -0.00044 -0.00029 -2.59922 D2 -0.41924 -0.00000 0.00016 -0.00049 -0.00033 -0.41957 D3 1.65805 0.00000 0.00017 -0.00053 -0.00036 1.65770 D4 0.78121 0.00000 0.00013 -0.00052 -0.00039 0.78082 D5 2.96090 -0.00000 0.00014 -0.00057 -0.00043 2.96048 D6 -1.24499 -0.00000 0.00015 -0.00060 -0.00046 -1.24545 D7 -0.90820 -0.00000 0.00018 -0.00053 -0.00035 -0.90855 D8 1.27150 -0.00000 0.00019 -0.00058 -0.00040 1.27110 D9 -2.93440 -0.00000 0.00019 -0.00061 -0.00042 -2.93482 D10 2.95059 -0.00000 0.00010 -0.00024 -0.00014 2.95044 D11 -1.25955 0.00000 0.00012 -0.00020 -0.00007 -1.25962 D12 0.76983 0.00000 0.00011 -0.00007 0.00004 0.76987 D13 -0.42913 -0.00000 0.00012 -0.00015 -0.00002 -0.42916 D14 1.64392 0.00000 0.00015 -0.00010 0.00005 1.64397 D15 -2.60989 0.00000 0.00014 0.00002 0.00016 -2.60974 D16 1.26305 -0.00000 0.00005 -0.00022 -0.00018 1.26287 D17 -2.94708 -0.00000 0.00007 -0.00018 -0.00011 -2.94719 D18 -0.91771 0.00000 0.00006 -0.00006 0.00001 -0.91771 D19 -2.54986 -0.00000 0.00058 0.00018 0.00076 -2.54910 D20 -0.37647 -0.00000 0.00057 0.00016 0.00073 -0.37573 D21 1.70863 -0.00000 0.00068 0.00018 0.00086 1.70949 D22 0.82957 -0.00000 0.00056 0.00011 0.00066 0.83024 D23 3.00297 -0.00000 0.00054 0.00009 0.00063 3.00360 D24 -1.19512 -0.00000 0.00065 0.00011 0.00076 -1.19436 D25 -0.86313 0.00001 0.00060 0.00022 0.00082 -0.86231 D26 1.31026 0.00000 0.00058 0.00020 0.00079 1.31105 D27 -2.88783 0.00001 0.00069 0.00022 0.00092 -2.88691 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001419 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-9.942778D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4786 -DE/DX = 0.0 ! ! R2 R(1,6) 1.479 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4792 -DE/DX = 0.0 ! ! R4 R(1,14) 3.232 -DE/DX = -0.019 ! ! R5 R(2,3) 1.0924 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1061 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.106 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0922 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0927 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0906 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6646 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.5468 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.7672 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.3712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.0844 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.0323 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2018 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.9477 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.7677 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.49 -DE/DX = 0.0 ! ! A11 A(3,2,5) 106.7554 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.3758 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.8244 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.78 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.406 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.2298 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.4865 -DE/DX = 0.0 ! ! A18 A(8,6,9) 106.8111 -DE/DX = 0.0 ! ! A19 A(1,10,11) 110.9597 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.9408 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.0674 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3646 -DE/DX = 0.0 ! ! A23 A(11,10,13) 106.6448 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.5824 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -148.9077 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -24.0204 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 94.9995 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 44.76 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 169.6473 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -71.3328 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -52.0358 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 72.8515 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -168.1286 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 169.0562 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -72.1666 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 44.1077 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -24.5875 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 94.1897 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -149.5359 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 72.3673 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -168.8555 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -52.5811 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -146.0964 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -21.5699 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 97.8973 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 47.531 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 172.0575 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -68.4753 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -49.454 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 75.0725 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -165.4603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198178 -0.353701 0.123483 2 6 0 -0.040133 -0.061851 1.564308 3 1 0 1.001204 0.157346 1.811124 4 1 0 -0.691603 0.742012 1.909281 5 1 0 -0.309045 -0.986425 2.108597 6 6 0 -1.463670 -0.007013 -0.559074 7 1 0 -1.395823 -0.091413 -1.644545 8 1 0 -2.225760 -0.725220 -0.203138 9 1 0 -1.810453 0.988720 -0.274102 10 6 0 0.767102 -1.249908 -0.549520 11 1 0 0.932803 -0.939490 -1.584000 12 1 0 1.717134 -1.326446 -0.019426 13 1 0 0.304477 -2.253177 -0.590220 14 17 0 1.325782 2.370859 -0.815621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478556 0.000000 3 H 2.132561 1.092405 0.000000 4 H 2.152470 1.090696 1.793618 0.000000 5 H 2.086458 1.106074 1.764498 1.781452 0.000000 6 C 1.479036 2.556993 3.423515 2.692564 3.067389 7 H 2.151528 3.483605 4.212988 3.717553 4.008517 8 H 2.087055 2.888059 3.905057 2.994782 3.014323 9 H 2.135322 2.759979 3.597883 2.465735 3.439866 10 C 1.479150 2.555655 2.758226 3.484432 2.879775 11 H 2.130203 3.410087 3.568557 4.203470 3.896109 12 H 2.152923 2.682424 2.462744 3.714895 2.957955 13 H 2.090465 3.092354 3.473112 4.026269 3.043795 14 Cl 3.260000 3.667133 3.450330 3.761393 4.742896 6 7 8 9 10 6 C 0.000000 7 H 1.090859 0.000000 8 H 1.106026 1.779932 0.000000 9 H 1.092224 1.793522 1.764967 0.000000 10 C 2.553668 2.686900 3.058186 3.425069 0.000000 11 H 2.768224 2.478991 3.453869 3.599900 1.092687 12 H 3.485633 3.722475 3.992698 4.227142 1.090605 13 H 2.858770 2.945479 2.981038 3.883653 1.105544 14 Cl 3.674389 3.762584 4.751241 3.469801 3.673266 11 12 13 14 11 H 0.000000 12 H 1.792430 0.000000 13 H 1.762999 1.783322 0.000000 14 Cl 3.421001 3.802256 4.740842 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4166651 1.6551529 1.6541609 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 207.6685862542 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.198178 -0.353701 0.123483 2 C 2 1.9255 1.100 -0.040133 -0.061851 1.564308 3 H 3 1.4430 1.100 1.001204 0.157346 1.811124 4 H 4 1.4430 1.100 -0.691603 0.742012 1.909281 5 H 5 1.4430 1.100 -0.309045 -0.986425 2.108597 6 C 6 1.9255 1.100 -1.463670 -0.007013 -0.559074 7 H 7 1.4430 1.100 -1.395823 -0.091413 -1.644545 8 H 8 1.4430 1.100 -2.225760 -0.725220 -0.203138 9 H 9 1.4430 1.100 -1.810453 0.988720 -0.274102 10 C 10 1.9255 1.100 0.767102 -1.249908 -0.549520 11 H 11 1.4430 1.100 0.932803 -0.939490 -1.584000 12 H 12 1.4430 1.100 1.717134 -1.326446 -0.019426 13 H 13 1.4430 1.100 0.304477 -2.253177 -0.590220 14 Cl 14 1.9735 1.100 1.325782 2.370859 -0.815621 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.94D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006579 0.011805 -0.004153 Rot= 1.000000 0.000039 -0.000031 -0.000026 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4435968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 522. Iteration 1 A*A^-1 deviation from orthogonality is 1.40D-15 for 833 359. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 502. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 689 513. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -617.995285572 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008374831 0.014946994 -0.005140814 2 6 0.000020758 0.000215097 -0.000214461 3 1 0.000047213 0.000000724 0.000013968 4 1 -0.000030481 -0.000003704 0.000013344 5 1 0.000032072 -0.000011996 -0.000025298 6 6 0.000317079 0.000154447 -0.000063103 7 1 -0.000009410 -0.000027190 -0.000020007 8 1 0.000014040 0.000002446 0.000028985 9 1 -0.000033124 0.000038944 0.000014800 10 6 0.000072431 0.000303597 0.000081894 11 1 0.000015463 0.000029838 -0.000052498 12 1 0.000015227 -0.000000984 0.000016502 13 1 -0.000009906 0.000030306 -0.000027409 14 17 -0.008826196 -0.015678518 0.005374097 ------------------------------------------------------------------- Cartesian Forces: Max 0.015678518 RMS 0.004002734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018777504 RMS 0.002347909 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 50 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00061 0.00101 0.00139 0.01611 0.01874 Eigenvalues --- 0.03625 0.04081 0.04705 0.04891 0.05415 Eigenvalues --- 0.05773 0.05897 0.14248 0.15373 0.15648 Eigenvalues --- 0.16037 0.16204 0.16237 0.16297 0.16762 Eigenvalues --- 0.17684 0.22612 0.23367 0.28550 0.30014 Eigenvalues --- 0.30551 0.32542 0.33728 0.33946 0.34237 Eigenvalues --- 0.34347 0.34398 0.34564 0.35180 0.36733 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27810427D-05 EMin= 6.11466513D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01524617 RMS(Int)= 0.00017687 Iteration 2 RMS(Cart)= 0.00018132 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000310 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79407 -0.00016 0.00000 -0.00086 -0.00086 2.79321 R2 2.79497 -0.00019 0.00000 -0.00091 -0.00091 2.79407 R3 2.79519 -0.00017 0.00000 -0.00045 -0.00045 2.79474 R4 6.16051 -0.01878 0.00000 0.00000 0.00000 6.16051 R5 2.06435 0.00005 0.00000 0.00049 0.00049 2.06484 R6 2.06112 0.00002 0.00000 -0.00009 -0.00009 2.06102 R7 2.09018 -0.00001 0.00000 -0.00019 -0.00019 2.08999 R8 2.06142 0.00002 0.00000 -0.00004 -0.00004 2.06138 R9 2.09009 -0.00001 0.00000 0.00007 0.00007 2.09016 R10 2.06400 0.00006 0.00000 0.00023 0.00023 2.06423 R11 2.06488 0.00006 0.00000 0.00068 0.00068 2.06556 R12 2.06094 0.00001 0.00000 -0.00006 -0.00006 2.06088 R13 2.08918 -0.00001 0.00000 -0.00057 -0.00057 2.08861 A1 2.08852 0.00001 0.00000 0.00122 0.00120 2.08972 A2 2.08659 -0.00001 0.00000 0.00043 0.00041 2.08700 A3 1.63662 0.00001 0.00000 -0.00285 -0.00284 1.63378 A4 2.08337 0.00003 0.00000 0.00029 0.00028 2.08364 A5 1.64199 -0.00009 0.00000 -0.00488 -0.00488 1.63711 A6 1.64109 -0.00004 0.00000 -0.00041 -0.00041 1.64068 A7 1.94086 -0.00000 0.00000 -0.00224 -0.00224 1.93862 A8 1.97126 0.00003 0.00000 0.00131 0.00131 1.97257 A9 1.86351 -0.00004 0.00000 0.00073 0.00072 1.86423 A10 1.92840 0.00001 0.00000 0.00005 0.00005 1.92845 A11 1.86325 -0.00000 0.00000 -0.00189 -0.00189 1.86136 A12 1.89148 0.00001 0.00000 0.00201 0.00201 1.89349 A13 1.96910 0.00002 0.00000 0.00080 0.00080 1.96990 A14 1.86380 -0.00003 0.00000 -0.00020 -0.00020 1.86360 A15 1.94437 -0.00000 0.00000 -0.00105 -0.00105 1.94332 A16 1.88898 0.00001 0.00000 0.00072 0.00072 1.88970 A17 1.92827 -0.00000 0.00000 0.00046 0.00046 1.92873 A18 1.86425 -0.00000 0.00000 -0.00079 -0.00079 1.86346 A19 1.93648 -0.00001 0.00000 -0.00288 -0.00288 1.93361 A20 1.97126 0.00002 0.00000 0.00107 0.00107 1.97233 A21 1.86869 -0.00003 0.00000 0.00182 0.00182 1.87051 A22 1.92624 0.00000 0.00000 -0.00074 -0.00074 1.92549 A23 1.86127 -0.00000 0.00000 -0.00157 -0.00157 1.85971 A24 1.89518 0.00002 0.00000 0.00235 0.00235 1.89753 D1 -2.59922 0.00007 0.00000 0.02405 0.02405 -2.57517 D2 -0.41957 0.00009 0.00000 0.02335 0.02335 -0.39621 D3 1.65770 0.00010 0.00000 0.02706 0.02706 1.68476 D4 0.78082 -0.00007 0.00000 0.01483 0.01483 0.79565 D5 2.96048 -0.00005 0.00000 0.01414 0.01413 2.97461 D6 -1.24545 -0.00004 0.00000 0.01784 0.01784 -1.22760 D7 -0.90855 -0.00003 0.00000 0.01690 0.01690 -0.89165 D8 1.27110 -0.00001 0.00000 0.01620 0.01620 1.28731 D9 -2.93482 -0.00000 0.00000 0.01991 0.01991 -2.91491 D10 2.95044 -0.00005 0.00000 0.00579 0.00579 2.95623 D11 -1.25962 -0.00004 0.00000 0.00700 0.00700 -1.25262 D12 0.76987 -0.00006 0.00000 0.00538 0.00538 0.77525 D13 -0.42916 0.00009 0.00000 0.01501 0.01501 -0.41415 D14 1.64397 0.00010 0.00000 0.01622 0.01622 1.66019 D15 -2.60974 0.00007 0.00000 0.01460 0.01460 -2.59513 D16 1.26287 -0.00000 0.00000 0.01176 0.01176 1.27463 D17 -2.94719 0.00000 0.00000 0.01297 0.01297 -2.93422 D18 -0.91771 -0.00002 0.00000 0.01135 0.01136 -0.90635 D19 -2.54910 0.00005 0.00000 0.03214 0.03214 -2.51696 D20 -0.37573 0.00007 0.00000 0.02974 0.02973 -0.34600 D21 1.70949 0.00008 0.00000 0.03448 0.03449 1.74398 D22 0.83024 -0.00008 0.00000 0.02283 0.02283 0.85306 D23 3.00360 -0.00007 0.00000 0.02042 0.02042 3.02402 D24 -1.19436 -0.00006 0.00000 0.02517 0.02517 -1.16919 D25 -0.86231 0.00004 0.00000 0.02867 0.02867 -0.83365 D26 1.31105 0.00005 0.00000 0.02626 0.02626 1.33731 D27 -2.88691 0.00006 0.00000 0.03101 0.03101 -2.85590 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.050373 0.001800 NO RMS Displacement 0.015247 0.001200 NO Predicted change in Energy=-6.469058D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200350 -0.357665 0.125398 2 6 0 -0.039924 -0.060555 1.564416 3 1 0 0.999486 0.177415 1.802980 4 1 0 -0.702778 0.732449 1.912666 5 1 0 -0.286111 -0.989272 2.112193 6 6 0 -1.463240 -0.007709 -0.559268 7 1 0 -1.397847 -0.102929 -1.643971 8 1 0 -2.230857 -0.715669 -0.194660 9 1 0 -1.801206 0.993539 -0.282683 10 6 0 0.765955 -1.252565 -0.547350 11 1 0 0.950558 -0.923196 -1.573113 12 1 0 1.707286 -1.348194 -0.005041 13 1 0 0.293766 -2.249444 -0.616877 14 17 0 1.319103 2.368088 -0.817543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478101 0.000000 3 H 2.130774 1.092664 0.000000 4 H 2.152930 1.090647 1.793822 0.000000 5 H 2.086537 1.105976 1.763386 1.782624 0.000000 6 C 1.478556 2.557079 3.417529 2.690091 3.079903 7 H 2.151641 3.484178 4.208001 3.718957 4.016259 8 H 2.086520 2.885085 3.901703 2.978740 3.029599 9 H 2.134249 2.761341 3.586073 2.468657 3.458682 10 C 1.478913 2.555364 2.761057 3.485561 2.872166 11 H 2.128228 3.401366 3.551302 4.198254 3.887827 12 H 2.153425 2.678423 2.469292 3.716865 2.930040 13 H 2.091400 3.108154 3.499056 4.035266 3.061391 14 Cl 3.260000 3.663193 3.430502 3.770591 4.736236 6 7 8 9 10 6 C 0.000000 7 H 1.090837 0.000000 8 H 1.106066 1.780410 0.000000 9 H 1.092345 1.793891 1.764579 0.000000 10 C 2.553257 2.684452 3.064887 3.421308 0.000000 11 H 2.773521 2.488546 3.473414 3.593228 1.093047 12 H 3.486590 3.725404 3.993122 4.227330 1.090573 13 H 2.848819 2.919591 2.984034 3.875246 1.105244 14 Cl 3.667771 3.764401 4.743390 3.451345 3.672615 11 12 13 14 11 H 0.000000 12 H 1.792237 0.000000 13 H 1.762015 1.784554 0.000000 14 Cl 3.396948 3.823820 4.734256 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4170795 1.6581007 1.6569416 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 207.7625842370 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.200350 -0.357665 0.125398 2 C 2 1.9255 1.100 -0.039924 -0.060555 1.564416 3 H 3 1.4430 1.100 0.999486 0.177415 1.802980 4 H 4 1.4430 1.100 -0.702778 0.732449 1.912666 5 H 5 1.4430 1.100 -0.286111 -0.989272 2.112193 6 C 6 1.9255 1.100 -1.463240 -0.007709 -0.559268 7 H 7 1.4430 1.100 -1.397847 -0.102929 -1.643971 8 H 8 1.4430 1.100 -2.230857 -0.715669 -0.194660 9 H 9 1.4430 1.100 -1.801206 0.993539 -0.282683 10 C 10 1.9255 1.100 0.765955 -1.252565 -0.547350 11 H 11 1.4430 1.100 0.950558 -0.923196 -1.573113 12 H 12 1.4430 1.100 1.707286 -1.348194 -0.005041 13 H 13 1.4430 1.100 0.293766 -2.249444 -0.616877 14 Cl 14 1.9735 1.100 1.319103 2.368088 -0.817543 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.87D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.003532 -0.003024 0.000628 Rot= 1.000000 0.000397 -0.000238 -0.000437 Ang= 0.07 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4399563. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 868 156. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1193 1166. Error on total polarization charges = 0.00614 SCF Done: E(RB3LYP) = -617.995292181 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008686379 0.015458144 -0.005370701 2 6 -0.000032116 -0.000014325 -0.000004393 3 1 -0.000000039 0.000014110 -0.000000777 4 1 -0.000007283 -0.000000440 -0.000006070 5 1 0.000016331 0.000010793 0.000020549 6 6 -0.000009030 -0.000033997 0.000033770 7 1 0.000006097 -0.000004283 -0.000024357 8 1 -0.000016641 -0.000003874 -0.000001254 9 1 -0.000004469 -0.000008461 -0.000013036 10 6 0.000008156 0.000066508 -0.000041096 11 1 -0.000002790 0.000024993 0.000019967 12 1 0.000017401 0.000013490 0.000016178 13 1 0.000009141 -0.000031804 0.000027947 14 17 -0.008671136 -0.015490853 0.005343274 ------------------------------------------------------------------- Cartesian Forces: Max 0.015490853 RMS 0.004044318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018539266 RMS 0.002317451 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 50 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.61D-06 DEPred=-6.47D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 6.7343D-01 3.2883D-01 Trust test= 1.02D+00 RLast= 1.10D-01 DXMaxT set to 4.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00103 0.00139 0.01597 0.01758 Eigenvalues --- 0.03631 0.04088 0.04710 0.04898 0.05415 Eigenvalues --- 0.05773 0.05896 0.14246 0.15377 0.15649 Eigenvalues --- 0.16037 0.16206 0.16241 0.16297 0.16792 Eigenvalues --- 0.17717 0.22679 0.23412 0.28590 0.30011 Eigenvalues --- 0.30476 0.32558 0.33726 0.33954 0.34251 Eigenvalues --- 0.34344 0.34398 0.34559 0.35157 0.36752 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.16452534D-07 EMin= 6.22920905D-04 Quartic linear search produced a step of 0.03065. Iteration 1 RMS(Cart)= 0.00168049 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79321 0.00001 -0.00003 0.00015 0.00012 2.79333 R2 2.79407 0.00002 -0.00003 0.00010 0.00007 2.79414 R3 2.79474 -0.00004 -0.00001 -0.00012 -0.00013 2.79461 R4 6.16051 -0.01854 0.00000 0.00000 -0.00000 6.16051 R5 2.06484 0.00000 0.00002 0.00003 0.00004 2.06488 R6 2.06102 -0.00000 -0.00000 -0.00001 -0.00001 2.06101 R7 2.08999 0.00000 -0.00001 -0.00005 -0.00005 2.08994 R8 2.06138 0.00002 -0.00000 0.00002 0.00002 2.06140 R9 2.09016 0.00000 0.00000 -0.00002 -0.00002 2.09014 R10 2.06423 0.00000 0.00001 0.00005 0.00005 2.06429 R11 2.06556 -0.00001 0.00002 -0.00013 -0.00011 2.06545 R12 2.06088 0.00001 -0.00000 0.00002 0.00002 2.06090 R13 2.08861 0.00003 -0.00002 0.00018 0.00017 2.08878 A1 2.08972 -0.00002 0.00004 -0.00016 -0.00012 2.08960 A2 2.08700 0.00001 0.00001 0.00003 0.00004 2.08704 A3 1.63378 0.00002 -0.00009 0.00086 0.00077 1.63456 A4 2.08364 0.00001 0.00001 0.00023 0.00023 2.08388 A5 1.63711 -0.00002 -0.00015 -0.00041 -0.00056 1.63655 A6 1.64068 -0.00001 -0.00001 -0.00088 -0.00089 1.63979 A7 1.93862 -0.00001 -0.00007 -0.00014 -0.00021 1.93840 A8 1.97257 -0.00001 0.00004 -0.00006 -0.00002 1.97255 A9 1.86423 0.00003 0.00002 0.00046 0.00048 1.86471 A10 1.92845 0.00000 0.00000 -0.00018 -0.00018 1.92827 A11 1.86136 -0.00001 -0.00006 -0.00010 -0.00016 1.86121 A12 1.89349 -0.00001 0.00006 0.00005 0.00011 1.89360 A13 1.96990 -0.00001 0.00002 0.00002 0.00005 1.96995 A14 1.86360 0.00004 -0.00001 0.00055 0.00054 1.86414 A15 1.94332 -0.00001 -0.00003 -0.00038 -0.00041 1.94291 A16 1.88970 -0.00000 0.00002 0.00033 0.00035 1.89004 A17 1.92873 -0.00000 0.00001 -0.00027 -0.00026 1.92847 A18 1.86346 -0.00001 -0.00002 -0.00021 -0.00023 1.86322 A19 1.93361 -0.00003 -0.00009 0.00012 0.00004 1.93364 A20 1.97233 -0.00000 0.00003 -0.00001 0.00002 1.97235 A21 1.87051 -0.00000 0.00006 -0.00027 -0.00021 1.87030 A22 1.92549 0.00001 -0.00002 0.00016 0.00014 1.92563 A23 1.85971 0.00002 -0.00005 0.00039 0.00034 1.86005 A24 1.89753 -0.00000 0.00007 -0.00040 -0.00033 1.89720 D1 -2.57517 0.00001 0.00074 0.00214 0.00288 -2.57229 D2 -0.39621 0.00000 0.00072 0.00174 0.00246 -0.39375 D3 1.68476 0.00001 0.00083 0.00207 0.00290 1.68766 D4 0.79565 -0.00000 0.00045 0.00163 0.00208 0.79774 D5 2.97461 -0.00001 0.00043 0.00123 0.00167 2.97628 D6 -1.22760 -0.00000 0.00055 0.00156 0.00210 -1.22550 D7 -0.89165 -0.00000 0.00052 0.00214 0.00266 -0.88899 D8 1.28731 -0.00001 0.00050 0.00175 0.00224 1.28955 D9 -2.91491 -0.00000 0.00061 0.00207 0.00268 -2.91222 D10 2.95623 -0.00001 0.00018 0.00147 0.00164 2.95787 D11 -1.25262 0.00001 0.00021 0.00224 0.00245 -1.25017 D12 0.77525 0.00001 0.00016 0.00211 0.00227 0.77752 D13 -0.41415 0.00000 0.00046 0.00195 0.00241 -0.41174 D14 1.66019 0.00002 0.00050 0.00272 0.00322 1.66341 D15 -2.59513 0.00002 0.00045 0.00259 0.00304 -2.59209 D16 1.27463 -0.00002 0.00036 0.00073 0.00109 1.27572 D17 -2.93422 -0.00000 0.00040 0.00150 0.00190 -2.93232 D18 -0.90635 0.00000 0.00035 0.00137 0.00172 -0.90463 D19 -2.51696 0.00000 0.00099 -0.00280 -0.00181 -2.51877 D20 -0.34600 -0.00000 0.00091 -0.00250 -0.00158 -0.34758 D21 1.74398 -0.00001 0.00106 -0.00318 -0.00212 1.74185 D22 0.85306 -0.00001 0.00070 -0.00326 -0.00256 0.85050 D23 3.02402 -0.00001 0.00063 -0.00295 -0.00233 3.02169 D24 -1.16919 -0.00002 0.00077 -0.00364 -0.00287 -1.17206 D25 -0.83365 0.00002 0.00088 -0.00231 -0.00143 -0.83507 D26 1.33731 0.00001 0.00080 -0.00200 -0.00120 1.33611 D27 -2.85590 0.00000 0.00095 -0.00269 -0.00174 -2.85763 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004791 0.001800 NO RMS Displacement 0.001681 0.001200 NO Predicted change in Energy=-1.641463D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200534 -0.358048 0.125473 2 6 0 -0.040526 -0.061457 1.564712 3 1 0 0.998439 0.178826 1.803004 4 1 0 -0.704920 0.730019 1.913484 5 1 0 -0.284256 -0.990846 2.112393 6 6 0 -1.463120 -0.007281 -0.559422 7 1 0 -1.398022 -0.103685 -1.644049 8 1 0 -2.232135 -0.713133 -0.193712 9 1 0 -1.799176 0.994974 -0.284045 10 6 0 0.766170 -1.252268 -0.547452 11 1 0 0.949466 -0.923496 -1.573582 12 1 0 1.708040 -1.346573 -0.005824 13 1 0 0.294997 -2.249833 -0.615411 14 17 0 1.319417 2.367096 -0.818424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478167 0.000000 3 H 2.130699 1.092688 0.000000 4 H 2.152970 1.090640 1.793726 0.000000 5 H 2.086934 1.105949 1.763281 1.782666 0.000000 6 C 1.478595 2.557079 3.416865 2.689562 3.081512 7 H 2.151717 3.484355 4.207732 3.719072 4.017261 8 H 2.086952 2.884422 3.901164 2.975794 3.031415 9 H 2.134017 2.761666 3.584483 2.469156 3.461413 10 C 1.478842 2.555392 2.761634 3.485653 2.871675 11 H 2.128149 3.401776 3.552301 4.198897 3.887546 12 H 2.153386 2.678729 2.470270 3.717304 2.929613 13 H 2.091246 3.107169 3.498849 4.034187 3.059657 14 Cl 3.260000 3.664239 3.429787 3.773763 4.736795 6 7 8 9 10 6 C 0.000000 7 H 1.090848 0.000000 8 H 1.106054 1.780632 0.000000 9 H 1.092374 1.793764 1.764439 0.000000 10 C 2.553404 2.684305 3.066861 3.420597 0.000000 11 H 2.772822 2.487519 3.474317 3.591443 1.092991 12 H 3.486607 3.725073 3.995188 4.226205 1.090584 13 H 2.850115 2.920678 2.987587 3.876099 1.105332 14 Cl 3.667050 3.764424 4.742531 3.448753 3.671417 11 12 13 14 11 H 0.000000 12 H 1.792287 0.000000 13 H 1.762268 1.784423 0.000000 14 Cl 3.396340 3.821346 4.733570 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4168326 1.6583001 1.6571863 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 207.7667816278 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.200534 -0.358048 0.125473 2 C 2 1.9255 1.100 -0.040526 -0.061457 1.564712 3 H 3 1.4430 1.100 0.998439 0.178826 1.803004 4 H 4 1.4430 1.100 -0.704920 0.730019 1.913484 5 H 5 1.4430 1.100 -0.284256 -0.990846 2.112393 6 C 6 1.9255 1.100 -1.463120 -0.007281 -0.559422 7 H 7 1.4430 1.100 -1.398022 -0.103685 -1.644049 8 H 8 1.4430 1.100 -2.232135 -0.713133 -0.193712 9 H 9 1.4430 1.100 -1.799176 0.994974 -0.284045 10 C 10 1.9255 1.100 0.766170 -1.252268 -0.547452 11 H 11 1.4430 1.100 0.949466 -0.923496 -1.573582 12 H 12 1.4430 1.100 1.708040 -1.346573 -0.005824 13 H 13 1.4430 1.100 0.294997 -2.249833 -0.615411 14 Cl 14 1.9735 1.100 1.319417 2.367096 -0.818424 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.88D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000040 -0.000567 -0.000344 Rot= 1.000000 0.000079 -0.000012 0.000078 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4414107. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 522. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 785 362. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 522. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1207 1152. Error on total polarization charges = 0.00615 SCF Done: E(RB3LYP) = -617.995292398 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008657824 0.015496577 -0.005344554 2 6 -0.000023214 -0.000014411 -0.000009523 3 1 0.000002157 0.000010406 -0.000008585 4 1 -0.000014003 0.000002733 -0.000006001 5 1 0.000012331 0.000007810 0.000001393 6 6 -0.000004907 -0.000028267 0.000014207 7 1 0.000003060 -0.000016187 -0.000009490 8 1 0.000004290 -0.000012105 0.000003712 9 1 -0.000006348 -0.000011903 -0.000002850 10 6 -0.000002040 0.000006969 -0.000011734 11 1 0.000003571 0.000006719 -0.000003484 12 1 0.000014863 0.000022657 0.000017770 13 1 0.000018126 0.000003474 0.000008752 14 17 -0.008665709 -0.015474471 0.005350387 ------------------------------------------------------------------- Cartesian Forces: Max 0.015496577 RMS 0.004043959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018525100 RMS 0.002315647 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 50 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.16D-07 DEPred=-1.64D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.19D-02 DXMaxT set to 4.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00056 0.00079 0.00137 0.01610 0.01780 Eigenvalues --- 0.03551 0.04112 0.04665 0.04903 0.05413 Eigenvalues --- 0.05695 0.05871 0.14351 0.15434 0.15631 Eigenvalues --- 0.16037 0.16082 0.16232 0.16315 0.17062 Eigenvalues --- 0.17759 0.22732 0.23350 0.29040 0.30018 Eigenvalues --- 0.30176 0.32685 0.33722 0.34020 0.34265 Eigenvalues --- 0.34349 0.34401 0.34526 0.35103 0.37082 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.41660143D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87366 -0.87366 Iteration 1 RMS(Cart)= 0.00146879 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79333 -0.00002 0.00011 -0.00017 -0.00006 2.79327 R2 2.79414 -0.00001 0.00006 -0.00012 -0.00006 2.79408 R3 2.79461 -0.00001 -0.00012 0.00007 -0.00005 2.79456 R4 6.16051 -0.01853 -0.00000 0.00000 0.00000 6.16051 R5 2.06488 0.00000 0.00004 0.00000 0.00004 2.06492 R6 2.06101 0.00000 -0.00001 0.00003 0.00002 2.06103 R7 2.08994 -0.00000 -0.00005 -0.00001 -0.00006 2.08988 R8 2.06140 0.00001 0.00002 0.00000 0.00002 2.06142 R9 2.09014 -0.00000 -0.00002 0.00001 -0.00001 2.09013 R10 2.06429 0.00000 0.00005 0.00001 0.00005 2.06434 R11 2.06545 0.00000 -0.00009 0.00008 -0.00001 2.06544 R12 2.06090 0.00001 0.00002 0.00003 0.00005 2.06096 R13 2.08878 -0.00000 0.00015 -0.00011 0.00004 2.08882 A1 2.08960 -0.00001 -0.00011 -0.00001 -0.00012 2.08948 A2 2.08704 -0.00000 0.00004 -0.00008 -0.00004 2.08700 A3 1.63456 0.00001 0.00068 -0.00001 0.00066 1.63522 A4 2.08388 0.00001 0.00020 -0.00002 0.00018 2.08406 A5 1.63655 -0.00001 -0.00049 0.00020 -0.00029 1.63626 A6 1.63979 -0.00000 -0.00078 0.00028 -0.00049 1.63930 A7 1.93840 -0.00001 -0.00019 -0.00009 -0.00027 1.93813 A8 1.97255 -0.00000 -0.00002 0.00006 0.00004 1.97259 A9 1.86471 0.00000 0.00042 -0.00019 0.00023 1.86494 A10 1.92827 0.00001 -0.00015 0.00014 -0.00001 1.92825 A11 1.86121 0.00000 -0.00014 0.00001 -0.00013 1.86108 A12 1.89360 0.00000 0.00010 0.00005 0.00015 1.89375 A13 1.96995 -0.00000 0.00004 0.00005 0.00009 1.97004 A14 1.86414 0.00001 0.00047 -0.00025 0.00022 1.86436 A15 1.94291 -0.00001 -0.00036 0.00002 -0.00034 1.94257 A16 1.89004 0.00000 0.00030 0.00000 0.00031 1.89035 A17 1.92847 0.00000 -0.00022 0.00017 -0.00005 1.92842 A18 1.86322 0.00000 -0.00020 -0.00001 -0.00021 1.86301 A19 1.93364 0.00000 0.00003 0.00011 0.00014 1.93378 A20 1.97235 -0.00002 0.00002 -0.00013 -0.00011 1.97224 A21 1.87030 -0.00000 -0.00018 -0.00000 -0.00019 1.87011 A22 1.92563 0.00001 0.00012 0.00003 0.00016 1.92579 A23 1.86005 0.00000 0.00030 -0.00014 0.00016 1.86021 A24 1.89720 0.00001 -0.00029 0.00013 -0.00016 1.89704 D1 -2.57229 0.00000 0.00251 -0.00025 0.00226 -2.57003 D2 -0.39375 0.00000 0.00215 -0.00009 0.00206 -0.39169 D3 1.68766 0.00000 0.00253 -0.00011 0.00242 1.69008 D4 0.79774 0.00000 0.00182 0.00029 0.00211 0.79984 D5 2.97628 -0.00000 0.00146 0.00045 0.00191 2.97818 D6 -1.22550 0.00000 0.00184 0.00043 0.00227 -1.22323 D7 -0.88899 -0.00000 0.00232 -0.00002 0.00230 -0.88669 D8 1.28955 -0.00000 0.00196 0.00014 0.00210 1.29165 D9 -2.91222 -0.00000 0.00234 0.00012 0.00246 -2.90977 D10 2.95787 0.00000 0.00144 0.00073 0.00217 2.96004 D11 -1.25017 0.00001 0.00214 0.00060 0.00274 -1.24743 D12 0.77752 0.00001 0.00198 0.00045 0.00244 0.77995 D13 -0.41174 -0.00000 0.00211 0.00019 0.00229 -0.40944 D14 1.66341 0.00001 0.00281 0.00005 0.00286 1.66627 D15 -2.59209 0.00001 0.00265 -0.00009 0.00256 -2.58953 D16 1.27572 -0.00001 0.00095 0.00063 0.00158 1.27731 D17 -2.93232 -0.00000 0.00166 0.00050 0.00215 -2.93016 D18 -0.90463 -0.00000 0.00150 0.00035 0.00185 -0.90279 D19 -2.51877 -0.00000 -0.00158 0.00008 -0.00151 -2.52028 D20 -0.34758 -0.00000 -0.00138 0.00011 -0.00128 -0.34886 D21 1.74185 -0.00001 -0.00185 0.00019 -0.00167 1.74019 D22 0.85050 -0.00000 -0.00223 0.00061 -0.00162 0.84888 D23 3.02169 -0.00000 -0.00203 0.00064 -0.00139 3.02030 D24 -1.17206 -0.00001 -0.00250 0.00072 -0.00178 -1.17384 D25 -0.83507 0.00001 -0.00125 0.00022 -0.00103 -0.83610 D26 1.33611 0.00001 -0.00105 0.00024 -0.00080 1.33531 D27 -2.85763 0.00000 -0.00152 0.00032 -0.00119 -2.85882 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004281 0.001800 NO RMS Displacement 0.001469 0.001200 NO Predicted change in Energy=-4.926161D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200619 -0.358143 0.125447 2 6 0 -0.041043 -0.062163 1.564827 3 1 0 0.997544 0.180102 1.802858 4 1 0 -0.706893 0.727834 1.914203 5 1 0 -0.282542 -0.992320 2.112134 6 6 0 -1.462984 -0.006900 -0.559550 7 1 0 -1.398411 -0.104871 -1.644078 8 1 0 -2.232994 -0.710868 -0.192318 9 1 0 -1.797383 0.996291 -0.285457 10 6 0 0.766328 -1.252030 -0.547512 11 1 0 0.948875 -0.923845 -1.573955 12 1 0 1.708481 -1.345431 -0.006165 13 1 0 0.295736 -2.249969 -0.614365 14 17 0 1.319746 2.366606 -0.818922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478135 0.000000 3 H 2.130496 1.092710 0.000000 4 H 2.152977 1.090649 1.793742 0.000000 5 H 2.087059 1.105919 1.763191 1.782745 0.000000 6 C 1.478566 2.556941 3.416159 2.689045 3.082594 7 H 2.151759 3.484443 4.207515 3.719269 4.017693 8 H 2.087088 2.883232 3.900120 2.972589 3.032157 9 H 2.133773 2.761992 3.583132 2.469765 3.463778 10 C 1.478815 2.555309 2.762011 3.485726 2.870765 11 H 2.128220 3.402115 3.553018 4.199626 3.886943 12 H 2.153305 2.678736 2.470880 3.717563 2.928489 13 H 2.091099 3.106250 3.498678 4.033142 3.057757 14 Cl 3.260000 3.665095 3.429044 3.776613 4.737172 6 7 8 9 10 6 C 0.000000 7 H 1.090857 0.000000 8 H 1.106050 1.780834 0.000000 9 H 1.092402 1.793764 1.764320 0.000000 10 C 2.553493 2.684125 3.068380 3.419976 0.000000 11 H 2.772520 2.487044 3.475424 3.590137 1.092985 12 H 3.486558 3.724852 3.996567 4.225251 1.090611 13 H 2.850869 2.920939 2.990222 3.876535 1.105354 14 Cl 3.666659 3.765297 4.741882 3.446569 3.670758 11 12 13 14 11 H 0.000000 12 H 1.792401 0.000000 13 H 1.762388 1.784361 0.000000 14 Cl 3.396275 3.819805 4.733202 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4169659 1.6583265 1.6572804 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 207.7701308279 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.200619 -0.358143 0.125447 2 C 2 1.9255 1.100 -0.041043 -0.062163 1.564827 3 H 3 1.4430 1.100 0.997544 0.180102 1.802858 4 H 4 1.4430 1.100 -0.706893 0.727834 1.914203 5 H 5 1.4430 1.100 -0.282542 -0.992320 2.112134 6 C 6 1.9255 1.100 -1.462984 -0.006900 -0.559550 7 H 7 1.4430 1.100 -1.398411 -0.104871 -1.644078 8 H 8 1.4430 1.100 -2.232994 -0.710868 -0.192318 9 H 9 1.4430 1.100 -1.797383 0.996291 -0.285457 10 C 10 1.9255 1.100 0.766328 -1.252030 -0.547512 11 H 11 1.4430 1.100 0.948875 -0.923845 -1.573955 12 H 12 1.4430 1.100 1.708481 -1.345431 -0.006165 13 H 13 1.4430 1.100 0.295736 -2.249969 -0.614365 14 Cl 14 1.9735 1.100 1.319746 2.366606 -0.818922 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.88D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.000027 -0.000245 -0.000256 Rot= 1.000000 0.000036 0.000006 0.000056 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4421388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1207. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 808 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1207. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1194 1192. Error on total polarization charges = 0.00615 SCF Done: E(RB3LYP) = -617.995292450 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008641530 0.015478377 -0.005362580 2 6 -0.000004460 0.000001967 0.000010966 3 1 -0.000001548 0.000015055 -0.000000943 4 1 -0.000006375 0.000000498 -0.000005451 5 1 0.000008722 0.000005778 -0.000001357 6 6 -0.000017638 -0.000024701 -0.000005791 7 1 -0.000002619 -0.000013928 0.000003597 8 1 0.000011848 -0.000013328 0.000000911 9 1 -0.000009566 -0.000014779 -0.000004886 10 6 0.000012337 0.000004100 0.000004339 11 1 0.000005640 -0.000001020 0.000004870 12 1 0.000007067 0.000021587 0.000001353 13 1 0.000017755 0.000005358 0.000001169 14 17 -0.008662692 -0.015464964 0.005353802 ------------------------------------------------------------------- Cartesian Forces: Max 0.015478377 RMS 0.004041120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018516740 RMS 0.002314594 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 50 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.22D-08 DEPred=-4.93D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 4.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00057 0.00074 0.00136 0.01568 0.01692 Eigenvalues --- 0.03493 0.04122 0.04614 0.04936 0.05425 Eigenvalues --- 0.05667 0.05867 0.14353 0.15441 0.15652 Eigenvalues --- 0.16036 0.16165 0.16258 0.16318 0.17267 Eigenvalues --- 0.17660 0.22843 0.23300 0.29084 0.30021 Eigenvalues --- 0.30829 0.32926 0.33721 0.34024 0.34282 Eigenvalues --- 0.34346 0.34401 0.34582 0.35096 0.37103 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.45226318D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81104 0.42161 -0.23265 Iteration 1 RMS(Cart)= 0.00015846 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79327 0.00001 0.00004 -0.00002 0.00002 2.79329 R2 2.79408 0.00001 0.00003 -0.00000 0.00003 2.79411 R3 2.79456 0.00000 -0.00002 0.00002 -0.00000 2.79456 R4 6.16051 -0.01852 -0.00000 0.00000 -0.00000 6.16051 R5 2.06492 0.00000 0.00000 -0.00000 0.00000 2.06492 R6 2.06103 -0.00000 -0.00001 0.00000 -0.00000 2.06102 R7 2.08988 -0.00000 -0.00000 -0.00000 -0.00000 2.08988 R8 2.06142 -0.00000 0.00000 -0.00001 -0.00001 2.06141 R9 2.09013 -0.00001 -0.00000 -0.00002 -0.00003 2.09010 R10 2.06434 0.00000 0.00000 0.00000 0.00001 2.06435 R11 2.06544 -0.00000 -0.00002 0.00000 -0.00002 2.06542 R12 2.06096 -0.00000 -0.00001 -0.00001 -0.00001 2.06095 R13 2.08882 -0.00000 0.00003 -0.00003 0.00000 2.08882 A1 2.08948 0.00000 -0.00001 -0.00001 -0.00001 2.08947 A2 2.08700 -0.00001 0.00002 -0.00002 -0.00000 2.08700 A3 1.63522 0.00000 0.00005 0.00003 0.00008 1.63530 A4 2.08406 0.00000 0.00002 -0.00001 0.00001 2.08407 A5 1.63626 -0.00000 -0.00008 0.00007 -0.00001 1.63625 A6 1.63930 0.00000 -0.00011 0.00006 -0.00005 1.63924 A7 1.93813 0.00000 0.00000 0.00001 0.00001 1.93815 A8 1.97259 -0.00000 -0.00001 -0.00000 -0.00001 1.97258 A9 1.86494 -0.00000 0.00007 -0.00008 -0.00001 1.86493 A10 1.92825 0.00000 -0.00004 0.00004 -0.00000 1.92825 A11 1.86108 0.00000 -0.00001 0.00002 0.00001 1.86109 A12 1.89375 0.00000 -0.00000 0.00001 0.00000 1.89376 A13 1.97004 0.00000 -0.00001 0.00002 0.00001 1.97005 A14 1.86436 -0.00000 0.00008 -0.00005 0.00003 1.86439 A15 1.94257 -0.00000 -0.00003 -0.00002 -0.00005 1.94252 A16 1.89035 0.00000 0.00002 0.00003 0.00005 1.89040 A17 1.92842 -0.00000 -0.00005 0.00002 -0.00003 1.92839 A18 1.86301 0.00000 -0.00001 0.00000 -0.00001 1.86300 A19 1.93378 0.00001 -0.00002 0.00006 0.00004 1.93382 A20 1.97224 -0.00001 0.00003 -0.00004 -0.00001 1.97223 A21 1.87011 0.00000 -0.00001 -0.00001 -0.00002 1.87009 A22 1.92579 -0.00000 0.00000 0.00000 0.00001 1.92579 A23 1.86021 -0.00000 0.00005 -0.00007 -0.00002 1.86019 A24 1.89704 0.00000 -0.00005 0.00006 0.00001 1.89705 D1 -2.57003 -0.00000 0.00024 -0.00034 -0.00010 -2.57013 D2 -0.39169 -0.00000 0.00018 -0.00028 -0.00010 -0.39179 D3 1.69008 0.00000 0.00022 -0.00033 -0.00011 1.68997 D4 0.79984 -0.00000 0.00009 -0.00017 -0.00008 0.79976 D5 2.97818 0.00000 0.00003 -0.00011 -0.00008 2.97810 D6 -1.22323 0.00000 0.00006 -0.00015 -0.00009 -1.22332 D7 -0.88669 -0.00000 0.00018 -0.00025 -0.00006 -0.88676 D8 1.29165 -0.00000 0.00012 -0.00019 -0.00007 1.29158 D9 -2.90977 -0.00000 0.00016 -0.00024 -0.00008 -2.90984 D10 2.96004 0.00000 -0.00003 0.00032 0.00029 2.96033 D11 -1.24743 0.00000 0.00005 0.00033 0.00038 -1.24704 D12 0.77995 0.00000 0.00007 0.00029 0.00036 0.78031 D13 -0.40944 -0.00000 0.00013 0.00014 0.00027 -0.40918 D14 1.66627 0.00000 0.00021 0.00015 0.00036 1.66663 D15 -2.58953 0.00000 0.00022 0.00012 0.00034 -2.58919 D16 1.27731 -0.00000 -0.00005 0.00025 0.00020 1.27751 D17 -2.93016 0.00000 0.00003 0.00026 0.00029 -2.92987 D18 -0.90279 0.00000 0.00005 0.00022 0.00027 -0.90251 D19 -2.52028 -0.00000 -0.00014 -0.00011 -0.00025 -2.52052 D20 -0.34886 -0.00000 -0.00013 -0.00009 -0.00022 -0.34908 D21 1.74019 0.00000 -0.00018 -0.00005 -0.00023 1.73996 D22 0.84888 -0.00000 -0.00029 0.00006 -0.00022 0.84866 D23 3.02030 -0.00000 -0.00028 0.00008 -0.00019 3.02010 D24 -1.17384 0.00000 -0.00033 0.00013 -0.00020 -1.17404 D25 -0.83610 0.00000 -0.00014 -0.00004 -0.00018 -0.83628 D26 1.33531 0.00000 -0.00013 -0.00003 -0.00015 1.33516 D27 -2.85882 0.00000 -0.00018 0.00002 -0.00016 -2.85899 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-2.731985D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4781 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4786 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4788 -DE/DX = 0.0 ! ! R4 R(1,14) 3.26 -DE/DX = -0.0185 ! ! R5 R(2,3) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0906 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1059 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0909 -DE/DX = 0.0 ! ! R9 R(6,8) 1.106 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0924 -DE/DX = 0.0 ! ! R11 R(10,11) 1.093 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0906 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7187 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.5762 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.6911 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.4079 -DE/DX = 0.0 ! ! A5 A(6,1,14) 93.7508 -DE/DX = 0.0 ! ! A6 A(10,1,14) 93.9249 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0468 -DE/DX = 0.0 ! ! A8 A(1,2,4) 113.0211 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.8534 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.4808 -DE/DX = 0.0 ! ! A11 A(3,2,5) 106.632 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.504 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.875 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.8199 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.3009 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.3091 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.4904 -DE/DX = 0.0 ! ! A18 A(8,6,9) 106.7428 -DE/DX = 0.0 ! ! A19 A(1,10,11) 110.7977 -DE/DX = 0.0 ! ! A20 A(1,10,12) 113.0009 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.1497 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3396 -DE/DX = 0.0 ! ! A23 A(11,10,13) 106.5824 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.6925 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -147.2519 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -22.4423 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 96.8345 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 45.8276 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 170.6373 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -70.086 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -50.8037 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 74.006 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -166.7173 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 169.598 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -71.4723 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 44.6881 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -23.4594 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 95.4703 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -148.3694 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 73.1842 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -167.8861 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -51.7258 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -144.4013 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -19.9884 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 99.7053 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 48.6374 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 173.0503 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -67.256 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -47.9052 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 76.5077 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -163.7986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201541 -0.359816 0.126022 2 6 0 -0.042018 -0.063919 1.565436 3 1 0 0.996567 0.178280 1.803546 4 1 0 -0.707844 0.726098 1.914805 5 1 0 -0.283609 -0.994090 2.112671 6 6 0 -1.463920 -0.008571 -0.558978 7 1 0 -1.399427 -0.106736 -1.643486 8 1 0 -2.234016 -0.712311 -0.191536 9 1 0 -1.798130 0.994738 -0.285069 10 6 0 0.765449 -1.253640 -0.546958 11 1 0 0.947859 -0.925566 -1.573452 12 1 0 1.707658 -1.346875 -0.005691 13 1 0 0.294956 -2.251635 -0.613664 14 17 0 1.331855 2.388337 -0.826499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478146 0.000000 3 H 2.130516 1.092710 0.000000 4 H 2.152974 1.090647 1.793739 0.000000 5 H 2.087059 1.105917 1.763197 1.782744 0.000000 6 C 1.478580 2.556952 3.416201 2.689050 3.082546 7 H 2.151776 3.484476 4.207618 3.719319 4.017607 8 H 2.087116 2.883092 3.900022 2.972355 3.031973 9 H 2.133754 2.762073 3.583189 2.469885 3.463866 10 C 1.478815 2.555317 2.762006 3.485718 2.870805 11 H 2.128240 3.402191 3.553162 4.199676 3.886993 12 H 2.153294 2.678765 2.470847 3.717549 2.928662 13 H 2.091082 3.106144 3.498521 4.033071 3.057624 14 Cl 3.288000 3.690859 3.451653 3.799757 4.763325 6 7 8 9 10 6 C 0.000000 7 H 1.090850 0.000000 8 H 1.106035 1.780848 0.000000 9 H 1.092406 1.793741 1.764302 0.000000 10 C 2.553513 2.684111 3.068576 3.419901 0.000000 11 H 2.772492 2.486994 3.475558 3.589979 1.092975 12 H 3.486559 3.724822 3.996750 4.225133 1.090605 13 H 2.850959 2.920968 2.990554 3.876586 1.105354 14 Cl 3.692302 3.788504 4.767876 3.468728 3.696343 11 12 13 14 11 H 0.000000 12 H 1.792392 0.000000 13 H 1.762366 1.784363 0.000000 14 Cl 3.418675 3.842754 4.759180 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4169280 1.6364046 1.6353901 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 207.1964472678 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.201541 -0.359816 0.126022 2 C 2 1.9255 1.100 -0.042018 -0.063919 1.565436 3 H 3 1.4430 1.100 0.996567 0.178280 1.803546 4 H 4 1.4430 1.100 -0.707844 0.726098 1.914805 5 H 5 1.4430 1.100 -0.283609 -0.994090 2.112671 6 C 6 1.9255 1.100 -1.463920 -0.008571 -0.558978 7 H 7 1.4430 1.100 -1.399427 -0.106736 -1.643486 8 H 8 1.4430 1.100 -2.234016 -0.712311 -0.191536 9 H 9 1.4430 1.100 -1.798130 0.994738 -0.285069 10 C 10 1.9255 1.100 0.765449 -1.253640 -0.546958 11 H 11 1.4430 1.100 0.947859 -0.925566 -1.573452 12 H 12 1.4430 1.100 1.707658 -1.346875 -0.005691 13 H 13 1.4430 1.100 0.294956 -2.251635 -0.613664 14 Cl 14 1.9735 1.100 1.331855 2.388337 -0.826499 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.88D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.006629 0.011871 -0.004139 Rot= 1.000000 0.000002 -0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4479852. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 523. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 806 339. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 523. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-15 for 796 107. Error on total polarization charges = 0.00632 SCF Done: E(RB3LYP) = -617.994318239 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008154321 0.014608027 -0.005057232 2 6 0.000007812 0.000194184 -0.000183915 3 1 0.000054901 0.000012527 0.000008737 4 1 -0.000022138 -0.000001162 0.000010256 5 1 0.000043696 -0.000006067 -0.000022832 6 6 0.000294016 0.000127362 -0.000058693 7 1 -0.000014580 -0.000031470 -0.000013358 8 1 0.000017356 0.000003165 0.000034710 9 1 -0.000037046 0.000039938 0.000013415 10 6 0.000070424 0.000286506 0.000099972 11 1 0.000010448 0.000023911 -0.000056579 12 1 0.000013746 0.000003732 0.000009756 13 1 -0.000007866 0.000027781 -0.000029819 14 17 -0.008585090 -0.015288436 0.005245582 ------------------------------------------------------------------- Cartesian Forces: Max 0.015288436 RMS 0.003905772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018301658 RMS 0.002288371 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 51 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00057 0.00074 0.00136 0.01568 0.01692 Eigenvalues --- 0.03493 0.04122 0.04614 0.04936 0.05425 Eigenvalues --- 0.05667 0.05867 0.14353 0.15441 0.15652 Eigenvalues --- 0.16036 0.16165 0.16258 0.16318 0.17267 Eigenvalues --- 0.17660 0.22842 0.23300 0.29084 0.30021 Eigenvalues --- 0.30829 0.32926 0.33721 0.34024 0.34282 Eigenvalues --- 0.34346 0.34401 0.34582 0.35096 0.37103 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.41866070D-05 EMin= 5.73335566D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01719475 RMS(Int)= 0.00020150 Iteration 2 RMS(Cart)= 0.00020637 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000351 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79329 -0.00014 0.00000 -0.00059 -0.00059 2.79270 R2 2.79411 -0.00017 0.00000 -0.00070 -0.00070 2.79341 R3 2.79456 -0.00016 0.00000 -0.00064 -0.00064 2.79392 R4 6.21342 -0.01830 0.00000 0.00000 0.00000 6.21342 R5 2.06492 0.00005 0.00000 0.00066 0.00066 2.06558 R6 2.06102 0.00001 0.00000 -0.00013 -0.00013 2.06089 R7 2.08988 -0.00001 0.00000 -0.00040 -0.00040 2.08948 R8 2.06141 0.00002 0.00000 -0.00013 -0.00013 2.06128 R9 2.09010 -0.00002 0.00000 -0.00018 -0.00018 2.08992 R10 2.06435 0.00006 0.00000 0.00045 0.00045 2.06480 R11 2.06542 0.00006 0.00000 0.00040 0.00040 2.06583 R12 2.06095 0.00001 0.00000 -0.00006 -0.00006 2.06088 R13 2.08882 -0.00001 0.00000 -0.00033 -0.00033 2.08849 A1 2.08947 0.00002 0.00000 0.00082 0.00080 2.09027 A2 2.08700 -0.00002 0.00000 0.00027 0.00025 2.08725 A3 1.63530 0.00002 0.00000 0.00061 0.00061 1.63592 A4 2.08407 0.00003 0.00000 0.00091 0.00089 2.08497 A5 1.63625 -0.00009 0.00000 -0.00624 -0.00623 1.63001 A6 1.63924 -0.00005 0.00000 -0.00314 -0.00314 1.63610 A7 1.93815 -0.00000 0.00000 -0.00291 -0.00291 1.93523 A8 1.97258 0.00003 0.00000 0.00131 0.00131 1.97389 A9 1.86493 -0.00004 0.00000 0.00159 0.00159 1.86652 A10 1.92825 0.00001 0.00000 -0.00024 -0.00024 1.92801 A11 1.86109 -0.00000 0.00000 -0.00228 -0.00228 1.85881 A12 1.89376 0.00002 0.00000 0.00253 0.00252 1.89628 A13 1.97005 0.00002 0.00000 0.00114 0.00114 1.97119 A14 1.86439 -0.00003 0.00000 0.00095 0.00095 1.86535 A15 1.94252 0.00000 0.00000 -0.00242 -0.00242 1.94010 A16 1.89040 0.00001 0.00000 0.00204 0.00204 1.89244 A17 1.92839 -0.00000 0.00000 -0.00015 -0.00015 1.92824 A18 1.86300 -0.00000 0.00000 -0.00154 -0.00154 1.86146 A19 1.93382 -0.00001 0.00000 -0.00235 -0.00235 1.93147 A20 1.97223 0.00002 0.00000 0.00086 0.00086 1.97309 A21 1.87009 -0.00002 0.00000 0.00116 0.00116 1.87125 A22 1.92579 0.00000 0.00000 -0.00035 -0.00035 1.92544 A23 1.86019 -0.00001 0.00000 -0.00114 -0.00114 1.85905 A24 1.89705 0.00002 0.00000 0.00185 0.00185 1.89890 D1 -2.57013 0.00006 0.00000 0.03158 0.03158 -2.53855 D2 -0.39179 0.00009 0.00000 0.02997 0.02997 -0.36182 D3 1.68997 0.00009 0.00000 0.03491 0.03491 1.72488 D4 0.79976 -0.00007 0.00000 0.02157 0.02157 0.82133 D5 2.97810 -0.00004 0.00000 0.01996 0.01996 2.99806 D6 -1.22332 -0.00004 0.00000 0.02490 0.02490 -1.19843 D7 -0.88676 -0.00002 0.00000 0.02481 0.02481 -0.86194 D8 1.29158 -0.00000 0.00000 0.02321 0.02321 1.31479 D9 -2.90984 0.00001 0.00000 0.02815 0.02815 -2.88170 D10 2.96033 -0.00004 0.00000 0.01352 0.01352 2.97385 D11 -1.24704 -0.00003 0.00000 0.01732 0.01732 -1.22973 D12 0.78031 -0.00005 0.00000 0.01475 0.01475 0.79506 D13 -0.40918 0.00009 0.00000 0.02344 0.02344 -0.38574 D14 1.66663 0.00009 0.00000 0.02723 0.02723 1.69387 D15 -2.58919 0.00007 0.00000 0.02467 0.02467 -2.56453 D16 1.27751 -0.00001 0.00000 0.01634 0.01634 1.29384 D17 -2.92987 -0.00001 0.00000 0.02013 0.02013 -2.90974 D18 -0.90251 -0.00003 0.00000 0.01756 0.01757 -0.88495 D19 -2.52052 0.00005 0.00000 0.02584 0.02584 -2.49469 D20 -0.34908 0.00006 0.00000 0.02420 0.02420 -0.32488 D21 1.73996 0.00007 0.00000 0.02777 0.02777 1.76773 D22 0.84866 -0.00008 0.00000 0.01586 0.01586 0.86452 D23 3.02010 -0.00007 0.00000 0.01422 0.01422 3.03433 D24 -1.17404 -0.00006 0.00000 0.01780 0.01780 -1.15624 D25 -0.83628 0.00004 0.00000 0.02476 0.02476 -0.81152 D26 1.33516 0.00005 0.00000 0.02312 0.02312 1.35828 D27 -2.85899 0.00007 0.00000 0.02670 0.02670 -2.83229 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.053277 0.001800 NO RMS Displacement 0.017196 0.001200 NO Predicted change in Energy=-7.200388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204061 -0.364254 0.128075 2 6 0 -0.043892 -0.065710 1.566548 3 1 0 0.990778 0.201781 1.796076 4 1 0 -0.725518 0.708159 1.921332 5 1 0 -0.255416 -1.001944 2.115467 6 6 0 -1.463125 -0.007908 -0.559586 7 1 0 -1.403016 -0.122003 -1.642718 8 1 0 -2.242379 -0.693924 -0.178480 9 1 0 -1.782134 1.004093 -0.298899 10 6 0 0.765149 -1.255023 -0.545022 11 1 0 0.963053 -0.910466 -1.563441 12 1 0 1.699763 -1.363496 0.006413 13 1 0 0.288232 -2.247817 -0.636337 14 17 0 1.326406 2.382804 -0.832282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477831 0.000000 3 H 2.128442 1.093059 0.000000 4 H 2.153545 1.090578 1.793818 0.000000 5 H 2.087825 1.105708 1.761808 1.784135 0.000000 6 C 1.478209 2.556953 3.408043 2.685474 3.098802 7 H 2.152182 3.485652 4.202427 3.721643 4.026814 8 H 2.087438 2.876303 3.892874 2.945491 3.050425 9 H 2.131899 2.765114 3.566745 2.476578 3.490590 10 C 1.478479 2.554944 2.766573 3.486987 2.860735 11 H 2.126436 3.394758 3.538957 4.197007 3.876519 12 H 2.153563 2.675557 2.481058 3.720304 2.898544 13 H 2.091528 3.118429 3.522888 4.038212 3.069231 14 Cl 3.288000 3.691520 3.431876 3.820631 4.758982 6 7 8 9 10 6 C 0.000000 7 H 1.090782 0.000000 8 H 1.105937 1.782025 0.000000 9 H 1.092644 1.793787 1.763403 0.000000 10 C 2.553569 2.681345 3.081300 3.413625 0.000000 11 H 2.776450 2.495244 3.498543 3.577800 1.093189 12 H 3.487382 3.726684 4.002874 4.221647 1.090573 13 H 2.844351 2.896930 3.004698 3.869780 1.105182 14 Cl 3.683932 3.792178 4.757094 3.442145 3.692061 11 12 13 14 11 H 0.000000 12 H 1.792322 0.000000 13 H 1.761650 1.785377 0.000000 14 Cl 3.392970 3.857145 4.749616 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4170098 1.6394532 1.6384437 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 207.2951735368 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.204061 -0.364254 0.128075 2 C 2 1.9255 1.100 -0.043892 -0.065710 1.566548 3 H 3 1.4430 1.100 0.990778 0.201781 1.796076 4 H 4 1.4430 1.100 -0.725518 0.708159 1.921332 5 H 5 1.4430 1.100 -0.255416 -1.001944 2.115467 6 C 6 1.9255 1.100 -1.463125 -0.007908 -0.559586 7 H 7 1.4430 1.100 -1.403016 -0.122003 -1.642718 8 H 8 1.4430 1.100 -2.242379 -0.693924 -0.178480 9 H 9 1.4430 1.100 -1.782134 1.004093 -0.298899 10 C 10 1.9255 1.100 0.765149 -1.255023 -0.545022 11 H 11 1.4430 1.100 0.963053 -0.910466 -1.563441 12 H 12 1.4430 1.100 1.699763 -1.363496 0.006413 13 H 13 1.4430 1.100 0.288232 -2.247817 -0.636337 14 Cl 14 1.9735 1.100 1.326406 2.382804 -0.832282 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.81D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.003439 -0.004372 -0.000869 Rot= 1.000000 0.000728 -0.000315 -0.000192 Ang= 0.09 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4450572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 517. Iteration 1 A*A^-1 deviation from orthogonality is 1.12D-15 for 876 589. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 517. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-15 for 946 632. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -617.994325707 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008402029 0.015104150 -0.005299117 2 6 -0.000007928 -0.000037011 -0.000021972 3 1 0.000001313 0.000039116 -0.000021371 4 1 -0.000010192 0.000018878 0.000003001 5 1 0.000007237 0.000009542 0.000012575 6 6 0.000035297 -0.000014043 0.000038718 7 1 -0.000002450 -0.000028580 -0.000015775 8 1 -0.000022892 -0.000029200 0.000027370 9 1 -0.000008717 -0.000013378 0.000005076 10 6 -0.000028176 -0.000012207 0.000035601 11 1 0.000005879 0.000025618 -0.000035662 12 1 0.000028732 0.000008622 0.000006662 13 1 0.000024701 -0.000012103 0.000018734 14 17 -0.008424834 -0.015059404 0.005246159 ------------------------------------------------------------------- Cartesian Forces: Max 0.015104150 RMS 0.003940368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018035651 RMS 0.002254493 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 51 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.47D-06 DEPred=-7.20D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 6.7343D-01 3.6600D-01 Trust test= 1.04D+00 RLast= 1.22D-01 DXMaxT set to 4.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00078 0.00136 0.01569 0.01741 Eigenvalues --- 0.03495 0.04129 0.04615 0.04947 0.05419 Eigenvalues --- 0.05678 0.05869 0.14352 0.15441 0.15654 Eigenvalues --- 0.16035 0.16166 0.16258 0.16317 0.17287 Eigenvalues --- 0.17655 0.22896 0.23339 0.29116 0.30008 Eigenvalues --- 0.30741 0.32865 0.33728 0.34035 0.34269 Eigenvalues --- 0.34349 0.34401 0.34580 0.35114 0.37108 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.07336014D-07 EMin= 4.99661886D-04 Quartic linear search produced a step of 0.07695. Iteration 1 RMS(Cart)= 0.00351583 RMS(Int)= 0.00000972 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79270 -0.00003 -0.00005 -0.00003 -0.00007 2.79262 R2 2.79341 -0.00004 -0.00005 -0.00015 -0.00020 2.79321 R3 2.79392 0.00000 -0.00005 -0.00003 -0.00007 2.79385 R4 6.21342 -0.01804 0.00000 0.00000 0.00000 6.21342 R5 2.06558 0.00000 0.00005 0.00005 0.00010 2.06568 R6 2.06089 0.00002 -0.00001 0.00006 0.00005 2.06095 R7 2.08948 0.00001 -0.00003 -0.00006 -0.00009 2.08940 R8 2.06128 0.00002 -0.00001 0.00005 0.00004 2.06132 R9 2.08992 0.00003 -0.00001 0.00005 0.00004 2.08996 R10 2.06480 0.00000 0.00003 0.00009 0.00013 2.06493 R11 2.06583 0.00004 0.00003 0.00007 0.00010 2.06593 R12 2.06088 0.00002 -0.00000 0.00010 0.00009 2.06098 R13 2.08849 0.00001 -0.00003 0.00007 0.00004 2.08853 A1 2.09027 -0.00003 0.00006 -0.00032 -0.00026 2.09001 A2 2.08725 0.00001 0.00002 -0.00014 -0.00012 2.08713 A3 1.63592 0.00000 0.00005 0.00062 0.00067 1.63658 A4 2.08497 0.00003 0.00007 0.00039 0.00046 2.08543 A5 1.63001 -0.00000 -0.00048 -0.00002 -0.00050 1.62952 A6 1.63610 -0.00000 -0.00024 -0.00030 -0.00054 1.63556 A7 1.93523 -0.00002 -0.00022 -0.00042 -0.00064 1.93459 A8 1.97389 0.00000 0.00010 0.00005 0.00015 1.97404 A9 1.86652 0.00001 0.00012 0.00036 0.00048 1.86700 A10 1.92801 0.00000 -0.00002 -0.00019 -0.00021 1.92780 A11 1.85881 0.00001 -0.00018 0.00001 -0.00017 1.85864 A12 1.89628 -0.00001 0.00019 0.00022 0.00042 1.89670 A13 1.97119 -0.00001 0.00009 0.00023 0.00031 1.97151 A14 1.86535 0.00001 0.00007 0.00029 0.00036 1.86571 A15 1.94010 -0.00001 -0.00019 -0.00062 -0.00081 1.93929 A16 1.89244 0.00000 0.00016 0.00056 0.00071 1.89315 A17 1.92824 0.00001 -0.00001 -0.00004 -0.00005 1.92818 A18 1.86146 -0.00000 -0.00012 -0.00040 -0.00052 1.86094 A19 1.93147 -0.00002 -0.00018 0.00013 -0.00005 1.93142 A20 1.97309 0.00001 0.00007 -0.00005 0.00001 1.97310 A21 1.87125 0.00001 0.00009 -0.00020 -0.00011 1.87114 A22 1.92544 0.00000 -0.00003 0.00011 0.00008 1.92552 A23 1.85905 0.00001 -0.00009 0.00030 0.00022 1.85927 A24 1.89890 -0.00001 0.00014 -0.00029 -0.00015 1.89875 D1 -2.53855 0.00001 0.00243 0.00375 0.00618 -2.53237 D2 -0.36182 -0.00000 0.00231 0.00320 0.00551 -0.35631 D3 1.72488 0.00000 0.00269 0.00375 0.00644 1.73132 D4 0.82133 0.00001 0.00166 0.00404 0.00570 0.82703 D5 2.99806 -0.00000 0.00154 0.00350 0.00504 3.00309 D6 -1.19843 0.00000 0.00192 0.00405 0.00596 -1.19247 D7 -0.86194 0.00001 0.00191 0.00404 0.00595 -0.85599 D8 1.31479 -0.00000 0.00179 0.00350 0.00529 1.32007 D9 -2.88170 -0.00000 0.00217 0.00405 0.00621 -2.87548 D10 2.97385 0.00000 0.00104 0.00445 0.00549 2.97935 D11 -1.22973 0.00001 0.00133 0.00546 0.00679 -1.22294 D12 0.79506 0.00000 0.00114 0.00482 0.00596 0.80102 D13 -0.38574 -0.00000 0.00180 0.00409 0.00589 -0.37984 D14 1.69387 0.00001 0.00210 0.00510 0.00719 1.70106 D15 -2.56453 0.00000 0.00190 0.00446 0.00636 -2.55817 D16 1.29384 0.00000 0.00126 0.00379 0.00504 1.29888 D17 -2.90974 0.00001 0.00155 0.00479 0.00634 -2.90340 D18 -0.88495 0.00000 0.00135 0.00415 0.00551 -0.87944 D19 -2.49469 -0.00000 0.00199 -0.00253 -0.00054 -2.49523 D20 -0.32488 -0.00001 0.00186 -0.00232 -0.00046 -0.32534 D21 1.76773 -0.00001 0.00214 -0.00285 -0.00071 1.76702 D22 0.86452 0.00001 0.00122 -0.00214 -0.00092 0.86360 D23 3.03433 0.00000 0.00109 -0.00194 -0.00084 3.03348 D24 -1.15624 -0.00000 0.00137 -0.00246 -0.00109 -1.15733 D25 -0.81152 0.00000 0.00191 -0.00200 -0.00010 -0.81162 D26 1.35828 -0.00000 0.00178 -0.00180 -0.00002 1.35826 D27 -2.83229 -0.00000 0.00205 -0.00232 -0.00026 -2.83255 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.010364 0.001800 NO RMS Displacement 0.003516 0.001200 NO Predicted change in Energy=-1.842573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204301 -0.364632 0.127930 2 6 0 -0.044840 -0.066896 1.566609 3 1 0 0.988680 0.206098 1.795091 4 1 0 -0.730089 0.703164 1.922789 5 1 0 -0.250328 -1.004740 2.114980 6 6 0 -1.462897 -0.007362 -0.559878 7 1 0 -1.404536 -0.125930 -1.642645 8 1 0 -2.244382 -0.688439 -0.174447 9 1 0 -1.777702 1.006954 -0.302819 10 6 0 0.765379 -1.254916 -0.545047 11 1 0 0.963371 -0.910078 -1.563413 12 1 0 1.699918 -1.363195 0.006647 13 1 0 0.288812 -2.247898 -0.636408 14 17 0 1.326754 2.382163 -0.832242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477792 0.000000 3 H 2.127995 1.093112 0.000000 4 H 2.153638 1.090606 1.793753 0.000000 5 H 2.088115 1.105662 1.761704 1.784389 0.000000 6 C 1.478103 2.556634 3.406123 2.684304 3.101605 7 H 2.152320 3.485910 4.201875 3.722176 4.027934 8 H 2.087634 2.873252 3.889983 2.937353 3.052503 9 H 2.131287 2.765994 3.563070 2.478531 3.496504 10 C 1.478440 2.554788 2.767792 3.487222 2.858320 11 H 2.126409 3.394773 3.539215 4.198091 3.874611 12 H 2.153576 2.675454 2.483359 3.721072 2.894308 13 H 2.091427 3.117913 3.524784 4.036882 3.066962 14 Cl 3.288000 3.692376 3.428182 3.826204 4.758615 6 7 8 9 10 6 C 0.000000 7 H 1.090802 0.000000 8 H 1.105957 1.782516 0.000000 9 H 1.092711 1.793826 1.763130 0.000000 10 C 2.553786 2.681019 3.084947 3.412036 0.000000 11 H 2.776466 2.495627 3.502575 3.574576 1.093244 12 H 3.487497 3.726745 4.005695 4.219860 1.090622 13 H 2.845056 2.895287 3.010381 3.869861 1.105204 14 Cl 3.683228 3.795686 4.755451 3.436442 3.691337 11 12 13 14 11 H 0.000000 12 H 1.792458 0.000000 13 H 1.761854 1.785341 0.000000 14 Cl 3.391978 3.856254 4.749015 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4172660 1.6395524 1.6386937 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 207.3036449896 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.204301 -0.364632 0.127930 2 C 2 1.9255 1.100 -0.044840 -0.066896 1.566609 3 H 3 1.4430 1.100 0.988680 0.206098 1.795091 4 H 4 1.4430 1.100 -0.730089 0.703164 1.922789 5 H 5 1.4430 1.100 -0.250328 -1.004740 2.114980 6 C 6 1.9255 1.100 -1.462897 -0.007362 -0.559878 7 H 7 1.4430 1.100 -1.404536 -0.125930 -1.642645 8 H 8 1.4430 1.100 -2.244382 -0.688439 -0.174447 9 H 9 1.4430 1.100 -1.777702 1.006954 -0.302819 10 C 10 1.9255 1.100 0.765379 -1.254916 -0.545047 11 H 11 1.4430 1.100 0.963371 -0.910078 -1.563413 12 H 12 1.4430 1.100 1.699918 -1.363195 0.006647 13 H 13 1.4430 1.100 0.288812 -2.247898 -0.636408 14 Cl 14 1.9735 1.100 1.326754 2.382163 -0.832242 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.81D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= -0.000098 -0.000500 -0.000151 Rot= 1.000000 -0.000019 0.000058 0.000067 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4443267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1210. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1210 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1210. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1211 1119. Error on total polarization charges = 0.00624 SCF Done: E(RB3LYP) = -617.994325937 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008399905 0.015055352 -0.005278670 2 6 0.000005877 -0.000012554 0.000022534 3 1 -0.000003178 0.000034452 -0.000009528 4 1 0.000004570 0.000009233 -0.000004208 5 1 0.000011965 0.000019612 0.000005552 6 6 -0.000018432 -0.000034621 0.000001306 7 1 -0.000010761 -0.000018817 0.000011006 8 1 0.000001355 -0.000016982 0.000010475 9 1 -0.000007935 -0.000015658 -0.000002333 10 6 0.000005787 0.000003675 0.000008189 11 1 -0.000001209 -0.000003921 -0.000001656 12 1 0.000007056 0.000017026 -0.000008082 13 1 0.000018603 -0.000001042 0.000008680 14 17 -0.008413602 -0.015035755 0.005236735 ------------------------------------------------------------------- Cartesian Forces: Max 0.015055352 RMS 0.003932099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018007918 RMS 0.002250995 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 51 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.29D-07 DEPred=-1.84D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.55D-02 DXMaxT set to 4.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00038 0.00077 0.00136 0.01569 0.01745 Eigenvalues --- 0.03501 0.04142 0.04606 0.04915 0.05421 Eigenvalues --- 0.05686 0.05845 0.14403 0.15467 0.15644 Eigenvalues --- 0.16040 0.16164 0.16251 0.16350 0.17249 Eigenvalues --- 0.17685 0.22797 0.23430 0.29170 0.29965 Eigenvalues --- 0.31551 0.33354 0.33741 0.34039 0.34306 Eigenvalues --- 0.34347 0.34414 0.34677 0.35164 0.37123 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.78159732D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35178 -0.35178 Iteration 1 RMS(Cart)= 0.00131697 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79262 0.00002 -0.00003 0.00013 0.00010 2.79272 R2 2.79321 0.00001 -0.00007 0.00009 0.00002 2.79323 R3 2.79385 0.00000 -0.00003 -0.00001 -0.00004 2.79381 R4 6.21342 -0.01801 0.00000 0.00000 0.00000 6.21342 R5 2.06568 -0.00000 0.00004 -0.00003 0.00001 2.06569 R6 2.06095 -0.00000 0.00002 -0.00002 0.00000 2.06095 R7 2.08940 -0.00001 -0.00003 -0.00002 -0.00005 2.08935 R8 2.06132 -0.00001 0.00001 -0.00005 -0.00004 2.06128 R9 2.08996 -0.00000 0.00001 -0.00006 -0.00005 2.08991 R10 2.06493 0.00000 0.00004 0.00001 0.00006 2.06498 R11 2.06593 -0.00000 0.00004 -0.00007 -0.00003 2.06590 R12 2.06098 -0.00001 0.00003 -0.00005 -0.00001 2.06096 R13 2.08853 -0.00000 0.00001 0.00002 0.00003 2.08856 A1 2.09001 -0.00001 -0.00009 -0.00008 -0.00017 2.08984 A2 2.08713 0.00001 -0.00004 0.00008 0.00004 2.08717 A3 1.63658 -0.00000 0.00023 -0.00001 0.00023 1.63681 A4 2.08543 -0.00000 0.00016 -0.00001 0.00015 2.08558 A5 1.62952 0.00000 -0.00017 0.00015 -0.00002 1.62949 A6 1.63556 -0.00000 -0.00019 -0.00011 -0.00030 1.63526 A7 1.93459 0.00000 -0.00022 0.00011 -0.00011 1.93448 A8 1.97404 -0.00000 0.00005 -0.00010 -0.00005 1.97399 A9 1.86700 0.00001 0.00017 0.00004 0.00021 1.86721 A10 1.92780 -0.00001 -0.00007 -0.00010 -0.00018 1.92762 A11 1.85864 0.00000 -0.00006 0.00014 0.00008 1.85872 A12 1.89670 -0.00000 0.00015 -0.00007 0.00007 1.89677 A13 1.97151 0.00000 0.00011 0.00003 0.00014 1.97165 A14 1.86571 0.00001 0.00013 0.00015 0.00028 1.86599 A15 1.93929 -0.00001 -0.00028 -0.00013 -0.00041 1.93888 A16 1.89315 -0.00000 0.00025 0.00007 0.00033 1.89348 A17 1.92818 -0.00000 -0.00002 -0.00011 -0.00013 1.92806 A18 1.86094 0.00000 -0.00018 -0.00000 -0.00019 1.86075 A19 1.93142 0.00000 -0.00002 0.00014 0.00012 1.93154 A20 1.97310 0.00000 0.00000 0.00002 0.00003 1.97313 A21 1.87114 0.00000 -0.00004 -0.00009 -0.00013 1.87101 A22 1.92552 -0.00000 0.00003 0.00002 0.00004 1.92557 A23 1.85927 -0.00000 0.00008 -0.00004 0.00003 1.85930 A24 1.89875 -0.00000 -0.00005 -0.00005 -0.00010 1.89865 D1 -2.53237 0.00001 0.00217 -0.00054 0.00163 -2.53074 D2 -0.35631 -0.00000 0.00194 -0.00066 0.00127 -0.35504 D3 1.73132 -0.00000 0.00226 -0.00079 0.00148 1.73279 D4 0.82703 0.00001 0.00201 -0.00050 0.00151 0.82854 D5 3.00309 -0.00000 0.00177 -0.00063 0.00115 3.00424 D6 -1.19247 -0.00000 0.00210 -0.00075 0.00135 -1.19112 D7 -0.85599 0.00001 0.00209 -0.00038 0.00172 -0.85427 D8 1.32007 -0.00000 0.00186 -0.00050 0.00136 1.32143 D9 -2.87548 -0.00000 0.00219 -0.00063 0.00156 -2.87393 D10 2.97935 -0.00000 0.00193 0.00036 0.00229 2.98164 D11 -1.22294 0.00000 0.00239 0.00057 0.00296 -1.21998 D12 0.80102 0.00000 0.00210 0.00058 0.00268 0.80369 D13 -0.37984 -0.00000 0.00207 0.00033 0.00241 -0.37744 D14 1.70106 0.00000 0.00253 0.00054 0.00307 1.70413 D15 -2.55817 0.00000 0.00224 0.00055 0.00279 -2.55538 D16 1.29888 -0.00000 0.00177 0.00029 0.00207 1.30095 D17 -2.90340 0.00000 0.00223 0.00050 0.00273 -2.90067 D18 -0.87944 0.00000 0.00194 0.00051 0.00245 -0.87699 D19 -2.49523 -0.00000 -0.00019 -0.00111 -0.00130 -2.49653 D20 -0.32534 -0.00000 -0.00016 -0.00097 -0.00113 -0.32648 D21 1.76702 -0.00000 -0.00025 -0.00108 -0.00133 1.76569 D22 0.86360 0.00000 -0.00032 -0.00107 -0.00139 0.86221 D23 3.03348 0.00000 -0.00030 -0.00092 -0.00122 3.03226 D24 -1.15733 0.00000 -0.00038 -0.00104 -0.00142 -1.15875 D25 -0.81162 -0.00000 -0.00003 -0.00118 -0.00121 -0.81283 D26 1.35826 -0.00000 -0.00001 -0.00103 -0.00104 1.35722 D27 -2.83255 -0.00000 -0.00009 -0.00115 -0.00124 -2.83379 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004154 0.001800 NO RMS Displacement 0.001317 0.001200 NO Predicted change in Energy=-2.695289D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204330 -0.364794 0.127832 2 6 0 -0.045240 -0.067455 1.566688 3 1 0 0.987891 0.207077 1.795107 4 1 0 -0.731476 0.701601 1.923141 5 1 0 -0.249305 -1.005708 2.114836 6 6 0 -1.462851 -0.007249 -0.559993 7 1 0 -1.405251 -0.127566 -1.642587 8 1 0 -2.245242 -0.686241 -0.172801 9 1 0 -1.775874 1.008033 -0.304451 10 6 0 0.765588 -1.254725 -0.545223 11 1 0 0.962821 -0.910394 -1.563892 12 1 0 1.700464 -1.362185 0.006046 13 1 0 0.289572 -2.248072 -0.635688 14 17 0 1.327075 2.381971 -0.831868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477845 0.000000 3 H 2.127965 1.093117 0.000000 4 H 2.153652 1.090608 1.793647 0.000000 5 H 2.088295 1.105635 1.761740 1.784416 0.000000 6 C 1.478112 2.556562 3.405667 2.683902 3.102309 7 H 2.152411 3.486070 4.202006 3.722352 4.028097 8 H 2.087829 2.872060 3.888938 2.934377 3.052722 9 H 2.131027 2.766393 3.562033 2.479281 3.498359 10 C 1.478419 2.554843 2.768291 3.487297 2.857960 11 H 2.126464 3.395182 3.540091 4.198639 3.874451 12 H 2.153569 2.675708 2.484167 3.721397 2.894075 13 H 2.091325 3.117315 3.524794 4.036176 3.065818 14 Cl 3.288000 3.692696 3.427274 3.827708 4.758614 6 7 8 9 10 6 C 0.000000 7 H 1.090781 0.000000 8 H 1.105931 1.782686 0.000000 9 H 1.092741 1.793754 1.763010 0.000000 10 C 2.553890 2.680902 3.086579 3.411316 0.000000 11 H 2.776214 2.495352 3.503862 3.573094 1.093229 12 H 3.487522 3.726626 4.007179 4.218918 1.090614 13 H 2.845699 2.895310 3.013115 3.870143 1.105221 14 Cl 3.683202 3.797452 4.754970 3.434264 3.690934 11 12 13 14 11 H 0.000000 12 H 1.792467 0.000000 13 H 1.761877 1.785282 0.000000 14 Cl 3.392374 3.854896 4.748915 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4171672 1.6395619 1.6387593 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 207.3042276032 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.204330 -0.364794 0.127832 2 C 2 1.9255 1.100 -0.045240 -0.067455 1.566688 3 H 3 1.4430 1.100 0.987891 0.207077 1.795107 4 H 4 1.4430 1.100 -0.731476 0.701601 1.923141 5 H 5 1.4430 1.100 -0.249305 -1.005708 2.114836 6 C 6 1.9255 1.100 -1.462851 -0.007249 -0.559993 7 H 7 1.4430 1.100 -1.405251 -0.127566 -1.642587 8 H 8 1.4430 1.100 -2.245242 -0.686241 -0.172801 9 H 9 1.4430 1.100 -1.775874 1.008033 -0.304451 10 C 10 1.9255 1.100 0.765588 -1.254725 -0.545223 11 H 11 1.4430 1.100 0.962821 -0.910394 -1.563892 12 H 12 1.4430 1.100 1.700464 -1.362185 0.006046 13 H 13 1.4430 1.100 0.289572 -2.248072 -0.635688 14 Cl 14 1.9735 1.100 1.327075 2.381971 -0.831868 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.81D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512977/Gau-8567.chk" B after Tr= 0.000067 -0.000193 0.000024 Rot= 1.000000 -0.000048 0.000044 0.000032 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4443267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1208. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1216 401. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1208. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1196 1062. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -617.994325966 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008387539 0.015043035 -0.005258947 2 6 0.000009008 0.000004166 0.000003567 3 1 0.000002151 0.000023506 -0.000009744 4 1 -0.000000803 0.000008004 -0.000004129 5 1 0.000016277 0.000016212 0.000002479 6 6 -0.000012476 -0.000021306 0.000008664 7 1 -0.000008521 -0.000023739 0.000003554 8 1 0.000003341 -0.000021993 0.000011605 9 1 -0.000011421 -0.000017112 -0.000001267 10 6 0.000004752 0.000006291 0.000008363 11 1 -0.000002304 -0.000002423 -0.000004389 12 1 0.000011318 0.000017208 -0.000000680 13 1 0.000014368 -0.000000528 0.000009028 14 17 -0.008413229 -0.015031322 0.005231895 ------------------------------------------------------------------- Cartesian Forces: Max 0.015043035 RMS 0.003929136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018002634 RMS 0.002250330 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 51 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.89D-08 DEPred=-2.70D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.80D-03 DXMaxT set to 4.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00038 0.00071 0.00133 0.01584 0.01746 Eigenvalues --- 0.03491 0.04037 0.04642 0.04892 0.05429 Eigenvalues --- 0.05609 0.05910 0.14418 0.15436 0.15640 Eigenvalues --- 0.16037 0.16147 0.16256 0.16374 0.17237 Eigenvalues --- 0.17719 0.22904 0.23450 0.29273 0.29949 Eigenvalues --- 0.31647 0.33369 0.33769 0.34007 0.34292 Eigenvalues --- 0.34317 0.34414 0.34683 0.35040 0.37165 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.25015888D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22030 -0.28164 0.06134 Iteration 1 RMS(Cart)= 0.00017257 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79272 0.00000 0.00003 -0.00002 0.00000 2.79273 R2 2.79323 0.00000 0.00002 -0.00001 0.00000 2.79323 R3 2.79381 -0.00000 -0.00000 -0.00002 -0.00002 2.79378 R4 6.21342 -0.01800 0.00000 0.00000 0.00000 6.21342 R5 2.06569 -0.00000 -0.00000 -0.00001 -0.00001 2.06568 R6 2.06095 0.00000 -0.00000 0.00001 0.00001 2.06096 R7 2.08935 -0.00000 -0.00001 -0.00001 -0.00001 2.08933 R8 2.06128 0.00000 -0.00001 0.00002 0.00001 2.06129 R9 2.08991 -0.00000 -0.00001 0.00001 -0.00001 2.08990 R10 2.06498 -0.00000 0.00000 0.00000 0.00001 2.06499 R11 2.06590 0.00000 -0.00001 0.00003 0.00001 2.06592 R12 2.06096 0.00000 -0.00001 0.00002 0.00001 2.06097 R13 2.08856 0.00000 0.00000 0.00001 0.00001 2.08858 A1 2.08984 0.00000 -0.00002 0.00001 -0.00002 2.08983 A2 2.08717 -0.00000 0.00002 -0.00002 -0.00000 2.08717 A3 1.63681 -0.00000 0.00001 -0.00014 -0.00014 1.63667 A4 2.08558 -0.00000 0.00001 0.00000 0.00001 2.08559 A5 1.62949 0.00000 0.00003 0.00010 0.00012 1.62962 A6 1.63526 0.00000 -0.00003 0.00009 0.00006 1.63532 A7 1.93448 -0.00000 0.00001 -0.00000 0.00001 1.93449 A8 1.97399 -0.00000 -0.00002 -0.00000 -0.00002 1.97397 A9 1.86721 -0.00000 0.00002 -0.00002 -0.00001 1.86720 A10 1.92762 0.00000 -0.00003 0.00002 -0.00001 1.92761 A11 1.85872 0.00000 0.00003 0.00002 0.00005 1.85877 A12 1.89677 0.00000 -0.00001 -0.00001 -0.00001 1.89676 A13 1.97165 -0.00000 0.00001 -0.00002 -0.00001 1.97164 A14 1.86599 0.00000 0.00004 0.00001 0.00004 1.86603 A15 1.93888 -0.00000 -0.00004 -0.00001 -0.00005 1.93883 A16 1.89348 0.00000 0.00003 -0.00000 0.00002 1.89350 A17 1.92806 0.00000 -0.00002 0.00001 -0.00002 1.92804 A18 1.86075 0.00000 -0.00001 0.00003 0.00002 1.86077 A19 1.93154 0.00000 0.00003 -0.00001 0.00002 1.93156 A20 1.97313 -0.00000 0.00000 0.00000 0.00001 1.97313 A21 1.87101 -0.00000 -0.00002 -0.00000 -0.00002 1.87098 A22 1.92557 -0.00000 0.00000 0.00002 0.00002 1.92559 A23 1.85930 -0.00000 -0.00001 -0.00003 -0.00003 1.85927 A24 1.89865 0.00000 -0.00001 0.00001 -0.00000 1.89865 D1 -2.53074 -0.00000 -0.00002 -0.00014 -0.00015 -2.53089 D2 -0.35504 -0.00000 -0.00006 -0.00012 -0.00018 -0.35521 D3 1.73279 -0.00000 -0.00007 -0.00014 -0.00021 1.73258 D4 0.82854 0.00000 -0.00002 -0.00009 -0.00011 0.82843 D5 3.00424 -0.00000 -0.00006 -0.00007 -0.00013 3.00411 D6 -1.19112 -0.00000 -0.00007 -0.00010 -0.00017 -1.19128 D7 -0.85427 0.00000 0.00001 -0.00011 -0.00009 -0.85436 D8 1.32143 0.00000 -0.00003 -0.00009 -0.00011 1.32132 D9 -2.87393 0.00000 -0.00004 -0.00011 -0.00015 -2.87408 D10 2.98164 -0.00000 0.00017 0.00009 0.00026 2.98189 D11 -1.21998 -0.00000 0.00023 0.00007 0.00031 -1.21967 D12 0.80369 0.00000 0.00022 0.00010 0.00033 0.80402 D13 -0.37744 -0.00000 0.00017 0.00004 0.00021 -0.37723 D14 1.70413 -0.00000 0.00024 0.00002 0.00026 1.70439 D15 -2.55538 0.00000 0.00022 0.00006 0.00028 -2.55510 D16 1.30095 0.00000 0.00015 0.00020 0.00034 1.30129 D17 -2.90067 0.00000 0.00021 0.00018 0.00039 -2.90027 D18 -0.87699 0.00000 0.00020 0.00021 0.00042 -0.87658 D19 -2.49653 -0.00000 -0.00025 0.00009 -0.00017 -2.49670 D20 -0.32648 0.00000 -0.00022 0.00011 -0.00011 -0.32659 D21 1.76569 0.00000 -0.00025 0.00012 -0.00013 1.76557 D22 0.86221 0.00000 -0.00025 0.00013 -0.00012 0.86209 D23 3.03226 0.00000 -0.00022 0.00015 -0.00006 3.03220 D24 -1.15875 0.00000 -0.00025 0.00017 -0.00008 -1.15883 D25 -0.81283 -0.00000 -0.00026 -0.00003 -0.00029 -0.81312 D26 1.35722 -0.00000 -0.00023 -0.00001 -0.00024 1.35698 D27 -2.83379 -0.00000 -0.00026 0.00000 -0.00025 -2.83404 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000720 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-1.667212D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4778 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4781 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4784 -DE/DX = 0.0 ! ! R4 R(1,14) 3.288 -DE/DX = -0.018 ! ! R5 R(2,3) 1.0931 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0906 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1056 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1059 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0927 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0932 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0906 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7391 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.586 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.7821 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.4949 -DE/DX = 0.0 ! ! A5 A(6,1,14) 93.3631 -DE/DX = 0.0 ! ! A6 A(10,1,14) 93.6937 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8377 -DE/DX = 0.0 ! ! A8 A(1,2,4) 113.1013 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.9831 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.4444 -DE/DX = 0.0 ! ! A11 A(3,2,5) 106.4971 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.6771 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.9673 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.9131 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.0895 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.4884 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.4695 -DE/DX = 0.0 ! ! A18 A(8,6,9) 106.6131 -DE/DX = 0.0 ! ! A19 A(1,10,11) 110.6691 -DE/DX = 0.0 ! ! A20 A(1,10,12) 113.0518 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.2008 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3269 -DE/DX = 0.0 ! ! A23 A(11,10,13) 106.5301 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.7845 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -145.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -20.3421 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 99.2817 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 47.4716 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 172.1301 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -68.2461 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -48.9461 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 75.7124 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -164.6638 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 170.8352 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -69.8996 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 46.0483 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -21.6256 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 97.6396 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -146.4125 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 74.5389 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -166.1959 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -50.248 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -143.0405 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -18.7057 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 101.1668 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 49.401 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 173.7359 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -66.3916 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -46.5717 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 77.7631 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -162.3644 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -618.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.060930 -0.060610 -0.060032 -0.059235 -0.058257 R1 1.526607 1.525159 1.523043 1.521234 1.519498 R2 1.526576 1.525122 1.523001 1.521188 1.519454 R3 1.526628 1.525188 1.523041 1.521232 1.519498 R4 1.888000 1.916000 1.944000 1.972000 2.000000 R5 1.093691 1.093637 1.093487 1.093341 1.093192 R6 1.093698 1.093643 1.093489 1.093342 1.093193 R7 1.097776 1.097827 1.098106 1.098410 1.098693 R8 1.093686 1.093628 1.093472 1.093323 1.093174 R9 1.097775 1.097824 1.098087 1.098384 1.098662 R10 1.093679 1.093622 1.093471 1.093323 1.093174 R11 1.093701 1.093647 1.093496 1.093350 1.093203 R12 1.093688 1.093632 1.093479 1.093331 1.093182 R13 1.097762 1.097811 1.098072 1.098373 1.098654 A1 112.088025 112.420228 112.749420 113.067343 113.379250 A2 112.097271 112.431525 112.761166 113.079862 113.391467 A3 106.701819 106.322886 105.943321 105.568887 105.194955 A4 112.102461 112.438235 112.771799 113.091831 113.403711 A5 106.693989 106.315253 105.934246 105.558391 105.183935 A6 106.699535 106.322434 105.938606 105.564735 105.192547 A7 111.240815 111.296328 111.341922 111.388661 111.429737 A8 111.237022 111.291999 111.334508 111.381078 111.422435 A9 109.057287 108.894327 108.799470 108.691439 108.581027 A10 108.679634 108.691003 108.752121 108.805154 108.858950 A11 108.269700 108.290740 108.262400 108.242004 108.228003 A12 108.264313 108.283421 108.253322 108.231418 108.215975 A13 111.239577 111.295082 111.340547 111.387275 111.428470 A14 109.062420 108.900268 108.803808 108.696628 108.586844 A15 111.230598 111.284637 111.328868 111.374888 111.415855 A16 108.270544 108.290866 108.261525 108.239953 108.224308 A17 108.679491 108.691135 108.753231 108.806601 108.860817 A18 108.266395 108.286111 108.255987 108.234635 108.220049 A19 111.238993 111.295349 111.340228 111.387922 111.430026 A20 111.232125 111.287026 111.330711 111.377268 111.419132 A21 109.069982 108.908896 108.812208 108.704159 108.592414 A22 108.679764 108.691510 108.754572 108.808191 108.862657 A23 108.266828 108.285785 108.256639 108.235013 108.220229 A24 108.261003 108.279069 108.249181 108.226927 108.211323 D1 -177.158434 -176.706780 -176.274438 -175.830375 -175.375849 D2 -55.845720 -55.302976 -54.731077 -54.153724 -53.572142 D3 63.493426 63.989279 64.489384 64.999127 65.516393 D4 55.755098 55.194627 54.594868 54.015337 53.439683 D5 177.067811 176.598431 176.138229 175.691988 175.243390 D6 -63.593042 -64.109314 -64.641310 -65.155161 -65.668075 D7 -60.707494 -60.763371 -60.845432 -60.914483 -60.976255 D8 60.605220 60.640433 60.697929 60.762168 60.827452 D9 179.944366 179.932688 179.918390 179.915019 179.915987 D10 177.113966 176.652610 176.208181 175.763268 175.312164 D11 -63.534326 -64.040258 -64.554789 -65.066295 -65.581694 D12 55.806730 55.254615 54.668296 54.090076 53.511591 D13 -55.802354 -55.252331 -54.666611 -54.088492 -53.509423 D14 63.549354 64.054801 64.570419 65.081945 65.596719 D15 -177.109590 -176.650326 -176.206495 -175.761683 -175.309997 D16 60.658305 60.704608 60.773724 60.841083 60.905976 D17 -179.989987 -179.988260 -179.989246 -179.988480 -179.987882 D18 -60.648930 -60.693387 -60.766160 -60.832108 -60.894597 D19 -177.170270 -176.726514 -176.295901 -175.859141 -175.409413 D20 -55.862034 -55.326197 -54.753235 -54.181787 -53.603068 D21 63.478135 63.966952 64.467932 64.971321 65.484987 D22 55.751016 55.184375 54.584948 53.998942 53.418214 D23 177.059252 176.584692 176.127614 175.676296 175.224559 D24 -63.600580 -64.122159 -64.651219 -65.170596 -65.687386 D25 -60.706301 -60.768244 -60.852770 -60.926833 -60.992035 D26 60.601935 60.632073 60.689896 60.750522 60.814310 D27 179.942103 179.925222 179.911063 179.903629 179.902365 6 7 8 9 10 Eigenvalues -- -0.057128 -0.055873 -0.054515 -0.053075 -0.051568 R1 1.517801 1.516143 1.514520 1.512935 1.511386 R2 1.517760 1.516104 1.514486 1.512905 1.511362 R3 1.517799 1.516139 1.514514 1.512926 1.511375 R4 2.028000 2.056000 2.084000 2.112000 2.140000 R5 1.093047 1.092906 1.092769 1.092635 1.092507 R6 1.093047 1.092905 1.092768 1.092634 1.092505 R7 1.098974 1.099256 1.099538 1.099821 1.100104 R8 1.093028 1.092887 1.092750 1.092618 1.092491 R9 1.098938 1.099216 1.099497 1.099780 1.100063 R10 1.093028 1.092885 1.092747 1.092613 1.092484 R11 1.093058 1.092918 1.092783 1.092651 1.092525 R12 1.093036 1.092893 1.092755 1.092622 1.092495 R13 1.098934 1.099218 1.099504 1.099791 1.100079 A1 113.684026 113.981003 114.269649 114.549628 114.820938 A2 113.696139 113.993978 114.284475 114.567064 114.840933 A3 104.821730 104.449875 104.080395 103.714137 103.351556 A4 113.707105 114.001667 114.286970 114.562948 114.829736 A5 104.811795 104.442134 104.075352 103.711550 103.350829 A6 104.822409 104.454638 104.089801 103.728441 103.371253 A7 111.468162 111.505259 111.541228 111.576313 111.610244 A8 111.460680 111.497072 111.531780 111.564960 111.596773 A9 108.473101 108.368614 108.267115 108.168343 108.072375 A10 108.913530 108.968097 109.022707 109.077391 109.131980 A11 108.215192 108.202127 108.188812 108.175032 108.160972 A12 108.201749 108.187311 108.172685 108.157914 108.143041 A13 111.467196 111.504670 111.540991 111.576182 111.610116 A14 108.478420 108.372292 108.268280 108.166315 108.066702 A15 111.454375 111.491773 111.528193 111.563700 111.598327 A16 108.209416 108.193905 108.177898 108.161610 108.145168 A17 108.916105 108.971569 109.027119 109.082677 109.138061 A18 108.207076 108.194370 108.181842 108.169345 108.156743 A19 111.469013 111.506177 111.541589 111.575502 111.608255 A20 111.458734 111.497427 111.535329 111.572480 111.608680 A21 108.481908 108.373858 108.268285 108.165132 108.064490 A22 108.918146 108.973700 109.029174 109.084432 109.139337 A23 108.206959 108.193606 108.180067 108.166214 108.151931 A24 108.197231 108.183196 108.169265 108.155467 108.141836 D1 -174.918463 -174.460758 -174.003122 -173.547382 -173.091276 D2 -52.990385 -52.410235 -51.831771 -51.256515 -50.682525 D3 66.035057 66.552946 67.069834 67.584179 68.098127 D4 52.861769 52.280327 51.697024 51.111618 50.527743 D5 174.789847 174.330850 173.868376 173.402484 172.936494 D6 -66.184711 -66.705969 -67.230020 -67.756821 -68.282853 D7 -61.037615 -61.100739 -61.165076 -61.231856 -61.298292 D8 60.890463 60.949784 61.006275 61.059011 61.110458 D9 179.915904 179.912965 179.907880 179.899705 179.891111 D10 174.855741 174.393497 173.925547 173.451824 172.970895 D11 -66.102090 -66.628338 -67.160224 -67.697578 -68.241553 D12 52.929500 52.342689 51.751234 51.155122 50.553244 D13 -52.929797 -52.351225 -51.775752 -51.205317 -50.643186 D14 66.112372 66.626939 67.138476 67.645282 68.144365 D15 -174.856038 -174.402034 -173.950066 -173.502019 -173.060838 D16 60.968959 61.028862 61.084498 61.134760 61.177480 D17 -179.988872 -179.992974 179.998727 179.985359 179.965032 D18 -60.957283 -61.021946 -61.089815 -61.161941 -61.240171 D19 -174.949763 -174.480419 -174.002624 -173.520070 -173.038645 D20 -53.016520 -52.421768 -51.820131 -51.215285 -50.613219 D21 66.007785 66.539890 67.080123 67.624830 68.168002 D22 52.841634 52.270441 51.705529 51.144945 50.584253 D23 174.774877 174.329091 173.888022 173.449729 173.009679 D24 -66.200818 -66.709250 -67.211723 -67.710155 -68.209100 D25 -61.050784 -61.102193 -61.146122 -61.185095 -61.224294 D26 60.882459 60.956458 61.036371 61.119689 61.201132 D27 179.906764 179.918116 179.936626 179.959805 179.982353 11 12 13 14 15 Eigenvalues -- -0.050010 -0.048412 -0.046785 -0.045138 -0.043478 R1 1.509876 1.508404 1.506971 1.505580 1.504229 R2 1.509856 1.508388 1.506958 1.505568 1.504220 R3 1.509863 1.508388 1.506954 1.505560 1.504209 R4 2.168000 2.196000 2.224000 2.252000 2.280000 R5 1.092383 1.092265 1.092152 1.092044 1.091943 R6 1.092381 1.092262 1.092149 1.092040 1.091937 R7 1.100385 1.100664 1.100940 1.101213 1.101482 R8 1.092368 1.092250 1.092136 1.092029 1.091927 R9 1.100346 1.100628 1.100906 1.101180 1.101450 R10 1.092359 1.092240 1.092126 1.092019 1.091917 R11 1.092403 1.092287 1.092176 1.092070 1.091969 R12 1.092373 1.092256 1.092143 1.092036 1.091934 R13 1.100365 1.100651 1.100933 1.101212 1.101485 A1 115.083633 115.337593 115.582484 115.818677 116.046070 A2 115.105487 115.360167 115.604698 115.839295 116.063859 A3 102.993074 102.639251 102.290385 101.946096 101.606827 A4 115.087606 115.336764 115.577006 115.808207 116.030188 A5 102.993292 102.639448 102.290562 101.947029 101.609399 A6 103.018528 102.670390 102.327095 101.988751 101.655793 A7 111.642994 111.674616 111.705098 111.734283 111.762240 A8 111.627319 111.656868 111.685580 111.713562 111.740977 A9 107.979361 107.889116 107.801655 107.717438 107.636452 A10 109.186357 109.240402 109.294068 109.347089 109.399482 A11 108.146541 108.131729 108.116616 108.101099 108.085122 A12 108.128061 108.112974 108.097589 108.081889 108.065694 A13 111.642598 111.673544 111.703052 111.730965 111.757493 A14 107.969922 107.876300 107.785959 107.699348 107.616744 A15 111.632056 111.664907 111.697007 111.728428 111.759207 A16 108.128609 108.111974 108.095117 108.078083 108.060399 A17 109.193080 109.247580 109.301399 109.354238 109.406075 A18 108.143949 108.130833 108.117366 108.103472 108.089114 A19 111.640182 111.671524 111.702334 111.732510 111.762000 A20 111.643704 111.677225 111.709159 111.739539 111.768508 A21 107.966420 107.871239 107.779150 107.690606 107.606115 A22 109.193912 109.248075 109.301910 109.355296 109.408110 A23 108.137175 108.122026 108.106484 108.090499 108.073947 A24 108.128229 108.114429 108.100191 108.085315 108.069459 D1 -172.635798 -172.182325 -171.730992 -171.282191 -170.838401 D2 -50.110910 -49.542993 -48.978877 -48.419357 -47.866736 D3 68.610714 69.120661 69.627732 70.131462 70.629407 D4 49.945409 49.364660 48.787574 48.214462 47.644772 D5 172.470297 172.003993 171.539688 171.077296 170.616436 D6 -68.808079 -69.332353 -69.853702 -70.371885 -70.887420 D7 -61.364847 -61.431876 -61.497840 -61.562596 -61.627614 D8 61.160040 61.207456 61.254275 61.300238 61.344051 D9 179.881665 179.871110 179.860884 179.851057 179.840194 D10 172.483096 171.988020 171.489184 170.985184 170.480549 D11 -68.791582 -69.347860 -69.906913 -70.469901 -71.032576 D12 49.946351 49.334306 48.720697 48.104591 47.490384 D13 -50.090417 -49.549143 -49.018050 -48.499072 -47.989544 D14 68.634905 69.114977 69.585854 70.045843 70.497331 D15 -172.627162 -172.202856 -171.786537 -171.379665 -170.979710 D16 61.212275 61.237687 61.256136 61.266140 61.271278 D17 179.937597 179.901808 179.860040 179.811054 179.758153 D18 -61.324471 -61.416026 -61.512351 -61.614454 -61.718887 D19 -172.564366 -172.098482 -171.641980 -171.192352 -170.747582 D20 -50.019861 -49.436644 -48.864487 -48.301111 -47.744613 D21 68.703439 69.229452 69.744903 70.252137 70.753041 D22 50.018551 49.448156 48.874345 48.300127 47.729423 D23 172.563056 172.109994 171.651837 171.191369 170.732392 D24 -68.713645 -69.223910 -69.738772 -70.255383 -70.769954 D25 -61.269186 -61.320364 -61.378249 -61.440456 -61.504046 D26 61.275319 61.341474 61.399243 61.450786 61.498923 D27 -180.001382 -179.992430 -179.991366 180.004034 179.996577 16 17 18 19 20 Eigenvalues -- -0.041811 -0.040144 -0.038481 -0.036825 -0.035180 R1 1.502919 1.501650 1.500421 1.499232 1.498083 R2 1.502913 1.501648 1.500424 1.499241 1.498097 R3 1.502901 1.501635 1.500411 1.499227 1.498083 R4 2.308000 2.336000 2.364000 2.392000 2.420000 R5 1.091847 1.091757 1.091672 1.091593 1.091519 R6 1.091840 1.091747 1.091660 1.091578 1.091502 R7 1.101745 1.102002 1.102251 1.102490 1.102720 R8 1.091831 1.091740 1.091655 1.091576 1.091503 R9 1.101714 1.101973 1.102226 1.102474 1.102717 R10 1.091822 1.091732 1.091648 1.091569 1.091496 R11 1.091874 1.091784 1.091699 1.091620 1.091545 R12 1.091838 1.091750 1.091669 1.091595 1.091527 R13 1.101753 1.102015 1.102271 1.102517 1.102753 A1 116.264838 116.474938 116.676376 116.869563 117.054645 A2 116.278353 116.482969 116.678077 116.864532 117.042827 A3 101.273088 100.945233 100.623219 100.305874 99.992933 A4 116.243194 116.447663 116.644155 116.833282 117.014943 A5 101.276994 100.949219 100.625571 100.305706 99.990382 A6 101.328778 101.008072 100.693791 100.385387 100.082405 A7 111.789082 111.814948 111.839952 111.863767 111.886304 A8 111.768009 111.794710 111.821001 111.846347 111.870340 A9 107.558475 107.483662 107.412455 107.345867 107.284278 A10 109.451264 109.502371 109.552707 109.601905 109.649838 A11 108.068675 108.051790 108.034352 108.016279 107.997494 A12 108.048918 108.031248 108.012425 107.992834 107.972858 A13 111.782465 111.805970 111.827985 111.848174 111.866482 A14 107.538497 107.464696 107.395727 107.331968 107.273294 A15 111.789096 111.817837 111.844840 111.869759 111.892466 A16 108.042255 108.023694 108.004821 107.986247 107.968175 A17 109.456738 109.506240 109.554515 109.601483 109.647163 A18 108.074402 108.059393 108.044342 108.029098 108.013792 A19 111.790951 111.819387 111.847159 111.873948 111.899375 A20 111.796228 111.822692 111.847822 111.871619 111.893932 A21 107.525490 107.448810 107.376386 107.308775 107.246439 A22 109.460352 109.511880 109.562447 109.611714 109.659444 A23 108.056765 108.038920 108.020422 108.001340 107.981865 A24 108.052562 108.034727 108.016151 107.996924 107.977233 D1 -170.401172 -169.971713 -169.550040 -169.132836 -168.719195 D2 -47.322341 -46.787334 -46.261844 -45.743690 -45.232525 D3 71.120104 71.602125 72.075257 72.542473 73.004586 D4 47.077787 46.512823 45.949817 45.390422 44.836096 D5 170.156618 169.697202 169.238013 168.779567 168.322766 D6 -71.400937 -71.913339 -72.424886 -72.934270 -73.440123 D7 -61.694734 -61.765533 -61.840493 -61.917094 -61.993505 D8 61.384097 61.418846 61.447703 61.472051 61.493166 D9 179.826542 179.808305 179.784804 179.758214 179.730276 D10 169.976952 169.478798 168.993537 168.520645 168.062607 D11 -71.592911 -72.146347 -72.685077 -73.208842 -73.715019 D12 46.880306 46.278892 45.694162 45.126229 44.577723 D13 -47.488710 -46.992743 -46.494174 -45.991733 -45.483250 D14 70.941427 71.382112 71.827212 72.278780 72.739123 D15 -170.585356 -170.192649 -169.793549 -169.386149 -168.968134 D16 61.272814 61.274962 61.285371 61.304805 61.335421 D17 179.702951 179.649817 179.606757 179.575318 179.557795 D18 -61.823832 -61.924944 -62.014004 -62.089612 -62.149463 D19 -170.309327 -169.877513 -169.452403 -169.033098 -168.618830 D20 -47.196439 -46.656705 -46.126183 -45.604675 -45.092142 D21 71.246070 71.731281 72.208292 72.677759 73.140146 D22 47.161448 46.596986 46.035918 45.477528 44.923027 D23 170.274336 169.817793 169.362138 168.905951 168.449716 D24 -71.283155 -71.794221 -72.303388 -72.811615 -73.317997 D25 -61.569579 -61.636097 -61.703536 -61.772231 -61.841673 D26 61.543309 61.584711 61.622684 61.656192 61.685016 D27 179.985818 179.972697 179.957158 179.938626 179.917303 21 22 23 24 25 Eigenvalues -- -0.033548 -0.031930 -0.030329 -0.028747 -0.027183 R1 1.496974 1.495903 1.494871 1.493878 1.492925 R2 1.496994 1.495931 1.494909 1.493929 1.492988 R3 1.496978 1.495911 1.494881 1.493890 1.492935 R4 2.448000 2.476000 2.504000 2.532000 2.560000 R5 1.091450 1.091386 1.091326 1.091270 1.091217 R6 1.091432 1.091368 1.091311 1.091260 1.091217 R7 1.102939 1.103150 1.103353 1.103553 1.103751 R8 1.091437 1.091377 1.091323 1.091275 1.091231 R9 1.102955 1.103185 1.103408 1.103623 1.103830 R10 1.091428 1.091365 1.091309 1.091258 1.091213 R11 1.091476 1.091411 1.091352 1.091298 1.091247 R12 1.091463 1.091402 1.091344 1.091290 1.091238 R13 1.102976 1.103186 1.103382 1.103569 1.103748 A1 117.231856 117.401024 117.561324 117.712028 117.852793 A2 117.213879 117.378262 117.535979 117.687035 117.831470 A3 99.683814 99.379072 99.080356 98.789091 98.506106 A4 117.188758 117.354122 117.510025 117.656019 117.792689 A5 99.680651 99.378444 99.087202 98.809617 98.546424 A6 99.784010 99.489094 99.197200 98.908106 98.621702 A7 111.907424 111.927139 111.945668 111.963275 111.980296 A8 111.892272 111.911852 111.929062 111.944244 111.957704 A9 107.228062 107.176930 107.130069 107.086386 107.045121 A10 109.696308 109.741301 109.784845 109.826993 109.867667 A11 107.978095 107.958186 107.938082 107.918167 107.898946 A12 107.953168 107.934300 107.916546 107.899946 107.884176 A13 111.882775 111.897419 111.911507 111.926005 111.941637 A14 107.219359 107.169467 107.122276 107.076951 107.033454 A15 111.913256 111.932751 111.951818 111.971037 111.990093 A16 107.950926 107.934206 107.917246 107.899233 107.879610 A17 109.691479 109.734526 109.776605 109.817987 109.858635 A18 107.998388 107.982748 107.966580 107.949594 107.931983 A19 111.923057 111.944674 111.964019 111.981097 111.995884 A20 111.914840 111.934485 111.953285 111.971765 111.989831 A21 107.189715 107.138537 107.092114 107.049381 107.009716 A22 109.705482 109.749742 109.792352 109.833502 109.873206 A23 107.962233 107.942654 107.923157 107.903511 107.883595 A24 107.957023 107.936460 107.915983 107.896154 107.877860 D1 -168.308335 -167.900710 -167.497996 -167.102553 -166.715406 D2 -44.728483 -44.232274 -43.745419 -43.269775 -42.806004 D3 73.462110 73.914640 74.360498 74.797390 75.223963 D4 44.287851 43.747225 43.217939 42.702226 42.200935 D5 167.867704 167.415661 166.970516 166.535004 166.110338 D6 -73.941703 -74.437425 -74.923567 -75.397831 -75.859696 D7 -62.067834 -62.137871 -62.200431 -62.253962 -62.298086 D8 61.512019 61.530565 61.552146 61.578816 61.611316 D9 179.702612 179.677479 179.658063 179.645981 179.641283 D10 167.613011 167.167674 166.728599 166.299584 165.888810 D11 -74.209923 -74.698325 -75.179372 -75.650235 -76.103027 D12 44.042244 43.514770 42.995454 42.486577 41.996058 D13 -44.974921 -44.472560 -43.979302 -43.495880 -43.016234 D14 73.202144 73.661441 74.112727 74.554301 74.991930 D15 -168.545688 -168.125464 -167.712447 -167.308887 -166.908985 D16 61.370656 61.404468 61.435036 61.462982 61.495022 D17 179.547722 179.538469 179.527065 179.513164 179.503186 D18 -62.200111 -62.248436 -62.298109 -62.350025 -62.397729 D19 -168.207210 -167.793706 -167.373081 -166.940978 -166.498756 D20 -44.586656 -44.083958 -43.578513 -43.065338 -42.545883 D21 73.597567 74.054518 74.516811 74.989743 75.472494 D22 44.374811 43.839262 43.326968 42.846974 42.400069 D23 167.995365 167.549010 167.121537 166.722615 166.352942 D24 -73.820412 -74.312513 -74.783139 -75.222305 -75.628680 D25 -61.910203 -61.972988 -62.023025 -62.054319 -62.067214 D26 61.710351 61.736760 61.771543 61.821322 61.885659 D27 179.894574 179.875237 179.866868 179.876402 179.904037 26 27 28 29 30 Eigenvalues -- -0.025640 -0.024118 -0.022617 -0.021138 -0.019680 R1 1.492013 1.491141 1.490309 1.489510 1.488744 R2 1.492086 1.491220 1.490391 1.489596 1.488835 R3 1.492016 1.491132 1.490285 1.489477 1.488712 R4 2.588000 2.616000 2.644000 2.672000 2.700000 R5 1.091168 1.091122 1.091082 1.091047 1.091019 R6 1.091180 1.091148 1.091121 1.091097 1.091075 R7 1.103946 1.104138 1.104323 1.104500 1.104669 R8 1.091190 1.091153 1.091118 1.091087 1.091059 R9 1.104027 1.104216 1.104396 1.104568 1.104732 R10 1.091174 1.091141 1.091113 1.091090 1.091070 R11 1.091201 1.091159 1.091120 1.091084 1.091053 R12 1.091190 1.091146 1.091107 1.091072 1.091042 R13 1.103921 1.104091 1.104257 1.104417 1.104572 A1 117.983537 118.105257 118.219865 118.328463 118.431811 A2 117.968640 118.098772 118.221500 118.336926 118.445161 A3 98.232897 97.970225 97.718565 97.478899 97.252096 A4 117.921253 118.042752 118.157134 118.263482 118.360917 A5 98.296163 98.055524 97.821771 97.594528 97.374269 A6 98.339122 98.060408 97.786655 97.518635 97.257191 A7 111.996822 112.012827 112.027586 112.041004 112.053168 A8 111.969739 111.981020 111.992042 112.003225 112.015464 A9 107.005844 106.968666 106.934220 106.902186 106.872156 A10 109.906806 109.944328 109.980229 110.014950 110.049140 A11 107.880876 107.863679 107.847048 107.830232 107.812555 A12 107.868879 107.853621 107.838326 107.823254 107.807728 A13 111.958356 111.975211 111.990857 112.004155 112.014509 A14 106.992033 106.953358 106.917588 106.884219 106.853020 A15 112.008499 112.025847 112.042643 112.059830 112.078180 A16 107.858857 107.837861 107.817178 107.796909 107.776803 A17 109.898498 109.937356 109.975226 110.012328 110.048603 A18 107.913655 107.894758 107.875477 107.856207 107.837319 A19 112.008652 112.019292 112.027760 112.034017 112.038242 A20 112.007373 112.024200 112.040337 112.056489 112.073670 A21 106.972526 106.938210 106.906767 106.877973 106.851205 A22 109.911840 109.949324 109.985685 110.020820 110.054796 A23 107.863493 107.843366 107.823837 107.804959 107.786264 A24 107.861050 107.845585 107.830852 107.816423 107.802036 D1 -166.336450 -165.960818 -165.581419 -165.196997 -164.807788 D2 -42.353805 -41.907944 -41.461518 -41.012456 -40.559389 D3 75.639981 76.050601 76.463299 76.880494 77.302977 D4 41.715605 41.248807 40.806949 40.393430 40.010986 D5 165.698250 165.301682 164.926849 164.577972 164.259385 D6 -76.307964 -76.739774 -77.148334 -77.529078 -77.878249 D7 -62.333387 -62.357966 -62.366989 -62.358670 -62.331912 D8 61.649258 61.694908 61.752912 61.825871 61.916487 D9 179.643044 179.653453 179.677729 179.718821 179.778853 D10 165.503070 165.139538 164.786203 164.428964 164.060911 D11 -76.530252 -76.933780 -77.325606 -77.720650 -78.126599 D12 41.531162 41.090385 40.662341 40.232801 39.794814 D13 -42.535594 -42.054732 -41.585055 -41.142532 -40.736805 D14 75.431084 75.871949 76.303136 76.707854 77.075685 D15 -166.507502 -166.103886 -165.708917 -165.338696 -165.002903 D16 61.536906 61.586404 61.631889 61.657947 61.656109 D17 179.503584 179.513085 179.520080 179.508333 179.468599 D18 -62.435002 -62.462750 -62.491973 -62.538216 -62.609988 D19 -166.051767 -165.607107 -165.166927 -164.731316 -164.294235 D20 -42.024898 -41.509833 -41.002835 -40.503635 -40.005203 D21 75.959825 76.444251 76.922891 77.395750 77.869717 D22 41.982684 41.585384 41.204766 40.842364 40.506822 D23 166.009553 165.682658 165.368858 165.070045 164.795854 D24 -76.005725 -76.363258 -76.705416 -77.030570 -77.329226 D25 -62.064738 -62.052903 -62.032655 -62.002348 -61.954302 D26 61.962131 62.044372 62.131438 62.225333 62.334730 D27 179.946853 -180.001544 -179.942836 -179.875282 -179.790350 31 32 33 34 35 Eigenvalues -- -0.018245 -0.016832 -0.015442 -0.014074 -0.012727 R1 1.488007 1.487295 1.486611 1.485956 1.485331 R2 1.488108 1.487415 1.486755 1.486128 1.485530 R3 1.487988 1.487301 1.486650 1.486032 1.485449 R4 2.728000 2.756000 2.784000 2.812000 2.840000 R5 1.090995 1.090975 1.090959 1.090952 1.090953 R6 1.091053 1.091034 1.091016 1.091000 1.090987 R7 1.104832 1.104991 1.105145 1.105291 1.105426 R8 1.091035 1.091016 1.091000 1.090986 1.090976 R9 1.104886 1.105030 1.105162 1.105286 1.105405 R10 1.091054 1.091040 1.091028 1.091016 1.091006 R11 1.091026 1.091005 1.090990 1.090982 1.090978 R12 1.091017 1.090997 1.090985 1.090977 1.090973 R13 1.104723 1.104867 1.105005 1.105136 1.105260 A1 118.530900 118.626474 118.718848 118.808071 118.894319 A2 118.546874 118.642011 118.730099 118.810545 118.881242 A3 97.037590 96.835183 96.645779 96.468852 96.300583 A4 118.449904 118.531825 118.608322 118.681131 118.751327 A5 97.159228 96.945622 96.729119 96.508734 96.289596 A6 97.001944 96.753897 96.514565 96.284039 96.064943 A7 112.064467 112.074394 112.082375 112.087649 112.089824 A8 112.029385 112.045398 112.063914 112.084293 112.106400 A9 106.843754 106.816843 106.791318 106.768005 106.747408 A10 110.083451 110.117922 110.152746 110.187326 110.220689 A11 107.793307 107.772117 107.748590 107.723678 107.696963 A12 107.791027 107.773724 107.756286 107.739102 107.723721 A13 112.021487 112.025549 112.027312 112.027952 112.028893 A14 106.825123 106.801394 106.782014 106.766321 106.752422 A15 112.097271 112.115798 112.132829 112.148342 112.163287 A16 107.756655 107.736974 107.718112 107.700016 107.682053 A17 110.083313 110.116108 110.147125 110.176740 110.205491 A18 107.819608 107.803004 107.787183 107.771219 107.754500 A19 112.040643 112.041179 112.040444 112.039849 112.042418 A20 112.092420 112.112761 112.134005 112.154062 112.170339 A21 106.826334 106.803590 106.783003 106.765046 106.749493 A22 110.087620 110.119156 110.149269 110.177561 110.204044 A23 107.766952 107.746224 107.723165 107.698481 107.674164 A24 107.787810 107.774480 107.763185 107.753922 107.744461 D1 -164.413838 -164.014680 -163.608923 -163.189672 -162.757704 D2 -40.100725 -39.636016 -39.163735 -38.678860 -38.183869 D3 77.731576 78.167574 78.613220 79.074159 79.550024 D4 39.656996 39.328776 39.025604 38.752748 38.513746 D5 163.970109 163.707441 163.470792 163.263561 163.087581 D6 -78.197590 -78.488969 -78.752253 -78.983421 -79.178526 D7 -62.288833 -62.233256 -62.168182 -62.088114 -61.990005 D8 62.024280 62.145408 62.277006 62.422699 62.583830 D9 179.856581 179.948998 -179.946039 -179.824282 -179.682276 D10 163.684374 163.303662 162.923840 162.543781 162.166482 D11 -78.540908 -78.957857 -79.371503 -79.782795 -80.189886 D12 39.352351 38.910853 38.475466 38.043693 37.615993 D13 -40.362955 -40.013898 -39.682942 -39.370062 -39.077165 D14 77.411762 77.724583 78.021716 78.303362 78.566468 D15 -164.694978 -164.406707 -164.131315 -163.870151 -163.627654 D16 61.630087 61.586404 61.531489 61.465365 61.392411 D17 179.404805 179.324884 179.236147 179.138789 179.036043 D18 -62.701936 -62.806405 -62.916884 -63.034724 -63.158078 D19 -163.846440 -163.381537 -162.909592 -162.460637 -162.075182 D20 -39.497722 -38.974994 -38.447347 -37.945863 -37.510708 D21 78.354970 78.858751 79.371750 79.862010 80.285082 D22 40.204766 39.939680 39.699757 39.453753 39.165659 D23 164.553484 164.346223 164.162002 163.968528 163.730133 D24 -77.593824 -77.820033 -78.018902 -78.223599 -78.474076 D25 -61.879883 -61.772263 -61.639587 -61.512470 -61.434662 D26 62.468835 62.634279 62.822659 63.002305 63.129812 D27 -179.678474 -179.531976 -179.358245 -179.189822 -179.074397 36 37 38 39 40 Eigenvalues -- -0.011402 -0.010099 -0.008818 -0.007560 -0.006325 R1 1.484740 1.484188 1.483676 1.483199 1.482756 R2 1.484954 1.484396 1.483862 1.483360 1.482889 R3 1.484901 1.484383 1.483886 1.483406 1.482942 R4 2.868000 2.896000 2.924000 2.952000 2.980000 R5 1.090962 1.090978 1.090995 1.091010 1.091023 R6 1.090977 1.090967 1.090960 1.090959 1.090967 R7 1.105547 1.105657 1.105759 1.105853 1.105938 R8 1.090970 1.090972 1.090981 1.090993 1.091005 R9 1.105522 1.105636 1.105744 1.105844 1.105939 R10 1.090997 1.090990 1.090987 1.090989 1.090999 R11 1.090975 1.090971 1.090970 1.090972 1.090980 R12 1.090973 1.090977 1.090984 1.090994 1.091004 R13 1.105374 1.105481 1.105583 1.105681 1.105780 A1 118.977376 119.055660 119.125781 119.184728 119.232466 A2 118.941704 118.993556 119.041073 119.087477 119.134000 A3 96.132143 95.956225 95.773724 95.590503 95.409132 A4 118.818995 118.884632 118.948543 119.011183 119.073060 A5 96.080400 95.887015 95.711317 95.554809 95.417785 A6 95.861134 95.674870 95.502230 95.336055 95.170350 A7 112.088877 112.086787 112.086532 112.090522 112.098652 A8 112.129458 112.151667 112.171104 112.186546 112.198389 A9 106.730224 106.716412 106.705132 106.695485 106.687876 A10 110.251556 110.279227 110.304265 110.327537 110.349253 A11 107.668787 107.640069 107.612717 107.588322 107.567164 A12 107.711373 107.701767 107.692092 107.679437 107.662568 A13 112.031239 112.036287 112.045943 112.062274 112.085797 A14 106.738390 106.723853 106.709663 106.695544 106.681173 A15 112.178811 112.194558 112.208179 112.217581 112.221746 A16 107.662868 107.640923 107.616567 107.592010 107.570849 A17 110.233991 110.262196 110.289719 110.316723 110.343256 A18 107.737202 107.720260 107.703368 107.684447 107.660733 A19 112.050418 112.063742 112.078698 112.092838 112.107038 A20 112.181502 112.188195 112.191961 112.194737 112.197707 A21 106.735608 106.723001 106.712540 106.703941 106.695953 A22 110.229348 110.254210 110.278139 110.301348 110.324510 A23 107.652127 107.632697 107.615056 107.598253 107.581222 A24 107.731939 107.715040 107.696585 107.678139 107.659043 D1 -162.318759 -161.901342 -161.534224 -161.232178 -160.983951 D2 -37.686832 -37.217063 -36.801777 -36.453673 -36.160997 D3 80.034236 80.496110 80.903440 81.238767 81.512820 D4 38.307203 38.105742 37.879610 37.614493 37.318400 D5 162.939130 162.790021 162.612057 162.392998 162.141354 D6 -79.339801 -79.496806 -79.682726 -79.914563 -80.184828 D7 -61.874638 -61.768252 -61.697533 -61.672553 -61.680066 D8 62.757289 62.916027 63.034914 63.105952 63.142889 D9 -179.521642 -179.370800 -179.259869 -179.201608 -179.183294 D10 161.797241 161.451708 161.156816 160.942713 160.814067 D11 -80.589694 -80.967949 -81.295731 -81.539252 -81.689416 D12 37.195109 36.796017 36.446491 36.176469 35.990937 D13 -38.803263 -38.533459 -38.238955 -37.889498 -37.477067 D14 78.809802 79.046883 79.308498 79.628537 80.019450 D15 -163.405394 -163.189151 -162.949280 -162.655743 -162.300197 D16 61.323133 61.278534 61.283998 61.362432 61.515188 D17 178.936199 178.858876 178.831451 178.880467 179.011705 D18 -63.278998 -63.377157 -63.426328 -63.403812 -63.307942 D19 -161.767716 -161.521180 -161.304042 -161.097831 -160.909123 D20 -37.154813 -36.859726 -36.596240 -36.346003 -36.113104 D21 80.623370 80.893849 81.130549 81.354618 81.561052 D22 38.825369 38.451460 38.075148 37.715902 37.363843 D23 163.438272 163.112913 162.782951 162.467730 162.159863 D24 -78.783545 -79.133511 -79.490261 -79.831650 -80.165982 D25 -61.428607 -61.483930 -61.569371 -61.663157 -61.772133 D26 63.184295 63.177524 63.138431 63.088670 63.023887 D27 -179.037521 -179.068901 -179.134781 -179.210709 -179.301958 41 42 43 44 45 Eigenvalues -- -0.005112 -0.003923 -0.002757 -0.001615 -0.000494 R1 1.482346 1.481972 1.481629 1.481312 1.481008 R2 1.482448 1.482033 1.481635 1.481246 1.480871 R3 1.482497 1.482071 1.481660 1.481254 1.480864 R4 3.008000 3.036000 3.064000 3.092000 3.120000 R5 1.091036 1.091050 1.091066 1.091083 1.091104 R6 1.090983 1.091002 1.091020 1.091036 1.091046 R7 1.106011 1.106072 1.106126 1.106177 1.106231 R8 1.091015 1.091023 1.091033 1.091045 1.091060 R9 1.106026 1.106105 1.106174 1.106235 1.106296 R10 1.091017 1.091042 1.091072 1.091103 1.091132 R11 1.090994 1.091014 1.091039 1.091057 1.091064 R12 1.091014 1.091029 1.091052 1.091085 1.091126 R13 1.105881 1.105986 1.106091 1.106187 1.106263 A1 119.271629 119.306259 119.338724 119.370529 119.402783 A2 119.178336 119.217176 119.248486 119.274571 119.300094 A3 95.229072 95.044603 94.851273 94.651596 94.456814 A4 119.133904 119.193683 119.252577 119.309329 119.360896 A5 95.299202 95.193510 95.092120 94.986355 94.875909 A6 95.008440 94.861324 94.742264 94.650415 94.566348 A7 112.108931 112.119517 112.129940 112.139354 112.145487 A8 112.207792 112.215962 112.223598 112.231243 112.239955 A9 106.682741 106.680159 106.678999 106.678121 106.677217 A10 110.369579 110.388507 110.406338 110.423220 110.439263 A11 107.548480 107.531033 107.514318 107.497788 107.479838 A12 107.642538 107.621209 107.599652 107.579743 107.564614 A13 112.113590 112.140905 112.164721 112.184765 112.202287 A14 106.667203 106.655972 106.648451 106.644506 106.643172 A15 112.221519 112.218205 112.213268 112.208051 112.204033 A16 107.555380 107.545698 107.539774 107.534553 107.525849 A17 110.368900 110.392418 110.413676 110.433503 110.452784 A18 107.631993 107.600892 107.570334 107.541432 107.515390 A19 112.125561 112.152579 112.188888 112.225798 112.251853 A20 112.201111 112.203305 112.202979 112.199402 112.193768 A21 106.685920 106.672366 106.655306 106.640338 106.634685 A22 110.348932 110.374896 110.402673 110.431523 110.458607 A23 107.563222 107.544500 107.527292 107.515217 107.510069 A24 107.636365 107.608258 107.572705 107.531542 107.490074 D1 -160.767930 -160.561361 -160.351280 -160.119559 -159.848750 D2 -35.902564 -35.656135 -35.408168 -35.140581 -34.836739 D3 81.748975 81.972446 82.197761 82.444873 82.734610 D4 37.015170 36.727491 36.468752 36.249702 36.078923 D5 161.880536 161.632718 161.411865 161.228679 161.090934 D6 -80.467925 -80.738702 -80.982207 -81.185867 -81.337716 D7 -61.699344 -61.716584 -61.730913 -61.732520 -61.697594 D8 63.166022 63.188643 63.212200 63.246458 63.314417 D9 -179.182439 -179.182777 -179.181872 -179.168089 -179.114233 D10 160.750525 160.717543 160.690881 160.650672 160.589020 D11 -81.765004 -81.801616 -81.827001 -81.864955 -81.928351 D12 35.871720 35.788625 35.718831 35.640545 35.542563 D13 -37.024626 -36.567223 -36.129843 -35.724317 -35.348405 D14 80.459845 80.913619 81.352274 81.760056 82.134223 D15 -161.903432 -161.496141 -161.101894 -160.734444 -160.394862 D16 61.722514 61.958917 62.209861 62.457321 62.680350 D17 179.206985 179.439758 179.691978 179.941694 -179.837021 D18 -63.156291 -62.970001 -62.762190 -62.552806 -62.366107 D19 -160.761254 -160.683474 -160.692261 -160.763585 -160.833787 D20 -35.915619 -35.780428 -35.724016 -35.730696 -35.748687 D21 81.726706 81.820650 81.823255 81.755501 81.680704 D22 36.997173 36.585768 36.113166 35.595575 35.087157 D23 161.842808 161.488814 161.081411 160.628463 160.172257 D24 -80.514866 -80.910109 -81.371318 -81.885339 -82.398352 D25 -61.918757 -62.133087 -62.429361 -62.780678 -63.120820 D26 62.926878 62.769959 62.538884 62.252210 61.964280 D27 -179.430796 -179.628963 -179.913845 179.738408 179.393672 46 47 48 49 50 Eigenvalues -- 0.000605 0.001661 0.002701 0.003716 0.004708 R1 1.480700 1.479731 1.479111 1.478552 1.478135 R2 1.480508 1.479877 1.479466 1.479011 1.478566 R3 1.480506 1.479855 1.479491 1.479162 1.478815 R4 3.148000 3.176000 3.204000 3.232000 3.260000 R5 1.091132 1.091949 1.092154 1.092408 1.092710 R6 1.091053 1.090819 1.090761 1.090698 1.090649 R7 1.106288 1.106115 1.106138 1.106075 1.105919 R8 1.091078 1.090841 1.090831 1.090847 1.090857 R9 1.106356 1.106055 1.106026 1.106034 1.106050 R10 1.091162 1.091992 1.092102 1.092226 1.092402 R11 1.091067 1.091932 1.092296 1.092692 1.092985 R12 1.091164 1.090729 1.090639 1.090601 1.090611 R13 1.106320 1.106103 1.105822 1.105531 1.105354 A1 119.435476 119.504835 119.585661 119.664566 119.718662 A2 119.326693 119.445079 119.503712 119.546810 119.576240 A3 94.272287 94.216747 93.994571 93.767236 93.691148 A4 119.407828 119.377793 119.365739 119.371214 119.407930 A5 94.765424 94.594306 94.376151 94.084422 93.750789 A6 94.472655 94.101343 94.038045 94.032343 93.924884 A7 112.146480 111.471729 111.342857 111.201762 111.046788 A8 112.250526 112.772152 112.864111 112.947722 113.021109 A9 106.677056 106.726302 106.729721 106.767714 106.853370 A10 110.454196 110.464292 110.482949 110.489987 110.480847 A11 107.458895 106.964288 106.868586 106.755383 106.631968 A12 107.556526 108.144924 108.252165 108.375771 108.504033 A13 112.220351 112.728007 112.778445 112.824375 112.875025 A14 106.644337 106.766418 106.773201 106.780016 106.819949 A15 112.199826 111.558021 111.480244 111.406047 111.300936 A16 107.512797 108.125767 108.180509 108.229802 108.309087 A17 110.472089 110.464149 110.472751 110.486460 110.490379 A18 107.490717 106.897425 106.853882 106.811114 106.742779 A19 112.267011 111.408749 111.170122 110.959692 110.797675 A20 112.188587 112.753559 112.855516 112.940806 113.000858 A21 106.637905 106.808757 106.945544 107.067420 107.149651 A22 110.481177 110.436578 110.404134 110.364625 110.339588 A23 107.507690 106.944437 106.772405 106.644835 106.582351 A24 107.453268 108.199621 108.408434 108.582385 108.692480 D1 -159.541144 -151.721169 -150.384302 -148.907745 -147.251908 D2 -34.500138 -26.790928 -25.459642 -24.020402 -22.442277 D3 83.067131 91.817625 93.335384 94.999497 96.834489 D4 35.945777 43.101547 43.874949 44.759990 45.827638 D5 160.986782 168.031789 168.799610 169.647334 170.637269 D6 -81.445948 -73.359658 -72.405364 -71.332767 -70.085965 D7 -61.619960 -54.019930 -53.053105 -52.035810 -50.803663 D8 63.421046 70.910311 71.871555 72.851533 74.005967 D9 -179.011685 -170.481136 -169.333419 -168.128568 -166.717266 D10 160.523625 168.148457 168.644854 169.056150 169.598022 D11 -81.998923 -73.265952 -72.669207 -72.166639 -71.472254 D12 35.440505 43.184655 43.691777 44.107731 44.688051 D13 -34.975952 -26.664226 -25.594626 -24.587489 -23.459426 D14 82.501501 91.921366 93.091313 94.189722 95.470297 D15 -160.059071 -151.628027 -150.547703 -149.535908 -148.369398 D16 62.887754 70.665453 71.534045 72.367294 73.184189 D17 -179.634793 -170.748955 -169.780016 -168.855496 -167.886088 D18 -62.195365 -54.298349 -53.419032 -52.581126 -51.725783 D19 -160.821156 -151.062034 -148.444253 -146.096359 -144.401270 D20 -35.698055 -26.232464 -23.766303 -21.569884 -19.988361 D21 81.685899 92.485531 95.356109 97.897320 99.705313 D22 34.661444 43.741720 45.783445 47.531048 48.637392 D23 159.784546 168.571289 170.461395 172.057523 173.050302 D24 -82.831500 -72.710715 -70.416194 -68.475272 -67.256025 D25 -63.371673 -53.873705 -51.541366 -49.453959 -47.905179 D26 61.751429 70.955864 73.136585 75.072516 76.507731 D27 179.135383 -170.326140 -167.741004 -165.460279 -163.798596 51 Eigenvalues -- 0.005674 R1 1.477845 R2 1.478112 R3 1.478419 R4 3.288000 R5 1.093117 R6 1.090608 R7 1.105635 R8 1.090781 R9 1.105931 R10 1.092741 R11 1.093229 R12 1.090614 R13 1.105221 A1 119.739143 A2 119.586035 A3 93.782070 A4 119.494871 A5 93.363111 A6 93.693729 A7 110.837673 A8 113.101313 A9 106.983116 A10 110.444414 A11 106.497058 A12 108.677101 A13 112.967277 A14 106.913129 A15 111.089477 A16 108.488408 A17 110.469507 A18 106.613080 A19 110.669108 A20 113.051779 A21 107.200763 A22 110.326944 A23 106.530142 A24 108.784542 D1 -145.000615 D2 -20.342114 D3 99.281669 D4 47.471638 D5 172.130139 D6 -68.246078 D7 -48.946059 D8 75.712442 D9 -164.663775 D10 170.835235 D11 -69.899581 D12 46.048305 D13 -21.625597 D14 97.639588 D15 -146.412526 D16 74.538929 D17 -166.195886 D18 -50.248001 D19 -143.040547 D20 -18.705664 D21 101.166842 D22 49.401030 D23 173.735914 D24 -66.391581 D25 -46.571745 D26 77.763139 D27 -162.364356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204330 -0.364794 0.127832 2 6 0 -0.045240 -0.067455 1.566688 3 1 0 0.987891 0.207077 1.795107 4 1 0 -0.731476 0.701601 1.923141 5 1 0 -0.249305 -1.005708 2.114836 6 6 0 -1.462851 -0.007249 -0.559993 7 1 0 -1.405251 -0.127566 -1.642587 8 1 0 -2.245242 -0.686241 -0.172801 9 1 0 -1.775874 1.008033 -0.304451 10 6 0 0.765588 -1.254725 -0.545223 11 1 0 0.962821 -0.910394 -1.563892 12 1 0 1.700464 -1.362185 0.006046 13 1 0 0.289572 -2.248072 -0.635688 14 17 0 1.327075 2.381971 -0.831868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477845 0.000000 3 H 2.127965 1.093117 0.000000 4 H 2.153652 1.090608 1.793647 0.000000 5 H 2.088295 1.105635 1.761740 1.784416 0.000000 6 C 1.478112 2.556562 3.405667 2.683902 3.102309 7 H 2.152411 3.486070 4.202006 3.722352 4.028097 8 H 2.087829 2.872060 3.888938 2.934377 3.052722 9 H 2.131027 2.766393 3.562033 2.479281 3.498359 10 C 1.478419 2.554843 2.768291 3.487297 2.857960 11 H 2.126464 3.395182 3.540091 4.198639 3.874451 12 H 2.153569 2.675708 2.484167 3.721397 2.894075 13 H 2.091325 3.117315 3.524794 4.036176 3.065818 14 Cl 3.288000 3.692696 3.427274 3.827708 4.758614 6 7 8 9 10 6 C 0.000000 7 H 1.090781 0.000000 8 H 1.105931 1.782686 0.000000 9 H 1.092741 1.793754 1.763010 0.000000 10 C 2.553890 2.680902 3.086579 3.411316 0.000000 11 H 2.776214 2.495352 3.503862 3.573094 1.093229 12 H 3.487522 3.726626 4.007179 4.218918 1.090614 13 H 2.845699 2.895310 3.013115 3.870143 1.105221 14 Cl 3.683202 3.797452 4.754970 3.434264 3.690934 11 12 13 14 11 H 0.000000 12 H 1.792467 0.000000 13 H 1.761877 1.785282 0.000000 14 Cl 3.392374 3.854896 4.748915 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4171672 1.6395619 1.6387593 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.42745 -10.33149 -10.22987 -10.22977 -10.22963 Alpha occ. eigenvalues -- -9.33951 -7.09990 -7.09617 -7.09616 -0.87996 Alpha occ. eigenvalues -- -0.75219 -0.75175 -0.67281 -0.58626 -0.50039 Alpha occ. eigenvalues -- -0.50019 -0.49791 -0.43732 -0.43686 -0.41821 Alpha occ. eigenvalues -- -0.40788 -0.40757 -0.22151 -0.21446 -0.21443 Alpha virt. eigenvalues -- -0.13934 0.05767 0.11289 0.11355 0.11797 Alpha virt. eigenvalues -- 0.11890 0.12794 0.14347 0.14509 0.17030 Alpha virt. eigenvalues -- 0.19416 0.25183 0.25394 0.38812 0.45963 Alpha virt. eigenvalues -- 0.46042 0.47848 0.48502 0.48612 0.49275 Alpha virt. eigenvalues -- 0.59965 0.60113 0.63800 0.66692 0.66904 Alpha virt. eigenvalues -- 0.67355 0.72184 0.72568 0.76581 0.82652 Alpha virt. eigenvalues -- 0.82920 0.84302 0.85807 0.88371 0.90031 Alpha virt. eigenvalues -- 0.90319 0.90446 0.94143 0.94199 0.98829 Alpha virt. eigenvalues -- 0.98836 0.99095 0.99142 1.00087 1.18748 Alpha virt. eigenvalues -- 1.32106 1.32484 1.37063 1.37413 1.68341 Alpha virt. eigenvalues -- 1.77264 1.77385 1.83631 1.96673 1.98682 Alpha virt. eigenvalues -- 1.98964 2.07479 2.08130 2.19165 2.21398 Alpha virt. eigenvalues -- 2.23139 2.23496 2.38398 2.38566 2.49624 Alpha virt. eigenvalues -- 2.70601 2.70681 4.04028 4.22229 4.22343 Alpha virt. eigenvalues -- 4.32200 4.41156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.691389 0.396079 -0.020141 -0.029998 -0.027731 0.394983 2 C 0.396079 5.159523 0.364785 0.376859 0.333838 -0.056575 3 H -0.020141 0.364785 0.450630 -0.020357 -0.019346 0.003537 4 H -0.029998 0.376859 -0.020357 0.484409 -0.023957 -0.004039 5 H -0.027731 0.333838 -0.019346 -0.023957 0.532353 -0.000266 6 C 0.394983 -0.056575 0.003537 -0.004039 -0.000266 5.160416 7 H -0.030186 0.004342 -0.000159 0.000045 -0.000131 0.377014 8 H -0.027357 -0.002002 0.000031 0.000391 0.000485 0.332942 9 H -0.020393 -0.004238 -0.000166 0.002981 0.000255 0.365549 10 C 0.393588 -0.056297 -0.004180 0.004402 -0.002211 -0.056766 11 H -0.019713 0.003473 -0.000188 -0.000158 0.000045 -0.004087 12 H -0.030402 -0.004013 0.002872 0.000055 0.000441 0.004407 13 H -0.027511 -0.000080 0.000254 -0.000136 0.000439 -0.002420 14 Cl 0.055176 -0.004837 0.000453 -0.000392 0.000758 -0.004800 7 8 9 10 11 12 1 C -0.030186 -0.027357 -0.020393 0.393588 -0.019713 -0.030402 2 C 0.004342 -0.002002 -0.004238 -0.056297 0.003473 -0.004013 3 H -0.000159 0.000031 -0.000166 -0.004180 -0.000188 0.002872 4 H 0.000045 0.000391 0.002981 0.004402 -0.000158 0.000055 5 H -0.000131 0.000485 0.000255 -0.002211 0.000045 0.000441 6 C 0.377014 0.332942 0.365549 -0.056766 -0.004087 0.004407 7 H 0.483242 -0.023787 -0.020453 -0.003834 0.002732 0.000048 8 H -0.023787 0.533380 -0.019599 -0.000611 0.000275 -0.000140 9 H -0.020453 -0.019599 0.452323 0.003607 -0.000189 -0.000152 10 C -0.003834 -0.000611 0.003607 5.163785 0.363727 0.377064 11 H 0.002732 0.000275 -0.000189 0.363727 0.448695 -0.020297 12 H 0.000048 -0.000140 -0.000152 0.377064 -0.020297 0.486247 13 H 0.000449 0.000588 0.000039 0.334493 -0.018962 -0.024149 14 Cl -0.000419 0.000773 0.000406 -0.005364 0.000776 -0.000363 13 14 1 C -0.027511 0.055176 2 C -0.000080 -0.004837 3 H 0.000254 0.000453 4 H -0.000136 -0.000392 5 H 0.000439 0.000758 6 C -0.002420 -0.004800 7 H 0.000449 -0.000419 8 H 0.000588 0.000773 9 H 0.000039 0.000406 10 C 0.334493 -0.005364 11 H -0.018962 0.000776 12 H -0.024149 -0.000363 13 H 0.531538 0.000763 14 Cl 0.000763 17.696749 Mulliken charges: 1 1 C 0.302218 2 C -0.510856 3 H 0.241975 4 H 0.209897 5 H 0.205028 6 C -0.509893 7 H 0.211096 8 H 0.204631 9 H 0.240031 10 C -0.511402 11 H 0.243872 12 H 0.208384 13 H 0.204697 14 Cl -0.739678 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302218 2 C 0.146044 6 C 0.145866 10 C 0.145551 14 Cl -0.739678 Electronic spatial extent (au): = 912.1355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3859 Y= -9.6688 Z= 3.3619 Tot= 11.5670 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9876 YY= -56.3573 ZZ= -38.0069 XY= -11.5788 XZ= 4.0497 YZ= 7.2733 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4630 YY= -10.9067 ZZ= 7.4437 XY= -11.5788 XZ= 4.0497 YZ= 7.2733 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.7410 YYY= -117.7953 ZZZ= 28.6170 XYY= -37.9986 XXY= -37.9020 XXZ= 12.9903 XZZ= -15.8075 YZZ= -30.2786 YYZ= 23.4354 XYZ= 8.8599 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.9736 YYYY= -724.4373 ZZZZ= -251.9193 XXXY= -136.2279 XXXZ= 49.7243 YYYX= -172.1633 YYYZ= 108.4201 ZZZX= 43.7223 ZZZY= 79.0587 XXYY= -189.2631 XXZZ= -101.9650 YYZZ= -159.9787 XXYZ= 35.5383 YYXZ= 30.4653 ZZXY= -46.4455 N-N= 2.073042276032D+02 E-N=-1.872821719987D+03 KE= 6.147609663663D+02 B after Tr= -0.206248 -0.373314 0.131840 Rot= 0.999996 -0.002507 -0.000764 0.000493 Ang= -0.31 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,10,B12,1,A11,2,D10,0 Cl,1,B13,2,A12,3,D11,0 Variables: B1=1.47784474 B2=1.09311703 B3=1.09060774 B4=1.10563458 B5=1.47811192 B6=1.09078099 B7=1.10593098 B8=1.09274148 B9=1.47841894 B10=1.0932292 B11=1.09061382 B12=1.10522067 B13=3.288 A1=110.83767327 A2=113.1013132 A3=106.98311633 A4=119.73914317 A5=112.96727661 A6=106.91312867 A7=111.08947732 A8=119.58603458 A9=110.669108 A10=113.0517793 A11=107.20076328 A12=93.78207004 D1=124.65850105 D2=-115.71771585 D3=-145.00061484 D4=170.83523453 D5=-69.89958064 D6=46.04830506 D7=47.47163814 D8=-143.04054732 D9=-18.70566359 D10=101.16684184 D11=-48.94605887 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\Scan\RB3LYP\6-31G(d)\C4H9Cl1\BESSELMAN\30-Jul-20 20\0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY SCRF=(PCM,Solvent =Cyclohexane) Geom=Connectivity\\C4H9Cl tert-butyl chloride scan in cy clohexane\\0,1\C,-0.2043301544,-0.3647941271,0.1278321338\C,-0.0452404 93,-0.0674546131,1.5666875\H,0.9878913389,0.2070773736,1.7951073745\H, -0.7314761043,0.7016011215,1.9231411376\H,-0.2493050341,-1.0057076462, 2.1148359688\C,-1.4628506058,-0.0072494656,-0.5599926629\H,-1.40525138 86,-0.1275657903,-1.6425865309\H,-2.2452422146,-0.686241131,-0.1728014 596\H,-1.7758743958,1.0080330774,-0.3044512845\C,0.7655878791,-1.25472 54246,-0.5452234824\H,0.9628210515,-0.9103936718,-1.5638916337\H,1.700 4636914,-1.3621852584,0.0060460559\H,0.2895719817,-2.2480721734,-0.635 6879673\Cl,1.3270746293,2.3819709366,-0.8318683785\\Version=ES64L-G16R evC.01\HF=-618.0609302,-618.06061,-618.0600316,-618.0592354,-618.05825 74,-618.0571278,-618.0558729,-618.0545153,-618.0530747,-618.0515681,-6 18.0500099,-618.0484123,-618.0467854,-618.0451379,-618.0434776,-618.04 18111,-618.0401439,-618.0384807,-618.036825,-618.0351799,-618.0335477, -618.0319303,-618.0303294,-618.0287466,-618.0271833,-618.0256404,-618. 0241183,-618.0226174,-618.0211379,-618.0196802,-618.0182449,-618.01683 23,-618.0154421,-618.0140739,-618.0127272,-618.011402,-618.0100989,-61 8.008818,-618.0075598,-618.0063245,-618.0051123,-618.0039232,-618.0027 574,-618.0016147,-618.0004944,-617.9993949,-617.9983386,-617.9972991,- 617.9962842,-617.9952924,-617.994326\RMSD=4.248e-09,3.541e-09,2.578e-0 9,7.707e-09,2.800e-09,3.189e-09,3.753e-09,4.273e-09,4.715e-09,5.083e-0 9,5.386e-09,5.632e-09,5.822e-09,5.969e-09,6.080e-09,6.161e-09,6.223e-0 9,6.272e-09,6.322e-09,6.373e-09,6.411e-09,6.420e-09,6.390e-09,6.337e-0 9,6.304e-09,6.284e-09,6.268e-09,6.257e-09,6.290e-09,6.387e-09,6.547e-0 9,7.781e-09,7.523e-09,7.986e-09,7.977e-09,7.196e-09,6.060e-09,5.257e-0 9,5.347e-09,6.664e-09,9.180e-09,5.859e-09,7.033e-09,7.924e-09,8.698e-0 9,9.338e-09,8.439e-09,8.653e-09,9.982e-09,7.999e-09,6.436e-09\PG=C01 [ X(C4H9Cl1)]\\@ The archive entry for this job was punched. Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 4 hours 47 minutes 13.0 seconds. Elapsed time: 0 days 0 hours 24 minutes 47.1 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 30 16:08:42 2020.